cif core
type: Ontology
comment: Generated with dic2owl from cif_core.dic
imports: cif-ddl

atom analytical.analyte
type: Class
pref label: _atom_analytical.analyte
definition.id: _atom_analytical.analyte
definition.update: 2022-11-19
description.text: Symbol of the element for which a particular composition refers to, as given by _atom_analytical.analyte_mass_percent.
enumeration set.detail: ['Actinium', 'Silver', 'Aluminum', 'Americium', 'Argon', 'Arsenic', 'Astatine', 'Gold', 'Boron', 'Barium', 'Beryllium', 'Bohrium', 'Bismuth', 'Berkelium', 'Bromine', 'Carbon', 'Calcium', 'Cadmium', 'Cerium', 'Californium', 'Chlorine', 'Curium', 'Copernicium', 'Cobalt', 'Chromium', 'Cesium', 'Copper', 'Deuterium', 'Dubnium', 'Darmstadtium', 'Dysprosium', 'Erbium', 'Einsteinium', 'Europium', 'Fluorine', 'Iron', 'Flerovium', 'Fermium', 'Francium', 'Gallium', 'Gadolinium', 'Germanium', 'Hydrogen', 'Helium', 'Hafnium', 'Mercury', 'Holmium', 'Hassium', 'Iodine', 'Indium', 'Iridium', 'Potassium', 'Krypton', 'Lanthanum', 'Lithium', 'Lawrencium', 'Lutetium', 'Livermorium', 'Moscovium', 'Mendelevium', 'Magnesium', 'Manganese', 'Molybdenum', 'Meitnerium', 'Nitrogen', 'Sodium', 'Niobium', 'Neodymium', 'Neon', 'Nihonium', 'Nickel', 'Nobelium', 'Neptunium', 'Oxygen', 'Oganesson', 'Osmium', 'Phosphorus', 'Protactinium', 'Lead', 'Palladium', 'Promethium', 'Polonium', 'Praseodymium', 'Platinum', 'Plutonium', 'Radium', 'Rubidium', 'Rhenium', 'Rutherfordium', 'Roentgenium', 'Rhodium', 'Radon', 'Ruthenium', 'Sulfur', 'Antimony', 'Scandium', 'Selenium', 'Seaborgium', 'Silicon', 'Samarium', 'Tin', 'Strontium', 'Tantalum', 'Terbium', 'Technetium', 'Tellurium', 'Thorium', 'Titanium', 'Thallium', 'Thulium', 'Tennessine', 'Uranium', 'Vanadium', 'Tungsten', 'Xenon', 'Yttrium', 'Ytterbium', 'Zinc', 'Zirconium']
enumeration set.state: ['Ac', 'Ag', 'Al', 'Am', 'Ar', 'As', 'At', 'Au', 'B', 'Ba', 'Be', 'Bh', 'Bi', 'Bk', 'Br', 'C', 'Ca', 'Cd', 'Ce', 'Cf', 'Cl', 'Cm', 'Cn', 'Co', 'Cr', 'Cs', 'Cu', 'D', 'Db', 'Ds', 'Dy', 'Er', 'Es', 'Eu', 'F', 'Fe', 'Fl', 'Fm', 'Fr', 'Ga', 'Gd', 'Ge', 'H', 'He', 'Hf', 'Hg', 'Ho', 'Hs', 'I', 'In', 'Ir', 'K', 'Kr', 'La', 'Li', 'Lr', 'Lu', 'Lv', 'Mc', 'Md', 'Mg', 'Mn', 'Mo', 'Mt', 'N', 'Na', 'Nb', 'Nd', 'Ne', 'Nh', 'Ni', 'No', 'Np', 'O', 'Og', 'Os', 'P', 'Pa', 'Pb', 'Pd', 'Pm', 'Po', 'Pr', 'Pt', 'Pu', 'Ra', 'Rb', 'Re', 'Rf', 'Rg', 'Rh', 'Rn', 'Ru', 'S', 'Sb', 'Sc', 'Se', 'Sg', 'Si', 'Sm', 'Sn', 'Sr', 'Ta', 'Tb', 'Tc', 'Te', 'Th', 'Ti', 'Tl', 'Tm', 'Ts', 'U', 'V', 'W', 'Xe', 'Y', 'Yb', 'Zn', 'Zr']
name.category id: atom_analytical
name.object id: analyte
type.container: Single
type.contents: Word
type.purpose: State
type.source: Assigned
subclass of: ATOM ANALYTICAL
subclass of: Assigned
subclass of: Single
subclass of: State
subclass of: Word

atom analytical.analyte mass percent
type: Class
pref label: _atom_analytical.analyte_mass_percent
definition.id: _atom_analytical.analyte_mass_percent
definition.update: 2022-11-19
description.text: Mass percentage of the analyte element derived from elemental analysis.
enumeration.range: 0.0:100.0
name.category id: atom_analytical
name.object id: analyte_mass_percent
type.container: Single
type.contents: Real
type.purpose: Measurand
type.source: Derived
units.code: none
subclass of: ATOM ANALYTICAL
subclass of: Derived
subclass of: Measurand
subclass of: Real
subclass of: Single

atom analytical.analyte mass percent su
type: Class
pref label: _atom_analytical.analyte_mass_percent_su
definition.id: _atom_analytical.analyte_mass_percent_su
definition.update: 2023-07-01
description.text: Standard uncertainty of _atom_analytical.analyte_mass_percent.
name.category id: atom_analytical
name.linked item id: _atom_analytical.analyte_mass_percent
name.object id: analyte_mass_percent_su
type.container: Single
type.contents: Real
type.purpose: SU
type.source: Related
units.code: none
subclass of: ATOM ANALYTICAL
subclass of: Real
subclass of: Related
subclass of: SU
subclass of: Single

atom analytical.chemical species
type: Class
pref label: _atom_analytical.chemical_species
definition.id: _atom_analytical.chemical_species
definition.update: 2023-01-13
description.text: Chemical formula of the species for which the corresponding _atom_analytical.chemical_species_mass_percent refers. The following rules apply in the construction of the formula: 1. Only recognized element symbols may be used. 2. The first element corresponds to the analyte. The remaining elements should be given in alphabetical order by symbol. 3. Each element symbol is followed by a 'count' number. A count of '1' may be omitted. 4. A space or parenthesis must separate each cluster of (element symbol + count). A formula cannot begin with a paranthesis. 5. Where a group of elements is enclosed in parentheses, the multiplier for the group must follow the closing parentheses. That is, all element and group multipliers are assumed to be printed as subscripted numbers.
description example.case: ['Fe2 O3', 'Li', 'Si O2', 'Ca S O4 (H2 O)2']
name.category id: atom_analytical
name.object id: chemical_species
type.container: Single
type.contents: Text
type.purpose: Encode
type.source: Assigned
subclass of: ATOM ANALYTICAL
subclass of: Assigned
subclass of: Encode
subclass of: Single
subclass of: Text

atom analytical.chemical species mass percent
type: Class
pref label: _atom_analytical.chemical_species_mass_percent
definition.id: _atom_analytical.chemical_species_mass_percent
definition.update: 2022-11-19
description.text: Mass percentage of the chemical species given in _atom_analytical.chemical_species as derived from elemental analysis. This is most often used in elemental compositions determined by XRF, where elements are reported as equivalent mass percentages of their relevant oxide. For example: Al is reported as Al2O3, P is reported as P2O5.
enumeration.range: 0.0:100.0
name.category id: atom_analytical
name.object id: chemical_species_mass_percent
type.container: Single
type.contents: Real
type.purpose: Measurand
type.source: Derived
units.code: none
subclass of: ATOM ANALYTICAL
subclass of: Derived
subclass of: Measurand
subclass of: Real
subclass of: Single

atom analytical.chemical species mass percent su
type: Class
pref label: _atom_analytical.chemical_species_mass_percent_su
definition.id: _atom_analytical.chemical_species_mass_percent_su
definition.update: 2023-07-01
description.text: Standard uncertainty of _atom_analytical.chemical_species_mass_percent.
name.category id: atom_analytical
name.linked item id: _atom_analytical.chemical_species_mass_percent
name.object id: chemical_species_mass_percent_su
type.container: Single
type.contents: Real
type.purpose: SU
type.source: Related
units.code: none
subclass of: ATOM ANALYTICAL
subclass of: Real
subclass of: Related
subclass of: SU
subclass of: Single

atom analytical.id
type: Class
pref label: _atom_analytical.id
definition.id: _atom_analytical.id
definition.update: 2022-11-18
description.text: Arbitrary label uniquely identifying a single composition value.
name.category id: atom_analytical
name.object id: id
type.container: Single
type.contents: Word
type.purpose: Key
type.source: Assigned
subclass of: ATOM ANALYTICAL
subclass of: Assigned
subclass of: Key
subclass of: Single
subclass of: Word

atom analytical.meas id
type: Class
pref label: _atom_analytical.meas_id
definition.id: _atom_analytical.meas_id
definition.update: 2022-11-18
description.text: Arbitrary label identifying the source of an elemental composition. This code must match the _atom_analytical_source.id of the associated technique in the analytical source list.
name.category id: atom_analytical
name.linked item id: _atom_analytical_source.id
name.object id: meas_id
type.container: Single
type.contents: Word
type.purpose: Link
type.source: Assigned
subclass of: ATOM ANALYTICAL
subclass of: Assigned
subclass of: Link
subclass of: Single
subclass of: Word

atom analytical mass loss.id
type: Class
pref label: _atom_analytical_mass_loss.id
definition.id: _atom_analytical_mass_loss.id
definition.update: 2022-11-21
description.text: Arbitrary label uniquely identifying the source of an elemental composition value. This value is used by _atom_analytical.meas_id to link individual composition values to their corresponding technique of determination.
name.category id: atom_analytical_mass_loss
name.object id: id
type.container: Single
type.contents: Word
type.purpose: Key
type.source: Assigned
subclass of: ATOM ANALYTICAL MASS LOSS
subclass of: Assigned
subclass of: Key
subclass of: Single
subclass of: Word

atom analytical mass loss.meas id
type: Class
pref label: _atom_analytical_mass_loss.meas_id
definition.id: _atom_analytical_mass_loss.meas_id
definition.update: 2022-11-18
description.text: Arbitrary label identifying the source of an elemental composition. This code must match the _atom_analytical_source.id of the associated technique in the analytical source list.
name.category id: atom_analytical_mass_loss
name.linked item id: _atom_analytical_source.id
name.object id: meas_id
type.container: Single
type.contents: Word
type.purpose: Link
type.source: Assigned
subclass of: ATOM ANALYTICAL MASS LOSS
subclass of: Assigned
subclass of: Link
subclass of: Single
subclass of: Word

atom analytical mass loss.percent
type: Class
pref label: _atom_analytical_mass_loss.percent
definition.id: _atom_analytical_mass_loss.percent
definition.update: 2022-11-21
description.text: Mass lost by the specimen during specimen preparation expressed as a percentage. The temperature at which the mass loss was recorded is given by _atom_analytical_mass_loss.temperature. A mass gain is represented by a negative value. This data name would be used to record mass loss on drying, or mass loss on ignition, during, for example, fusion bead preparation for XRF analysis.
description example.case: ['12.5', '-7.2']
description example.detail: ['\n Represents a mass loss of 12.5 wt% upon exposure of the specimen\n to the temperature given in _atom_analytical_mass_loss.temperature.', '\n Represents a mass gain of 7.2 wt% upon exposure of the specimen\n to the temperature given in _atom_analytical_mass_loss.temperature.']
name.category id: atom_analytical_mass_loss
name.object id: percent
type.container: Single
type.contents: Real
type.purpose: Measurand
type.source: Derived
units.code: none
subclass of: ATOM ANALYTICAL MASS LOSS
subclass of: Derived
subclass of: Measurand
subclass of: Real
subclass of: Single

atom analytical mass loss.percent su
type: Class
pref label: _atom_analytical_mass_loss.percent_su
definition.id: _atom_analytical_mass_loss.percent_su
definition.update: 2023-07-01
description.text: Standard uncertainty of _atom_analytical_mass_loss.percent.
name.category id: atom_analytical_mass_loss
name.linked item id: _atom_analytical_mass_loss.percent
name.object id: percent_su
type.container: Single
type.contents: Real
type.purpose: SU
type.source: Related
units.code: none
subclass of: ATOM ANALYTICAL MASS LOSS
subclass of: Real
subclass of: Related
subclass of: SU
subclass of: Single

atom analytical mass loss.special details
type: Class
pref label: _atom_analytical_mass_loss.special_details
definition.id: _atom_analytical_mass_loss.special_details
definition.update: 2022-11-21
description.text: Text describing the conditions under which the data were collected that are not able to be captured using other data names within the ATOM_ANALYTICAL_MASS_LOSS category.
name.category id: atom_analytical_mass_loss
name.object id: special_details
type.container: Single
type.contents: Text
type.purpose: Describe
type.source: Recorded
subclass of: ATOM ANALYTICAL MASS LOSS
subclass of: Describe
subclass of: Recorded
subclass of: Single
subclass of: Text

atom analytical mass loss.temperature
type: Class
pref label: _atom_analytical_mass_loss.temperature
definition.id: _atom_analytical_mass_loss.temperature
definition.update: 2022-11-21
description.text: The temperature, in kelvin, at which the mass loss was recorded as given by _atom_analytical_mass_loss.percent. This would be used to record the temperature of drying or ignition, during, for example, fusion bead preparation for XRF analysis.
enumeration.range: 0.0:
name.category id: atom_analytical_mass_loss
name.object id: temperature
type.container: Single
type.contents: Real
type.purpose: Measurand
type.source: Recorded
units.code: kelvins
subclass of: ATOM ANALYTICAL MASS LOSS
subclass of: Measurand
subclass of: Real
subclass of: Recorded
subclass of: Single

atom analytical mass loss.temperature su
type: Class
pref label: _atom_analytical_mass_loss.temperature_su
definition.id: _atom_analytical_mass_loss.temperature_su
definition.update: 2023-07-01
description.text: Standard uncertainty of _atom_analytical_mass_loss.temperature.
name.category id: atom_analytical_mass_loss
name.linked item id: _atom_analytical_mass_loss.temperature
name.object id: analysis_temperature_su
type.container: Single
type.contents: Real
type.purpose: SU
type.source: Related
units.code: kelvins
subclass of: ATOM ANALYTICAL MASS LOSS
subclass of: Real
subclass of: Related
subclass of: SU
subclass of: Single

atom analytical source.equipment make
type: Class
pref label: _atom_analytical_source.equipment_make
definition.id: _atom_analytical_source.equipment_make
definition.update: 2022-11-18
description.text: The make, model or name of the equipment used to determine the elemental composition.
description example.case: ['Bruker', 'ELEMISSION', 'Thermo Fisher Scientific']
name.category id: atom_analytical_source
name.object id: equipment_make
type.container: Single
type.contents: Text
type.purpose: Describe
type.source: Recorded
subclass of: ATOM ANALYTICAL SOURCE
subclass of: Describe
subclass of: Recorded
subclass of: Single
subclass of: Text

atom analytical source.id
type: Class
pref label: _atom_analytical_source.id
definition.id: _atom_analytical_source.id
definition.update: 2022-11-18
description.text: Arbitrary label uniquely identifying the source of an elemental composition value. This value is used by _atom_analytical.meas_id to link individual composition values to their corresponding technique of determination.
name.category id: atom_analytical_source
name.object id: id
type.container: Single
type.contents: Word
type.purpose: Key
type.source: Assigned
subclass of: ATOM ANALYTICAL SOURCE
subclass of: Assigned
subclass of: Key
subclass of: Single
subclass of: Word

atom analytical source.special details
type: Class
pref label: _atom_analytical_source.special_details
definition.id: _atom_analytical_source.special_details
definition.update: 2022-11-18
description.text: Text describing the equipment or conditions under which the data were collected that are not able to be captured using _atom_analytical_source.equipment_make or _atom_analytical_source.technique.
description example.case: ['\n XRF utilising a WDS detector system calibrated for the analysis\n of iron ores.', '\n Laser Induced Breakdown Spectroscopy. Measurements carried out\n by commercial laboratory, report #P90.', '\n Detector calibrated following Smith (2018).']
name.category id: atom_analytical_source
name.object id: special_details
type.container: Single
type.contents: Text
type.purpose: Describe
type.source: Recorded
subclass of: ATOM ANALYTICAL SOURCE
subclass of: Describe
subclass of: Recorded
subclass of: Single
subclass of: Text

atom analytical source.technique
type: Class
pref label: _atom_analytical_source.technique
definition.id: _atom_analytical_source.technique
definition.update: 2022-11-18
description.text: Succinct text or acronym describing the experimental technique used to find the elemental composition. If further details are required to properly describe the experimental technique, or the given acronym is not in common use, use _atom_analytical_source.special_details.
description example.case: ['XRF', 'LIBS', 'ICP OES']
name.category id: atom_analytical_source
name.object id: technique
type.container: Single
type.contents: Text
type.purpose: Describe
type.source: Recorded
subclass of: ATOM ANALYTICAL SOURCE
subclass of: Describe
subclass of: Recorded
subclass of: Single
subclass of: Text

atom scat versus stol.atom type
type: Class
pref label: _atom_scat_versus_stol.atom_type
definition.id: _atom_scat_versus_stol.atom_type
definition.update: 2023-07-05
description.text: The identity of the atom specie(s) representing this atom type. See _atom_type.symbol for further details.
name.category id: atom_scat_versus_stol
name.linked item id: _atom_type.symbol
name.object id: atom_type
type.container: Single
type.contents: Word
type.purpose: Link
type.source: Assigned
subclass of: ATOM SCAT VERSUS STOL
subclass of: Assigned
subclass of: Link
subclass of: Single
subclass of: Word

atom scat versus stol.scat value
type: Class
pref label: _atom_scat_versus_stol.scat_value
definition.id: _atom_scat_versus_stol.scat_value
definition.update: 2023-07-05
description.text: The value of the scattering factor of a particular atom type at a particular stol value.
name.category id: atom_scat_versus_stol
name.object id: scat_value
type.container: Single
type.contents: Real
type.purpose: Measurand
type.source: Assigned
units.code: electrons
subclass of: ATOM SCAT VERSUS STOL
subclass of: Assigned
subclass of: Measurand
subclass of: Real
subclass of: Single

atom scat versus stol.scat value su
type: Class
pref label: _atom_scat_versus_stol.scat_value_su
definition.id: _atom_scat_versus_stol.scat_value_su
definition.update: 2023-07-05
description.text: Standard uncertainty of _atom_scat_versus_stol.scat_value.
name.category id: atom_scat_versus_stol
name.linked item id: _atom_scat_versus_stol.scat_value
name.object id: scat_value_su
type.container: Single
type.contents: Real
type.purpose: SU
type.source: Related
units.code: electrons
subclass of: ATOM SCAT VERSUS STOL
subclass of: Real
subclass of: Related
subclass of: SU
subclass of: Single

atom scat versus stol.stol value
type: Class
pref label: _atom_scat_versus_stol.stol_value
definition.id: _atom_scat_versus_stol.stol_value
definition.update: 2023-07-05
description.text: The value of sin(θ)/λ (sin theta over lambda, stol) to which the accompanying atom symbol and scattering factor value correspond to. A regularly spaced grid is strongly recommended.
name.category id: atom_scat_versus_stol
name.object id: stol_value
type.container: Single
type.contents: Real
type.purpose: Number
type.source: Assigned
units.code: reciprocal_angstroms
subclass of: ATOM SCAT VERSUS STOL
subclass of: Assigned
subclass of: Number
subclass of: Real
subclass of: Single

atom site.ADP type
type: Class
pref label: _atom_site.ADP_type
alias.definition id: ['_atom_site_ADP_type', '_atom_site_thermal_displace_type', '_atom_site.thermal_displace_type']
definition.id: _atom_site.ADP_type
definition.update: 2021-09-24
description.text: Code for type of atomic displacement parameters used for the site.
enumeration set.detail: ['Anisotropic Uij.', 'Isotropic U.', 'Overall U.', 'Multipole expansion U.', 'Anisotropic Bij.', 'Isotropic B.', 'Overall B.', 'Anisotropic betaij.']
enumeration set.state: ['Uani', 'Uiso', 'Uovl', 'Umpe', 'Bani', 'Biso', 'Bovl', 'betaani']
name.category id: atom_site
name.object id: ADP_type
type.container: Single
type.contents: Text
type.purpose: State
type.source: Assigned
subclass of: ATOM SITE
subclass of: Assigned
subclass of: Single
subclass of: State
subclass of: Text

atom site.B equiv geom mean
type: Class
pref label: _atom_site.B_equiv_geom_mean
alias.definition id: _atom_site_B_equiv_geom_mean
definition.id: _atom_site.B_equiv_geom_mean
definition.update: 2012-11-20
description.text: Equivalent isotropic atomic displacement parameter, B(equiv), in angstroms squared, calculated as the geometric mean of the anisotropic atomic displacement parameters. B(equiv) = (B~i~ B~j~ B~k~)^1/3^ B~n~ = the principal components of the orthogonalised B^ij^ The IUCr Commission on Nomenclature recommends against the use of B for reporting atomic displacement parameters. U, being directly proportional to B, is preferred.
enumeration.range: 0.0:
name.category id: atom_site
name.object id: B_equiv_geom_mean
type.container: Single
type.contents: Real
type.purpose: Measurand
type.source: Derived
units.code: angstrom_squared
subclass of: ATOM SITE
subclass of: Derived
subclass of: Measurand
subclass of: Real
subclass of: Single

atom site.B equiv geom mean su
type: Class
pref label: _atom_site.B_equiv_geom_mean_su
alias.definition id: ['_atom_site_B_equiv_geom_mean_su', '_atom_site.B_equiv_geom_mean_esd']
definition.id: _atom_site.B_equiv_geom_mean_su
definition.update: 2021-03-03
description.text: Standard uncertainty of the equivalent isotropic atomic displacement parameter, B(equiv), in angstroms squared, calculated as the geometric mean of the anisotropic atomic displacement parameters.
name.category id: atom_site
name.linked item id: _atom_site.B_equiv_geom_mean
name.object id: B_equiv_geom_mean_su
type.container: Single
type.contents: Real
type.purpose: SU
type.source: Related
units.code: angstrom_squared
subclass of: ATOM SITE
subclass of: Real
subclass of: Related
subclass of: SU
subclass of: Single

atom site.B iso or equiv
type: Class
pref label: _atom_site.B_iso_or_equiv
alias.definition id: _atom_site_B_iso_or_equiv
definition.id: _atom_site.B_iso_or_equiv
definition.update: 2023-01-16
description.text: Isotropic atomic displacement parameter, or equivalent isotropic atomic displacement parameter, B(equiv), in angstroms squared, calculated from anisotropic atomic displacement parameters. B(equiv) = (1/3) sum~i~[sum~j~(B^ij^ a*~i~ a*~j~ a~i~.a~j~)] a = the real-space cell vectors a* = the reciprocal-space cell lengths B^ij^ = 8 π^2^ U^ij^ Ref: Fischer, R. X. & Tillmanns, E. (1988). Acta Cryst. C44, 775-776. The IUCr Commission on Nomenclature recommends against the use of B for reporting atomic displacement parameters. U, being directly proportional to B, is preferred.
enumeration.range: 0.0:
name.category id: atom_site
name.object id: B_iso_or_equiv
type.container: Single
type.contents: Real
type.purpose: Measurand
type.source: Derived
units.code: angstrom_squared
subclass of: ATOM SITE
subclass of: Derived
subclass of: Measurand
subclass of: Real
subclass of: Single

atom site.B iso or equiv su
type: Class
pref label: _atom_site.B_iso_or_equiv_su
alias.definition id: ['_atom_site_B_iso_or_equiv_su', '_atom_site.B_iso_or_equiv_esd']
definition.id: _atom_site.B_iso_or_equiv_su
definition.update: 2023-01-16
description.text: Standard uncertainty of the isotropic atomic displacement parameter, or equivalent isotropic atomic displacement parameter, B(equiv), in angstroms squared, calculated from anisotropic atomic displacement parameters.
name.category id: atom_site
name.linked item id: _atom_site.B_iso_or_equiv
name.object id: B_iso_or_equiv_su
type.container: Single
type.contents: Real
type.purpose: SU
type.source: Related
units.code: angstrom_squared
subclass of: ATOM SITE
subclass of: Real
subclass of: Related
subclass of: SU
subclass of: Single

atom site.Cartn x
type: Class
pref label: _atom_site.Cartn_x
alias.definition id: _atom_site_Cartn_x
definition.id: _atom_site.Cartn_x
definition.update: 2012-05-07
description.text: The atom site coordinates in angstroms specified according to a set of orthogonal Cartesian axes related to the cell axes as specified by the _atom_sites_Cartn_transform.axes description.
name.category id: atom_site
name.object id: Cartn_x
type.container: Single
type.contents: Real
type.purpose: Measurand
type.source: Derived
units.code: angstroms
subclass of: ATOM SITE
subclass of: Derived
subclass of: Measurand
subclass of: Real
subclass of: Single

atom site.Cartn x su
type: Class
pref label: _atom_site.Cartn_x_su
alias.definition id: ['_atom_site_Cartn_x_su', '_atom_site.Cartn_x_esd']
definition.id: _atom_site.Cartn_x_su
definition.update: 2023-07-01
description.text: Standard uncertainty values of the atom site coordinates in angstroms specified according to a set of orthogonal Cartesian axes related to the cell axes as specified by the _atom_sites_Cartn_transform.axes description.
name.category id: atom_site
name.linked item id: _atom_site.Cartn_x
name.object id: Cartn_x_su
type.container: Single
type.contents: Real
type.purpose: SU
type.source: Related
units.code: angstroms
subclass of: ATOM SITE
subclass of: Real
subclass of: Related
subclass of: SU
subclass of: Single

atom site.Cartn xyz
type: Class
pref label: _atom_site.Cartn_xyz
definition.id: _atom_site.Cartn_xyz
definition.update: 2021-07-07
description.text: Vector of Cartesian (orthogonal angstrom) atom site coordinates.
method.expression: With a as atom_site _atom_site.Cartn_xyz = [a.Cartn_x, a.Cartn_y, a.Cartn_z]
method.purpose: Evaluation
name.category id: atom_site
name.object id: Cartn_xyz
type.container: Matrix
type.contents: Real
type.dimension: [3]
type.purpose: Measurand
type.source: Derived
units.code: angstroms
subclass of: ATOM SITE
subclass of: Derived
subclass of: Matrix
subclass of: Measurand
subclass of: Real

atom site.Cartn xyz su
type: Class
pref label: _atom_site.Cartn_xyz_su
definition.id: _atom_site.Cartn_xyz_su
definition.update: 2023-07-01
description.text: Standard uncertainty of _atom_site.Cartn_xyz.
name.category id: atom_site
name.linked item id: _atom_site.Cartn_xyz
name.object id: Cartn_xyz_su
type.container: Matrix
type.contents: Real
type.dimension: [3]
type.purpose: SU
type.source: Related
units.code: angstroms
subclass of: ATOM SITE
subclass of: Matrix
subclass of: Real
subclass of: Related
subclass of: SU

atom site.Cartn y
type: Class
pref label: _atom_site.Cartn_y
alias.definition id: _atom_site_Cartn_y
definition.id: _atom_site.Cartn_y
definition.update: 2012-05-07
description.text: The atom site coordinates in angstroms specified according to a set of orthogonal Cartesian axes related to the cell axes as specified by the _atom_sites_Cartn_transform.axes description.
name.category id: atom_site
name.object id: Cartn_y
type.container: Single
type.contents: Real
type.purpose: Measurand
type.source: Derived
units.code: angstroms
subclass of: ATOM SITE
subclass of: Derived
subclass of: Measurand
subclass of: Real
subclass of: Single

atom site.Cartn y su
type: Class
pref label: _atom_site.Cartn_y_su
alias.definition id: ['_atom_site_Cartn_y_su', '_atom_site.Cartn_y_esd']
definition.id: _atom_site.Cartn_y_su
definition.update: 2023-07-01
description.text: Standard uncertainty values of the atom site coordinates in angstroms specified according to a set of orthogonal Cartesian axes related to the cell axes as specified by the _atom_sites_Cartn_transform.axes description.
name.category id: atom_site
name.linked item id: _atom_site.Cartn_y
name.object id: Cartn_y_su
type.container: Single
type.contents: Real
type.purpose: SU
type.source: Related
units.code: angstroms
subclass of: ATOM SITE
subclass of: Real
subclass of: Related
subclass of: SU
subclass of: Single

atom site.Cartn z
type: Class
pref label: _atom_site.Cartn_z
alias.definition id: _atom_site_Cartn_z
definition.id: _atom_site.Cartn_z
definition.update: 2012-05-07
description.text: The atom site coordinates in angstroms specified according to a set of orthogonal Cartesian axes related to the cell axes as specified by the _atom_sites_Cartn_transform.axes description.
name.category id: atom_site
name.object id: Cartn_z
type.container: Single
type.contents: Real
type.purpose: Measurand
type.source: Derived
units.code: angstroms
subclass of: ATOM SITE
subclass of: Derived
subclass of: Measurand
subclass of: Real
subclass of: Single

atom site.Cartn z su
type: Class
pref label: _atom_site.Cartn_z_su
alias.definition id: ['_atom_site_Cartn_z_su', '_atom_site.Cartn_z_esd']
definition.id: _atom_site.Cartn_z_su
definition.update: 2023-07-01
description.text: Standard uncertainty values of the atom site coordinates in angstroms specified according to a set of orthogonal Cartesian axes related to the cell axes as specified by the _atom_sites_Cartn_transform.axes description.
name.category id: atom_site
name.linked item id: _atom_site.Cartn_z
name.object id: Cartn_z_su
type.container: Single
type.contents: Real
type.purpose: SU
type.source: Related
units.code: angstroms
subclass of: ATOM SITE
subclass of: Real
subclass of: Related
subclass of: SU
subclass of: Single

atom site.U equiv geom mean
type: Class
pref label: _atom_site.U_equiv_geom_mean
alias.definition id: _atom_site_U_equiv_geom_mean
definition.id: _atom_site.U_equiv_geom_mean
definition.update: 2012-11-20
description.text: Equivalent isotropic atomic displacement parameter, U(equiv), in angstroms squared, calculated as the geometric mean of the anisotropic atomic displacement parameters. U(equiv) = (U~i~ U~j~ U~k~)^1/3^ U~n~ = the principal components of the orthogonalised U^ij^
enumeration.range: 0.0:
name.category id: atom_site
name.object id: U_equiv_geom_mean
type.container: Single
type.contents: Real
type.purpose: Measurand
type.source: Derived
units.code: angstrom_squared
subclass of: ATOM SITE
subclass of: Derived
subclass of: Measurand
subclass of: Real
subclass of: Single

atom site.U equiv geom mean su
type: Class
pref label: _atom_site.U_equiv_geom_mean_su
alias.definition id: ['_atom_site_U_equiv_geom_mean_su', '_atom_site.U_equiv_geom_mean_esd']
definition.id: _atom_site.U_equiv_geom_mean_su
definition.update: 2012-11-20
description.text: Standard uncertainty values (esds) of the U(equiv).
name.category id: atom_site
name.linked item id: _atom_site.U_equiv_geom_mean
name.object id: U_equiv_geom_mean_su
type.container: Single
type.contents: Real
type.purpose: SU
type.source: Related
units.code: angstrom_squared
subclass of: ATOM SITE
subclass of: Real
subclass of: Related
subclass of: SU
subclass of: Single

atom site.U iso or equiv
type: Class
pref label: _atom_site.U_iso_or_equiv
alias.definition id: _atom_site_U_iso_or_equiv
definition.id: _atom_site.U_iso_or_equiv
definition.update: 2023-01-13
description.text: Isotropic atomic displacement parameter, or equivalent isotropic atomic displacement parameter, U(equiv), in angstroms squared, calculated from anisotropic atomic displacement parameters. U(equiv) = (1/3) sum~i~[sum~j~(U^ij^ a*~i~ a*~j~ a~i~.a~j~)] a = the real-space cell vectors a* = the reciprocal-space cell lengths Ref: Fischer, R. X. & Tillmanns, E. (1988). Acta Cryst. C44, 775-776.
enumeration.range: 0.0:
name.category id: atom_site
name.object id: U_iso_or_equiv
type.container: Single
type.contents: Real
type.purpose: Measurand
type.source: Derived
units.code: angstrom_squared
subclass of: ATOM SITE
subclass of: Derived
subclass of: Measurand
subclass of: Real
subclass of: Single

atom site.U iso or equiv su
type: Class
pref label: _atom_site.U_iso_or_equiv_su
alias.definition id: ['_atom_site_U_iso_or_equiv_su', '_atom_site.U_iso_or_equiv_esd']
definition.id: _atom_site.U_iso_or_equiv_su
definition.update: 2012-11-20
description.text: Standard uncertainty values (esds) of the U(iso) or U(equiv).
name.category id: atom_site
name.linked item id: _atom_site.U_iso_or_equiv
name.object id: U_iso_or_equiv_su
type.container: Single
type.contents: Real
type.purpose: SU
type.source: Related
units.code: angstrom_squared
subclass of: ATOM SITE
subclass of: Real
subclass of: Related
subclass of: SU
subclass of: Single

atom site.Wyckoff symbol
type: Class
pref label: _atom_site.Wyckoff_symbol
alias.definition id: _atom_site_Wyckoff_symbol
definition.id: _atom_site.Wyckoff_symbol
definition.update: 2021-09-23
description.text: The Wyckoff symbol (letter) as listed in the space-group section of International Tables for Crystallography, Vol. A (1987).
enumeration set.state: ['a', 'b', 'c', 'd', 'e', 'f', 'g', 'h', 'i', 'j', 'k', 'l', 'm', 'n', 'o', 'p', 'q', 'r', 's', 't', 'u', 'v', 'w', 'x', 'y', 'z', '\\a', 'α']
name.category id: atom_site
name.object id: Wyckoff_symbol
type.container: Single
type.contents: Text
type.purpose: State
type.source: Assigned
subclass of: ATOM SITE
subclass of: Assigned
subclass of: Single
subclass of: State
subclass of: Text

atom site.attached hydrogens
type: Class
pref label: _atom_site.attached_hydrogens
alias.definition id: _atom_site_attached_hydrogens
definition.id: _atom_site.attached_hydrogens
definition.update: 2021-03-01
description.text: Number of hydrogen atoms attached to the atom at this site excluding any H atoms for which coordinates (measured or calculated) are given.
description example.case: ['2', '1', '4']
description example.detail: ['Water oxygen.', 'Hydroxyl oxygen.', 'Ammonium nitrogen.']
enumeration.range: 0:8
name.category id: atom_site
name.object id: attached_hydrogens
type.container: Single
type.contents: Integer
type.purpose: Number
type.source: Recorded
units.code: none
subclass of: ATOM SITE
subclass of: Integer
subclass of: Number
subclass of: Recorded
subclass of: Single

atom site.calc attached atom
type: Class
pref label: _atom_site.calc_attached_atom
alias.definition id: _atom_site_calc_attached_atom
definition.id: _atom_site.calc_attached_atom
definition.update: 2023-01-13
description.text: The _atom_site.label of the atom site to which the 'geometry-calculated' atom site is attached.
name.category id: atom_site
name.linked item id: _atom_site.label
name.object id: calc_attached_atom
type.container: Single
type.contents: Word
type.purpose: Link
type.source: Related
subclass of: ATOM SITE
subclass of: Link
subclass of: Related
subclass of: Single
subclass of: Word

atom site.calc flag
type: Class
pref label: _atom_site.calc_flag
alias.definition id: _atom_site_calc_flag
definition.id: _atom_site.calc_flag
definition.update: 2012-11-20
description.text: A standard code to signal if the site coordinates have been determined from the intensities or calculated from the geometry of surrounding sites, or have been assigned dummy coordinates.
enumeration set.detail: ['Determined from diffraction measurements.', 'Calculated from molecular geometry.', 'Abbreviation for "calc".', 'Dummy site with meaningless coordinates.']
enumeration set.state: ['d', 'calc', 'c', 'dum']
name.category id: atom_site
name.object id: calc_flag
type.container: Single
type.contents: Text
type.purpose: State
type.source: Assigned
subclass of: ATOM SITE
subclass of: Assigned
subclass of: Single
subclass of: State
subclass of: Text

atom site.chemical conn number
type: Class
pref label: _atom_site.chemical_conn_number
alias.definition id: _atom_site_chemical_conn_number
definition.id: _atom_site.chemical_conn_number
definition.update: 2021-03-01
description.text: This number links an atom site to the chemical connectivity list. It must match a number specified by _chemical_conn_atom.number.
enumeration.range: 1:
name.category id: atom_site
name.linked item id: _chemical_conn_atom.number
name.object id: chemical_conn_number
type.container: Single
type.contents: Integer
type.purpose: Link
type.source: Related
units.code: none
subclass of: ATOM SITE
subclass of: Integer
subclass of: Link
subclass of: Related
subclass of: Single

atom site.constraints
type: Class
pref label: _atom_site.constraints
alias.definition id: _atom_site_constraints
definition.id: _atom_site.constraints
definition.update: 2012-11-20
description.text: A description of the constraints applied to parameters at this site during refinement. See also _atom_site.refinement_flags_* and _refine_ls.number_constraints.
description example.case: pop=1.0-pop(Zn3)
name.category id: atom_site
name.object id: constraints
type.container: Single
type.contents: Text
type.purpose: Encode
type.source: Recorded
subclass of: ATOM SITE
subclass of: Encode
subclass of: Recorded
subclass of: Single
subclass of: Text

atom site.description
type: Class
pref label: _atom_site.description
alias.definition id: ['_atom_site_description', '_atom_site.details']
definition.id: _atom_site.description
definition.update: 2023-01-13
description.text: A description of special aspects of this site. See also _atom_site.refinement_flags_*.
description example.case: Ag/Si disordered
name.category id: atom_site
name.object id: description
type.container: Single
type.contents: Text
type.purpose: Describe
type.source: Recorded
subclass of: ATOM SITE
subclass of: Describe
subclass of: Recorded
subclass of: Single
subclass of: Text

atom site.disorder assembly
type: Class
pref label: _atom_site.disorder_assembly
alias.definition id: _atom_site_disorder_assembly
definition.id: _atom_site.disorder_assembly
definition.update: 2023-01-29
description.text: A code which identifies a cluster of atoms that show long range disorder but are locally ordered. Within each such cluster of atoms, _atom_site.disorder_group is used to identify the sites that are simultaneously occupied. This field is only needed if there is more than one cluster of disordered atoms showing independent local order.
description example.case: ['A', 'B', 'C', 'S']
description example.detail: ['\n Disordered methyl assembly with groups 1 and 2.', '\n Disordered sites related by a mirror.', '\n Assembly with groups that describe alternative compositions of a\n compositionally disordered site.', '\n Disordered sites independent of symmetry.']
name.category id: atom_site
name.object id: disorder_assembly
type.container: Single
type.contents: Word
type.purpose: Encode
type.source: Assigned
subclass of: ATOM SITE
subclass of: Assigned
subclass of: Encode
subclass of: Single
subclass of: Word

atom site.disorder group
type: Class
pref label: _atom_site.disorder_group
alias.definition id: _atom_site_disorder_group
definition.id: _atom_site.disorder_group
definition.update: 2023-01-29
description.text: A code that identifies a group of disordered atom sites that are locally simultaneously occupied. Atoms that are positionally disordered over two or more sites (e.g. the H atoms of a methyl group that exists in two orientations) should be assigned to two or more groups. Similarly, atoms that describe a specific alternative composition of a compositionally disordered site should be assigned to a distinct disorder group (e.g. a site that is partially occupied by Mg and Mn atoms should be described by assigning the Mg atom to one group and the Mn atom to another group). Sites belonging to the same group are simultaneously occupied, but those belonging to different groups are not. A minus prefix (e.g. "-1") is used to indicate sites disordered about a special position.
description example.case: ['1', '2', '3', '-1']
description example.detail: ['\n Unique disordered site in group 1.', '\n Unique disordered site in group 2.', '\n Group describes a specific alternative composition of a compositionally\n disordered site.', "\n Symmetry-independent disordered site.'"]
name.category id: atom_site
name.object id: disorder_group
type.container: Single
type.contents: Word
type.purpose: Encode
type.source: Assigned
subclass of: ATOM SITE
subclass of: Assigned
subclass of: Encode
subclass of: Single
subclass of: Word

atom site.fract x
type: Class
pref label: _atom_site.fract_x
alias.definition id: _atom_site_fract_x
definition.id: _atom_site.fract_x
definition.update: 2012-05-07
description.text: Atom site coordinates as fractions of the cell length values.
name.category id: atom_site
name.object id: fract_x
type.container: Single
type.contents: Real
type.purpose: Measurand
type.source: Derived
units.code: none
subclass of: ATOM SITE
subclass of: Derived
subclass of: Measurand
subclass of: Real
subclass of: Single

atom site.fract x su
type: Class
pref label: _atom_site.fract_x_su
alias.definition id: ['_atom_site_fract_x_su', '_atom_site.fract_x_esd']
definition.id: _atom_site.fract_x_su
definition.update: 2023-07-01
description.text: Standard uncertainty value of the atom site coordinates as fractions of the cell length values.
name.category id: atom_site
name.linked item id: _atom_site.fract_x
name.object id: fract_x_su
type.container: Single
type.contents: Real
type.purpose: SU
type.source: Related
units.code: none
subclass of: ATOM SITE
subclass of: Real
subclass of: Related
subclass of: SU
subclass of: Single

atom site.fract xyz
type: Class
pref label: _atom_site.fract_xyz
definition.id: _atom_site.fract_xyz
definition.update: 2021-03-01
description.text: Vector of atom site coordinates projected onto the crystal unit cell as fractions of the cell lengths.
method.expression: With a as atom_site _atom_site.fract_xyz = [a.fract_x, a.fract_y, a.fract_z]
method.purpose: Evaluation
name.category id: atom_site
name.object id: fract_xyz
type.container: Matrix
type.contents: Real
type.dimension: [3]
type.purpose: Measurand
type.source: Derived
units.code: none
subclass of: ATOM SITE
subclass of: Derived
subclass of: Matrix
subclass of: Measurand
subclass of: Real

atom site.fract xyz su
type: Class
pref label: _atom_site.fract_xyz_su
definition.id: _atom_site.fract_xyz_su
definition.update: 2023-07-01
description.text: Standard uncertainty of _atom_site.fract_xyz.
name.category id: atom_site
name.linked item id: _atom_site.fract_xyz
name.object id: fract_xyz_su
type.container: Matrix
type.contents: Real
type.dimension: [3]
type.purpose: SU
type.source: Related
units.code: none
subclass of: ATOM SITE
subclass of: Matrix
subclass of: Real
subclass of: Related
subclass of: SU

atom site.fract y
type: Class
pref label: _atom_site.fract_y
alias.definition id: _atom_site_fract_y
definition.id: _atom_site.fract_y
definition.update: 2012-05-07
description.text: Atom site coordinates as fractions of the cell length values.
name.category id: atom_site
name.object id: fract_y
type.container: Single
type.contents: Real
type.purpose: Measurand
type.source: Derived
units.code: none
subclass of: ATOM SITE
subclass of: Derived
subclass of: Measurand
subclass of: Real
subclass of: Single

atom site.fract y su
type: Class
pref label: _atom_site.fract_y_su
alias.definition id: ['_atom_site_fract_y_su', '_atom_site.fract_y_esd']
definition.id: _atom_site.fract_y_su
definition.update: 2023-07-01
description.text: Standard uncertainty value of the atom site coordinates as fractions of the cell length values.
name.category id: atom_site
name.linked item id: _atom_site.fract_y
name.object id: fract_y_su
type.container: Single
type.contents: Real
type.purpose: SU
type.source: Related
units.code: none
subclass of: ATOM SITE
subclass of: Real
subclass of: Related
subclass of: SU
subclass of: Single

atom site.fract z
type: Class
pref label: _atom_site.fract_z
alias.definition id: _atom_site_fract_z
definition.id: _atom_site.fract_z
definition.update: 2012-05-07
description.text: Atom site coordinates as fractions of the cell length values.
name.category id: atom_site
name.object id: fract_z
type.container: Single
type.contents: Real
type.purpose: Measurand
type.source: Derived
units.code: none
subclass of: ATOM SITE
subclass of: Derived
subclass of: Measurand
subclass of: Real
subclass of: Single

atom site.fract z su
type: Class
pref label: _atom_site.fract_z_su
alias.definition id: ['_atom_site_fract_z_su', '_atom_site.fract_z_esd']
definition.id: _atom_site.fract_z_su
definition.update: 2023-07-01
description.text: Standard uncertainty value of the atom site coordinates as fractions of the cell length values.
name.category id: atom_site
name.linked item id: _atom_site.fract_z
name.object id: fract_z_su
type.container: Single
type.contents: Real
type.purpose: SU
type.source: Related
units.code: none
subclass of: ATOM SITE
subclass of: Real
subclass of: Related
subclass of: SU
subclass of: Single

atom site.label
type: Class
pref label: _atom_site.label
alias.definition id: ['_atom_site_label', '_atom_site.id']
definition.id: _atom_site.label
definition.update: 2021-10-25
description.text: This label is a unique identifier for a particular site in the asymmetric unit of the crystal unit cell. It is made up of components, _atom_site.label_component_0 to *_6, which may be specified as separate data items. Component 0 usually matches one of the specified _atom_type.symbol codes. This is not mandatory if an _atom_site.type_symbol item is included in the atom site list. The _atom_site.type_symbol always takes precedence over an _atom_site.label in the identification of the atom type. The label components 1 to 6 are optional, and normally only components 0 and 1 are used. Note that components 0 and 1 are concatenated, while all other components, if specified, are separated by an underline character. Underline separators are only used if higher-order components exist. If an intermediate component is not used it may be omitted provided the underline separators are inserted. For example the label 'C233__ggg' is acceptable and represents the components C, 233, '', and ggg. Each label may have a different number of components.
description example.case: ['C12', 'Ca3g28', 'Fe3+17', 'H*251', 'C_a_phe_83_a_0', 'Zn_Zn_301_A_0']
name.category id: atom_site
name.object id: label
type.container: Single
type.contents: Word
type.purpose: Encode
type.source: Assigned
subclass of: ATOM SITE
subclass of: Assigned
subclass of: Encode
subclass of: Single
subclass of: Word

atom site.label component 0
type: Class
pref label: _atom_site.label_component_0
alias.definition id: _atom_site_label_component_0
definition.id: _atom_site.label_component_0
definition.update: 2021-10-21
description.text: Component_0 is normally a code which matches identically with one of the _atom_type.symbol codes. If this is the case then the rules governing the _atom_type.symbol code apply. If, however, the data item _atom_site.type_symbol is also specified in the atom site list, component 0 need not match this symbol or adhere to any of the _atom_type.symbol rules. Component_1 is referred to as the "atom number". When component 0 is the atom type code, it is used to number the sites with the same atom type. This component code must start with at least one digit which is not followed by a + or - sign (to distinguish it from the component 0 rules). Components_2 to 6 contain the identifier, residue, sequence, asymmetry identifier and alternate codes, respectively. These codes may be composed of any characters except an underline.
name.category id: atom_site
name.object id: label_component_0
type.container: Single
type.contents: Word
type.purpose: Encode
type.source: Assigned
subclass of: ATOM SITE
subclass of: Assigned
subclass of: Encode
subclass of: Single
subclass of: Word

atom site.label component 1
type: Class
pref label: _atom_site.label_component_1
alias.definition id: _atom_site_label_component_1
definition.id: _atom_site.label_component_1
definition.update: 2021-10-21
description.text: See label_component_0 description.
name.category id: atom_site
name.object id: label_component_1
type.container: Single
type.contents: Word
type.purpose: Encode
type.source: Assigned
subclass of: ATOM SITE
subclass of: Assigned
subclass of: Encode
subclass of: Single
subclass of: Word

atom site.label component 2
type: Class
pref label: _atom_site.label_component_2
alias.definition id: _atom_site_label_component_2
definition.id: _atom_site.label_component_2
definition.update: 2021-10-21
description.text: See label_component_0 description.
name.category id: atom_site
name.object id: label_component_2
type.container: Single
type.contents: Word
type.purpose: Encode
type.source: Assigned
subclass of: ATOM SITE
subclass of: Assigned
subclass of: Encode
subclass of: Single
subclass of: Word

atom site.label component 3
type: Class
pref label: _atom_site.label_component_3
alias.definition id: _atom_site_label_component_3
definition.id: _atom_site.label_component_3
definition.update: 2021-10-21
description.text: See label_component_0 description.
name.category id: atom_site
name.object id: label_component_3
type.container: Single
type.contents: Word
type.purpose: Encode
type.source: Assigned
subclass of: ATOM SITE
subclass of: Assigned
subclass of: Encode
subclass of: Single
subclass of: Word

atom site.label component 4
type: Class
pref label: _atom_site.label_component_4
alias.definition id: _atom_site_label_component_4
definition.id: _atom_site.label_component_4
definition.update: 2021-10-21
description.text: See label_component_0 description.
name.category id: atom_site
name.object id: label_component_4
type.container: Single
type.contents: Word
type.purpose: Encode
type.source: Assigned
subclass of: ATOM SITE
subclass of: Assigned
subclass of: Encode
subclass of: Single
subclass of: Word

atom site.label component 5
type: Class
pref label: _atom_site.label_component_5
alias.definition id: _atom_site_label_component_5
definition.id: _atom_site.label_component_5
definition.update: 2021-10-21
description.text: See label_component_0 description.
name.category id: atom_site
name.object id: label_component_5
type.container: Single
type.contents: Word
type.purpose: Encode
type.source: Assigned
subclass of: ATOM SITE
subclass of: Assigned
subclass of: Encode
subclass of: Single
subclass of: Word

atom site.label component 6
type: Class
pref label: _atom_site.label_component_6
alias.definition id: _atom_site_label_component_6
definition.id: _atom_site.label_component_6
definition.update: 2021-10-21
description.text: See label_component_0 description.
name.category id: atom_site
name.object id: label_component_6
type.container: Single
type.contents: Word
type.purpose: Encode
type.source: Assigned
subclass of: ATOM SITE
subclass of: Assigned
subclass of: Encode
subclass of: Single
subclass of: Word

atom site.occupancy
type: Class
pref label: _atom_site.occupancy
alias.definition id: _atom_site_occupancy
definition.id: _atom_site.occupancy
definition.update: 2012-11-20
description.text: The fraction of the atom type present at this site. The sum of the occupancies of all the atom types at this site may not significantly exceed 1.0 unless it is a dummy site. The value must lie in the 99.97% Gaussian confidence interval -3u =< x =< 1 + 3u. The _enumeration.range of 0.0:1.0 is thus correctly interpreted as meaning (0.0 - 3u) =< x =< (1.0 + 3u).
enumeration.range: 0.0:1.0
name.category id: atom_site
name.object id: occupancy
type.container: Single
type.contents: Real
type.purpose: Measurand
type.source: Derived
units.code: none
subclass of: ATOM SITE
subclass of: Derived
subclass of: Measurand
subclass of: Real
subclass of: Single

atom site.occupancy su
type: Class
pref label: _atom_site.occupancy_su
alias.definition id: ['_atom_site_occupancy_su', '_atom_site.occupancy_esd']
definition.id: _atom_site.occupancy_su
definition.update: 2021-03-03
description.text: Standard uncertainty of the fraction of the atom type present at this site.
name.category id: atom_site
name.linked item id: _atom_site.occupancy
name.object id: occupancy_su
type.container: Single
type.contents: Real
type.purpose: SU
type.source: Related
units.code: none
subclass of: ATOM SITE
subclass of: Real
subclass of: Related
subclass of: SU
subclass of: Single

atom site.refinement flags
type: Class
pref label: _atom_site.refinement_flags
alias.definition id: _atom_site_refinement_flags
definition.id: _atom_site.refinement_flags
definition.update: 2021-09-24
definition replaced.by: ['_atom_site.refinement_flags_posn', '_atom_site.refinement_flags_ADP', '_atom_site.refinement_flags_occupancy']
definition replaced.id: ['1', '2', '3']
description.text: A concatenated series of single-letter codes which indicate the refinement restraints or constraints applied to this site. This item should not be used. It has been replaced by _atom_site.refinement_flags_posn, _ADP and _occupancy. It is retained in this dictionary only to provide compatibility with legacy CIFs.
enumeration set.detail: ['Special position constraint on site.', 'Rigid group refinement of site.', 'Riding-atom site attached to non-riding atom.', 'Distance or angle restraint on site.', 'Thermal displacement constraints.', 'Uiso or Uij restraint (rigid bond).', 'Partial occupancy constraint.', 'No refinement constraints.']
enumeration set.state: ['S', 'G', 'R', 'D', 'T', 'U', 'P', '.']
name.category id: atom_site
name.object id: refinement_flags
type.container: Single
type.contents: Text
type.purpose: State
type.source: Assigned
subclass of: ATOM SITE
subclass of: Assigned
subclass of: Single
subclass of: State
subclass of: Text

atom site.refinement flags ADP
type: Class
pref label: _atom_site.refinement_flags_ADP
alias.definition id: _atom_site_refinement_flags_ADP
definition.id: _atom_site.refinement_flags_ADP
definition.update: 2021-09-24
description.text: A code which indicates the refinement restraints or constraints applied to the atomic displacement parameters of this site.
enumeration set.detail: ['No constraints on atomic displacement parameters.', 'Special-position constraints on atomic displacement parameters.', 'Uiso or Uij restraint (rigid bond).', 'Both constraints applied.']
enumeration set.state: ['.', 'T', 'U', 'TU']
name.category id: atom_site
name.object id: refinement_flags_ADP
type.container: Single
type.contents: Text
type.purpose: State
type.source: Assigned
subclass of: ATOM SITE
subclass of: Assigned
subclass of: Single
subclass of: State
subclass of: Text

atom site.refinement flags occupancy
type: Class
pref label: _atom_site.refinement_flags_occupancy
alias.definition id: _atom_site_refinement_flags_occupancy
definition.id: _atom_site.refinement_flags_occupancy
definition.update: 2012-11-20
description.text: A code which indicates the refinement restraints or constraints applied to the occupancy of this site.
enumeration set.detail: ['No constraints on site-occupancy parameters.', 'Site-occupancy constraint.']
enumeration set.state: ['.', 'P']
name.category id: atom_site
name.object id: refinement_flags_occupancy
type.container: Single
type.contents: Text
type.purpose: State
type.source: Assigned
subclass of: ATOM SITE
subclass of: Assigned
subclass of: Single
subclass of: State
subclass of: Text

atom site.refinement flags posn
type: Class
pref label: _atom_site.refinement_flags_posn
alias.definition id: _atom_site_refinement_flags_posn
definition.id: _atom_site.refinement_flags_posn
definition.update: 2012-11-20
description.text: A code which indicates the refinement restraints or constraints applied to the positional coordinates of this site.
enumeration set.detail: ['No constraints on positional coordinates.', 'Distance or angle restraint on positional coordinates.', 'Rigid-group refinement of positional coordinates.', 'Riding-atom site attached to non-riding atom.', 'Special-position constraint on positional coordinates.', 'Combination of the above constraints.', 'Combination of the above constraints.', 'Combination of the above constraints.', 'Combination of the above constraints.', 'Combination of the above constraints.', 'Combination of the above constraints.', 'Combination of the above constraints.', 'Combination of the above constraints.', 'Combination of the above constraints.', 'Combination of the above constraints.', 'Combination of the above constraints.']
enumeration set.state: ['.', 'D', 'G', 'R', 'S', 'DG', 'DR', 'DS', 'GR', 'GS', 'RS', 'DGR', 'DGS', 'DRS', 'GRS', 'DGRS']
name.category id: atom_site
name.object id: refinement_flags_posn
type.container: Single
type.contents: Text
type.purpose: State
type.source: Assigned
subclass of: ATOM SITE
subclass of: Assigned
subclass of: Single
subclass of: State
subclass of: Text

atom site.restraints
type: Class
pref label: _atom_site.restraints
alias.definition id: _atom_site_restraints
definition.id: _atom_site.restraints
definition.update: 2023-01-13
description.text: A description of restraints applied to specific parameters at this site during refinement. See also _atom_site.refinement_flags_* and _refine_ls.number_restraints.
description example.case: restrained to planar ring
name.category id: atom_site
name.object id: restraints
type.container: Single
type.contents: Text
type.purpose: Describe
type.source: Recorded
subclass of: ATOM SITE
subclass of: Describe
subclass of: Recorded
subclass of: Single
subclass of: Text

atom site.site symmetry multiplicity
type: Class
pref label: _atom_site.site_symmetry_multiplicity
alias.definition id: ['_atom_site_site_symmetry_multiplicity', '_atom_site_symmetry_multiplicity', '_atom_site.symmetry_multiplicity']
definition.id: _atom_site.site_symmetry_multiplicity
definition.update: 2023-01-16
description.text: The number of different sites that are generated by the application of the space-group symmetry to the coordinates given for this site. It is equal to the multiplicity given for this Wyckoff site in International Tables for Cryst. Vol. A (2002). It is equal to the multiplicity of the general position divided by the order of the site symmetry given in _atom_site.site_symmetry_order. The _atom_site_symmetry_multiplicity form of this data name is deprecated because of historical inconsistencies in practice among structure refinement software packages and should not be used.
enumeration.range: 1:192
method.expression: With a as atom_site mul = 0 xyz = a.fract_xyz Loop s as space_group_symop { sxyz = s.R * xyz + s.T diff = Mod( 99.5 + xyz - sxyz, 1.0) - 0.5 If ( Norm ( diff ) < 0.1 ) mul += 1 } _atom_site.site_symmetry_multiplicity = _space_group.multiplicity / mul
method.purpose: Evaluation
name.category id: atom_site
name.object id: site_symmetry_multiplicity
type.container: Single
type.contents: Integer
type.purpose: Number
type.source: Derived
units.code: none
subclass of: ATOM SITE
subclass of: Derived
subclass of: Integer
subclass of: Number
subclass of: Single

atom site.site symmetry order
type: Class
pref label: _atom_site.site_symmetry_order
alias.definition id: _atom_site_site_symmetry_order
definition.id: _atom_site.site_symmetry_order
definition.update: 2021-03-01
description.text: The number of times application of the crystallographic symmetry to the coordinates for this site generates the same coordinates. That is: multiplicity of the general position ------------------------------------ _atom_site.site_symmetry_multiplicity
enumeration.range: 1:48
name.category id: atom_site
name.object id: site_symmetry_order
type.container: Single
type.contents: Integer
type.purpose: Number
type.source: Derived
units.code: none
subclass of: ATOM SITE
subclass of: Derived
subclass of: Integer
subclass of: Number
subclass of: Single

atom site.type symbol
type: Class
pref label: _atom_site.type_symbol
alias.definition id: _atom_site_type_symbol
definition.id: _atom_site.type_symbol
definition.update: 2021-10-27
description.text: A code to identify the atom specie(s) occupying this site. This code must match a corresponding _atom_type.symbol. The specification of this code is optional if component_0 of the _atom_site.label is used for this purpose. See _atom_type.symbol.
description example.case: ['Cu', 'Cu2+', 'S', 'O1-']
method.expression: _atom_site.type_symbol = AtomType ( _atom_site.label )
method.purpose: Evaluation
name.category id: atom_site
name.linked item id: _atom_type.symbol
name.object id: type_symbol
type.container: Single
type.contents: Word
type.purpose: Link
type.source: Related
subclass of: ATOM SITE
subclass of: Link
subclass of: Related
subclass of: Single
subclass of: Word

atom site aniso.B 11
type: Class
pref label: _atom_site_aniso.B_11
alias.definition id: ['_atom_site_aniso_B_11', '_atom_site.aniso_B[1][1]', '_atom_site_anisotrop.B[1][1]']
definition.id: _atom_site_aniso.B_11
definition.update: 2023-02-16
description.text: These are the standard anisotropic atomic displacement components, in angstroms squared, which appear in the structure factor term: T = exp{-1/4 sum~i~ [ sum~j~ (B^ij^ h~i~ h~j~ a*~i~ a*~j~) ] } h = the Miller indices a* = the reciprocal-space cell lengths The unique elements of the real symmetric matrix are entered by row. The IUCr Commission on Nomenclature recommends against the use of B for reporting atomic displacement parameters. U, being directly proportional to B, is preferred [1]. Note that U^ij^ = β^ij^/(2 π^2^ a*~i~ a*~j~) = B^ij^/(8 π^2^) [1]. [1] Trueblood, K. N. et al. (1996). Acta Crystallogr. A52(5), 770-781.
name.category id: atom_site_aniso
name.object id: B_11
type.container: Single
type.contents: Real
type.purpose: Measurand
type.source: Derived
units.code: angstrom_squared
subclass of: ATOM SITE ANISO
subclass of: Derived
subclass of: Measurand
subclass of: Real
subclass of: Single

atom site aniso.B 11 su
type: Class
pref label: _atom_site_aniso.B_11_su
alias.definition id: ['_atom_site_aniso_B_11_su', '_atom_site.aniso_B[1][1]_esd', '_atom_site_anisotrop.B[1][1]_esd']
definition.id: _atom_site_aniso.B_11_su
definition.update: 2023-07-01
description.text: These are the standard uncertainty values (SU) for the standard form of the B^ij^ anisotropic atomic displacement components (see aniso_BIJ). Because these values are TYPE measurand, the su values may in practice be auto generated as part of the B^ij^ calculation.
name.category id: atom_site_aniso
name.linked item id: _atom_site_aniso.B_11
name.object id: B_11_su
type.container: Single
type.contents: Real
type.purpose: SU
type.source: Related
units.code: angstrom_squared
subclass of: ATOM SITE ANISO
subclass of: Real
subclass of: Related
subclass of: SU
subclass of: Single

atom site aniso.B 12
type: Class
pref label: _atom_site_aniso.B_12
alias.definition id: ['_atom_site_aniso_B_12', '_atom_site.aniso_B[1][2]', '_atom_site_anisotrop.B[1][2]']
definition.id: _atom_site_aniso.B_12
definition.update: 2023-02-16
description.text: These are the standard anisotropic atomic displacement components, in angstroms squared, which appear in the structure factor term: T = exp{-1/4 sum~i~ [ sum~j~ (B^ij^ h~i~ h~j~ a*~i~ a*~j~) ] } h = the Miller indices a* = the reciprocal-space cell lengths The unique elements of the real symmetric matrix are entered by row. The IUCr Commission on Nomenclature recommends against the use of B for reporting atomic displacement parameters. U, being directly proportional to B, is preferred [1]. Note that U^ij^ = β^ij^/(2 π^2^ a*~i~ a*~j~) = B^ij^/(8 π^2^) [1]. [1] Trueblood, K. N. et al. (1996). Acta Crystallogr. A52(5), 770-781.
name.category id: atom_site_aniso
name.object id: B_12
type.container: Single
type.contents: Real
type.purpose: Measurand
type.source: Derived
units.code: angstrom_squared
subclass of: ATOM SITE ANISO
subclass of: Derived
subclass of: Measurand
subclass of: Real
subclass of: Single

atom site aniso.B 12 su
type: Class
pref label: _atom_site_aniso.B_12_su
alias.definition id: ['_atom_site_aniso_B_12_su', '_atom_site.aniso_B[1][2]_esd', '_atom_site_anisotrop.B[1][2]_esd']
definition.id: _atom_site_aniso.B_12_su
definition.update: 2023-07-01
description.text: These are the standard uncertainty values (SU) for the standard form of the B^ij^ anisotropic atomic displacement components (see aniso_BIJ). Because these values are TYPE measurand, the su values may in practice be auto generated as part of the B^ij^ calculation.
name.category id: atom_site_aniso
name.linked item id: _atom_site_aniso.B_12
name.object id: B_12_su
type.container: Single
type.contents: Real
type.purpose: SU
type.source: Related
units.code: angstrom_squared
subclass of: ATOM SITE ANISO
subclass of: Real
subclass of: Related
subclass of: SU
subclass of: Single

atom site aniso.B 13
type: Class
pref label: _atom_site_aniso.B_13
alias.definition id: ['_atom_site_aniso_B_13', '_atom_site.aniso_B[1][3]', '_atom_site_anisotrop.B[1][3]']
definition.id: _atom_site_aniso.B_13
definition.update: 2023-02-16
description.text: These are the standard anisotropic atomic displacement components, in angstroms squared, which appear in the structure factor term: T = exp{-1/4 sum~i~ [ sum~j~ (B^ij^ h~i~ h~j~ a*~i~ a*~j~) ] } h = the Miller indices a* = the reciprocal-space cell lengths The unique elements of the real symmetric matrix are entered by row. The IUCr Commission on Nomenclature recommends against the use of B for reporting atomic displacement parameters. U, being directly proportional to B, is preferred [1]. Note that U^ij^ = β^ij^/(2 π^2^ a*~i~ a*~j~) = B^ij^/(8 π^2^) [1]. [1] Trueblood, K. N. et al. (1996). Acta Crystallogr. A52(5), 770-781.
name.category id: atom_site_aniso
name.object id: B_13
type.container: Single
type.contents: Real
type.purpose: Measurand
type.source: Derived
units.code: angstrom_squared
subclass of: ATOM SITE ANISO
subclass of: Derived
subclass of: Measurand
subclass of: Real
subclass of: Single

atom site aniso.B 13 su
type: Class
pref label: _atom_site_aniso.B_13_su
alias.definition id: ['_atom_site_aniso_B_13_su', '_atom_site.aniso_B[1][3]_esd', '_atom_site_anisotrop.B[1][3]_esd']
definition.id: _atom_site_aniso.B_13_su
definition.update: 2023-07-01
description.text: These are the standard uncertainty values (SU) for the standard form of the B^ij^ anisotropic atomic displacement components (see aniso_BIJ). Because these values are TYPE measurand, the su values may in practice be auto generated as part of the B^ij^ calculation.
name.category id: atom_site_aniso
name.linked item id: _atom_site_aniso.B_13
name.object id: B_13_su
type.container: Single
type.contents: Real
type.purpose: SU
type.source: Related
units.code: angstrom_squared
subclass of: ATOM SITE ANISO
subclass of: Real
subclass of: Related
subclass of: SU
subclass of: Single

atom site aniso.B 22
type: Class
pref label: _atom_site_aniso.B_22
alias.definition id: ['_atom_site_aniso_B_22', '_atom_site.aniso_B[2][2]', '_atom_site_anisotrop.B[2][2]']
definition.id: _atom_site_aniso.B_22
definition.update: 2023-02-16
description.text: These are the standard anisotropic atomic displacement components, in angstroms squared, which appear in the structure factor term: T = exp{-1/4 sum~i~ [ sum~j~ (B^ij^ h~i~ h~j~ a*~i~ a*~j~) ] } h = the Miller indices a* = the reciprocal-space cell lengths The unique elements of the real symmetric matrix are entered by row. The IUCr Commission on Nomenclature recommends against the use of B for reporting atomic displacement parameters. U, being directly proportional to B, is preferred [1]. Note that U^ij^ = β^ij^/(2 π^2^ a*~i~ a*~j~) = B^ij^/(8 π^2^) [1]. [1] Trueblood, K. N. et al. (1996). Acta Crystallogr. A52(5), 770-781.
name.category id: atom_site_aniso
name.object id: B_22
type.container: Single
type.contents: Real
type.purpose: Measurand
type.source: Derived
units.code: angstrom_squared
subclass of: ATOM SITE ANISO
subclass of: Derived
subclass of: Measurand
subclass of: Real
subclass of: Single

atom site aniso.B 22 su
type: Class
pref label: _atom_site_aniso.B_22_su
alias.definition id: ['_atom_site_aniso_B_22_su', '_atom_site.aniso_B[2][2]_esd', '_atom_site_anisotrop.B[2][2]_esd']
definition.id: _atom_site_aniso.B_22_su
definition.update: 2023-07-01
description.text: These are the standard uncertainty values (SU) for the standard form of the B^ij^ anisotropic atomic displacement components (see aniso_BIJ). Because these values are TYPE measurand, the su values may in practice be auto generated as part of the B^ij^ calculation.
name.category id: atom_site_aniso
name.linked item id: _atom_site_aniso.B_22
name.object id: B_22_su
type.container: Single
type.contents: Real
type.purpose: SU
type.source: Related
units.code: angstrom_squared
subclass of: ATOM SITE ANISO
subclass of: Real
subclass of: Related
subclass of: SU
subclass of: Single

atom site aniso.B 23
type: Class
pref label: _atom_site_aniso.B_23
alias.definition id: ['_atom_site_aniso_B_23', '_atom_site.aniso_B[2][3]', '_atom_site_anisotrop.B[2][3]']
definition.id: _atom_site_aniso.B_23
definition.update: 2023-02-16
description.text: These are the standard anisotropic atomic displacement components, in angstroms squared, which appear in the structure factor term: T = exp{-1/4 sum~i~ [ sum~j~ (B^ij^ h~i~ h~j~ a*~i~ a*~j~) ] } h = the Miller indices a* = the reciprocal-space cell lengths The unique elements of the real symmetric matrix are entered by row. The IUCr Commission on Nomenclature recommends against the use of B for reporting atomic displacement parameters. U, being directly proportional to B, is preferred [1]. Note that U^ij^ = β^ij^/(2 π^2^ a*~i~ a*~j~) = B^ij^/(8 π^2^) [1]. [1] Trueblood, K. N. et al. (1996). Acta Crystallogr. A52(5), 770-781.
name.category id: atom_site_aniso
name.object id: B_23
type.container: Single
type.contents: Real
type.purpose: Measurand
type.source: Derived
units.code: angstrom_squared
subclass of: ATOM SITE ANISO
subclass of: Derived
subclass of: Measurand
subclass of: Real
subclass of: Single

atom site aniso.B 23 su
type: Class
pref label: _atom_site_aniso.B_23_su
alias.definition id: ['_atom_site_aniso_B_23_su', '_atom_site.aniso_B[2][3]_esd', '_atom_site_anisotrop.B[2][3]_esd']
definition.id: _atom_site_aniso.B_23_su
definition.update: 2023-07-01
description.text: These are the standard uncertainty values (SU) for the standard form of the B^ij^ anisotropic atomic displacement components (see aniso_BIJ). Because these values are TYPE measurand, the su values may in practice be auto generated as part of the B^ij^ calculation.
name.category id: atom_site_aniso
name.linked item id: _atom_site_aniso.B_23
name.object id: B_23_su
type.container: Single
type.contents: Real
type.purpose: SU
type.source: Related
units.code: angstrom_squared
subclass of: ATOM SITE ANISO
subclass of: Real
subclass of: Related
subclass of: SU
subclass of: Single

atom site aniso.B 33
type: Class
pref label: _atom_site_aniso.B_33
alias.definition id: ['_atom_site_aniso_B_33', '_atom_site.aniso_B[3][3]', '_atom_site_anisotrop.B[3][3]']
definition.id: _atom_site_aniso.B_33
definition.update: 2023-02-16
description.text: These are the standard anisotropic atomic displacement components, in angstroms squared, which appear in the structure factor term: T = exp{-1/4 sum~i~ [ sum~j~ (B^ij^ h~i~ h~j~ a*~i~ a*~j~) ] } h = the Miller indices a* = the reciprocal-space cell lengths The unique elements of the real symmetric matrix are entered by row. The IUCr Commission on Nomenclature recommends against the use of B for reporting atomic displacement parameters. U, being directly proportional to B, is preferred [1]. Note that U^ij^ = β^ij^/(2 π^2^ a*~i~ a*~j~) = B^ij^/(8 π^2^) [1]. [1] Trueblood, K. N. et al. (1996). Acta Crystallogr. A52(5), 770-781.
name.category id: atom_site_aniso
name.object id: B_33
type.container: Single
type.contents: Real
type.purpose: Measurand
type.source: Derived
units.code: angstrom_squared
subclass of: ATOM SITE ANISO
subclass of: Derived
subclass of: Measurand
subclass of: Real
subclass of: Single

atom site aniso.B 33 su
type: Class
pref label: _atom_site_aniso.B_33_su
alias.definition id: ['_atom_site_aniso_B_33_su', '_atom_site.aniso_B[3][3]_esd', '_atom_site_anisotrop.B[3][3]_esd']
definition.id: _atom_site_aniso.B_33_su
definition.update: 2023-07-01
description.text: These are the standard uncertainty values (SU) for the standard form of the B^ij^ anisotropic atomic displacement components (see aniso_BIJ). Because these values are TYPE measurand, the su values may in practice be auto generated as part of the B^ij^ calculation.
name.category id: atom_site_aniso
name.linked item id: _atom_site_aniso.B_33
name.object id: B_33_su
type.container: Single
type.contents: Real
type.purpose: SU
type.source: Related
units.code: angstrom_squared
subclass of: ATOM SITE ANISO
subclass of: Real
subclass of: Related
subclass of: SU
subclass of: Single

atom site aniso.U 11
type: Class
pref label: _atom_site_aniso.U_11
alias.definition id: ['_atom_site_aniso_U_11', '_atom_site.aniso_U[1][1]', '_atom_site_anisotrop.U[1][1]']
definition.id: _atom_site_aniso.U_11
definition.update: 2023-02-16
description.text: These are the standard anisotropic atomic displacement components, in angstroms squared, which appear in the structure factor term: T = exp{ -2π^2^ sum~i~ [ sum~j~ (U^ij^ h~i~ h~j~ a*~i~ a*~j~) ] } h = the Miller indices a* = the reciprocal-space cell lengths The unique elements of the real symmetric matrix are entered by row. The IUCr Commission on Nomenclature recommends the use of U for reporting atomic displacement parameters [1]. Note that U^ij^ = β^ij^/(2 π^2^ a*~i~ a*~j~) = B^ij^/(8 π^2^) [1]. [1] Trueblood, K. N. et al. (1996). Acta Crystallogr. A52(5), 770-781.
name.category id: atom_site_aniso
name.object id: U_11
type.container: Single
type.contents: Real
type.purpose: Measurand
type.source: Derived
units.code: angstrom_squared
subclass of: ATOM SITE ANISO
subclass of: Derived
subclass of: Measurand
subclass of: Real
subclass of: Single

atom site aniso.U 11 su
type: Class
pref label: _atom_site_aniso.U_11_su
alias.definition id: ['_atom_site_aniso_U_11_su', '_atom_site.aniso_U[1][1]_esd', '_atom_site_anisotrop.U[1][1]_esd']
definition.id: _atom_site_aniso.U_11_su
definition.update: 2023-07-01
description.text: These are the standard uncertainty values (SU) for the standard form of the U^ij^ anisotropic atomic displacement components (see aniso_UIJ). Because these values are TYPE measurand, the su values may in practice be auto generated as part of the U^ij^ calculation.
name.category id: atom_site_aniso
name.linked item id: _atom_site_aniso.U_11
name.object id: U_11_su
type.container: Single
type.contents: Real
type.purpose: SU
type.source: Related
units.code: angstrom_squared
subclass of: ATOM SITE ANISO
subclass of: Real
subclass of: Related
subclass of: SU
subclass of: Single

atom site aniso.U 12
type: Class
pref label: _atom_site_aniso.U_12
alias.definition id: ['_atom_site_aniso_U_12', '_atom_site.aniso_U[1][2]', '_atom_site_anisotrop.U[1][2]']
definition.id: _atom_site_aniso.U_12
definition.update: 2023-02-16
description.text: These are the standard anisotropic atomic displacement components, in angstroms squared, which appear in the structure factor term: T = exp{ -2π^2^ sum~i~ [ sum~j~ (U^ij^ h~i~ h~j~ a*~i~ a*~j~) ] } h = the Miller indices a* = the reciprocal-space cell lengths The unique elements of the real symmetric matrix are entered by row. The IUCr Commission on Nomenclature recommends the use of U for reporting atomic displacement parameters [1]. Note that U^ij^ = β^ij^/(2 π^2^ a*~i~ a*~j~) = B^ij^/(8 π^2^) [1]. [1] Trueblood, K. N. et al. (1996). Acta Crystallogr. A52(5), 770-781.
name.category id: atom_site_aniso
name.object id: U_12
type.container: Single
type.contents: Real
type.purpose: Measurand
type.source: Derived
units.code: angstrom_squared
subclass of: ATOM SITE ANISO
subclass of: Derived
subclass of: Measurand
subclass of: Real
subclass of: Single

atom site aniso.U 12 su
type: Class
pref label: _atom_site_aniso.U_12_su
alias.definition id: ['_atom_site_aniso_U_12_su', '_atom_site.aniso_U[1][2]_esd', '_atom_site_anisotrop.U[1][2]_esd']
definition.id: _atom_site_aniso.U_12_su
definition.update: 2023-07-01
description.text: These are the standard uncertainty values (SU) for the standard form of the U^ij^ anisotropic atomic displacement components (see aniso_UIJ). Because these values are TYPE measurand, the su values may in practice be auto generated as part of the U^ij^ calculation.
name.category id: atom_site_aniso
name.linked item id: _atom_site_aniso.U_12
name.object id: U_12_su
type.container: Single
type.contents: Real
type.purpose: SU
type.source: Related
units.code: angstrom_squared
subclass of: ATOM SITE ANISO
subclass of: Real
subclass of: Related
subclass of: SU
subclass of: Single

atom site aniso.U 13
type: Class
pref label: _atom_site_aniso.U_13
alias.definition id: ['_atom_site_aniso_U_13', '_atom_site.aniso_U[1][3]', '_atom_site_anisotrop.U[1][3]']
definition.id: _atom_site_aniso.U_13
definition.update: 2023-02-16
description.text: These are the standard anisotropic atomic displacement components, in angstroms squared, which appear in the structure factor term: T = exp{ -2π^2^ sum~i~ [ sum~j~ (U^ij^ h~i~ h~j~ a*~i~ a*~j~) ] } h = the Miller indices a* = the reciprocal-space cell lengths The unique elements of the real symmetric matrix are entered by row. The IUCr Commission on Nomenclature recommends the use of U for reporting atomic displacement parameters [1]. Note that U^ij^ = β^ij^/(2 π^2^ a*~i~ a*~j~) = B^ij^/(8 π^2^) [1]. [1] Trueblood, K. N. et al. (1996). Acta Crystallogr. A52(5), 770-781.
name.category id: atom_site_aniso
name.object id: U_13
type.container: Single
type.contents: Real
type.purpose: Measurand
type.source: Derived
units.code: angstrom_squared
subclass of: ATOM SITE ANISO
subclass of: Derived
subclass of: Measurand
subclass of: Real
subclass of: Single

atom site aniso.U 13 su
type: Class
pref label: _atom_site_aniso.U_13_su
alias.definition id: ['_atom_site_aniso_U_13_su', '_atom_site.aniso_U[1][3]_esd', '_atom_site_anisotrop.U[1][3]_esd']
definition.id: _atom_site_aniso.U_13_su
definition.update: 2023-07-01
description.text: These are the standard uncertainty values (SU) for the standard form of the U^ij^ anisotropic atomic displacement components (see aniso_UIJ). Because these values are TYPE measurand, the su values may in practice be auto generated as part of the U^ij^ calculation.
name.category id: atom_site_aniso
name.linked item id: _atom_site_aniso.U_13
name.object id: U_13_su
type.container: Single
type.contents: Real
type.purpose: SU
type.source: Related
units.code: angstrom_squared
subclass of: ATOM SITE ANISO
subclass of: Real
subclass of: Related
subclass of: SU
subclass of: Single

atom site aniso.U 22
type: Class
pref label: _atom_site_aniso.U_22
alias.definition id: ['_atom_site_aniso_U_22', '_atom_site.aniso_U[2][2]', '_atom_site_anisotrop.U[2][2]']
definition.id: _atom_site_aniso.U_22
definition.update: 2023-02-16
description.text: These are the standard anisotropic atomic displacement components, in angstroms squared, which appear in the structure factor term: T = exp{ -2π^2^ sum~i~ [ sum~j~ (U^ij^ h~i~ h~j~ a*~i~ a*~j~) ] } h = the Miller indices a* = the reciprocal-space cell lengths The unique elements of the real symmetric matrix are entered by row. The IUCr Commission on Nomenclature recommends the use of U for reporting atomic displacement parameters [1]. Note that U^ij^ = β^ij^/(2 π^2^ a*~i~ a*~j~) = B^ij^/(8 π^2^) [1]. [1] Trueblood, K. N. et al. (1996). Acta Crystallogr. A52(5), 770-781.
name.category id: atom_site_aniso
name.object id: U_22
type.container: Single
type.contents: Real
type.purpose: Measurand
type.source: Derived
units.code: angstrom_squared
subclass of: ATOM SITE ANISO
subclass of: Derived
subclass of: Measurand
subclass of: Real
subclass of: Single

atom site aniso.U 22 su
type: Class
pref label: _atom_site_aniso.U_22_su
alias.definition id: ['_atom_site_aniso_U_22_su', '_atom_site.aniso_U[2][2]_esd', '_atom_site_anisotrop.U[2][2]_esd']
definition.id: _atom_site_aniso.U_22_su
definition.update: 2023-07-01
description.text: These are the standard uncertainty values (SU) for the standard form of the U^ij^ anisotropic atomic displacement components (see aniso_UIJ). Because these values are TYPE measurand, the su values may in practice be auto generated as part of the U^ij^ calculation.
name.category id: atom_site_aniso
name.linked item id: _atom_site_aniso.U_22
name.object id: U_22_su
type.container: Single
type.contents: Real
type.purpose: SU
type.source: Related
units.code: angstrom_squared
subclass of: ATOM SITE ANISO
subclass of: Real
subclass of: Related
subclass of: SU
subclass of: Single

atom site aniso.U 23
type: Class
pref label: _atom_site_aniso.U_23
alias.definition id: ['_atom_site_aniso_U_23', '_atom_site.aniso_U[2][3]', '_atom_site_anisotrop.U[2][3]']
definition.id: _atom_site_aniso.U_23
definition.update: 2023-02-16
description.text: These are the standard anisotropic atomic displacement components, in angstroms squared, which appear in the structure factor term: T = exp{ -2π^2^ sum~i~ [ sum~j~ (U^ij^ h~i~ h~j~ a*~i~ a*~j~) ] } h = the Miller indices a* = the reciprocal-space cell lengths The unique elements of the real symmetric matrix are entered by row. The IUCr Commission on Nomenclature recommends the use of U for reporting atomic displacement parameters [1]. Note that U^ij^ = β^ij^/(2 π^2^ a*~i~ a*~j~) = B^ij^/(8 π^2^) [1]. [1] Trueblood, K. N. et al. (1996). Acta Crystallogr. A52(5), 770-781.
name.category id: atom_site_aniso
name.object id: U_23
type.container: Single
type.contents: Real
type.purpose: Measurand
type.source: Derived
units.code: angstrom_squared
subclass of: ATOM SITE ANISO
subclass of: Derived
subclass of: Measurand
subclass of: Real
subclass of: Single

atom site aniso.U 23 su
type: Class
pref label: _atom_site_aniso.U_23_su
alias.definition id: ['_atom_site_aniso_U_23_su', '_atom_site.aniso_U[2][3]_esd', '_atom_site_anisotrop.U[2][3]_esd']
definition.id: _atom_site_aniso.U_23_su
definition.update: 2023-07-01
description.text: These are the standard uncertainty values (SU) for the standard form of the U^ij^ anisotropic atomic displacement components (see aniso_UIJ). Because these values are TYPE measurand, the su values may in practice be auto generated as part of the U^ij^ calculation.
name.category id: atom_site_aniso
name.linked item id: _atom_site_aniso.U_23
name.object id: U_23_su
type.container: Single
type.contents: Real
type.purpose: SU
type.source: Related
units.code: angstrom_squared
subclass of: ATOM SITE ANISO
subclass of: Real
subclass of: Related
subclass of: SU
subclass of: Single

atom site aniso.U 33
type: Class
pref label: _atom_site_aniso.U_33
alias.definition id: ['_atom_site_aniso_U_33', '_atom_site.aniso_U[3][3]', '_atom_site_anisotrop.U[3][3]']
definition.id: _atom_site_aniso.U_33
definition.update: 2023-02-16
description.text: These are the standard anisotropic atomic displacement components, in angstroms squared, which appear in the structure factor term: T = exp{ -2π^2^ sum~i~ [ sum~j~ (U^ij^ h~i~ h~j~ a*~i~ a*~j~) ] } h = the Miller indices a* = the reciprocal-space cell lengths The unique elements of the real symmetric matrix are entered by row. The IUCr Commission on Nomenclature recommends the use of U for reporting atomic displacement parameters [1]. Note that U^ij^ = β^ij^/(2 π^2^ a*~i~ a*~j~) = B^ij^/(8 π^2^) [1]. [1] Trueblood, K. N. et al. (1996). Acta Crystallogr. A52(5), 770-781.
name.category id: atom_site_aniso
name.object id: U_33
type.container: Single
type.contents: Real
type.purpose: Measurand
type.source: Derived
units.code: angstrom_squared
subclass of: ATOM SITE ANISO
subclass of: Derived
subclass of: Measurand
subclass of: Real
subclass of: Single

atom site aniso.U 33 su
type: Class
pref label: _atom_site_aniso.U_33_su
alias.definition id: ['_atom_site_aniso_U_33_su', '_atom_site.aniso_U[3][3]_esd', '_atom_site_anisotrop.U[3][3]_esd']
definition.id: _atom_site_aniso.U_33_su
definition.update: 2023-07-01
description.text: These are the standard uncertainty values (SU) for the standard form of the U^ij^ anisotropic atomic displacement components (see aniso_UIJ). Because these values are TYPE measurand, the su values may in practice be auto generated as part of the U^ij^ calculation.
name.category id: atom_site_aniso
name.linked item id: _atom_site_aniso.U_33
name.object id: U_33_su
type.container: Single
type.contents: Real
type.purpose: SU
type.source: Related
units.code: angstrom_squared
subclass of: ATOM SITE ANISO
subclass of: Real
subclass of: Related
subclass of: SU
subclass of: Single

atom site aniso.beta 11
type: Class
pref label: _atom_site_aniso.beta_11
alias.definition id: _atom_site_aniso_beta_11
definition.id: _atom_site_aniso.beta_11
definition.update: 2023-02-16
description.text: These are the standard unitless anisotropic atomic displacement components which appear in the structure factor term: T = exp{-1 sum~i~ [ sum~j~ (β^ij^ h~i~ h~j~) ] } h = the Miller indices The unique elements of the real symmetric matrix are entered by row. The IUCr Commission on Nomenclature recommends against the use of β for reporting atomic displacement parameters; U is preferred [1]. Note that U^ij^ = β^ij^/(2 π^2^ a*~i~ a*~j~) = B^ij^/(8 π^2^) [1]. [1] Trueblood, K. N. et al. (1996). Acta Crystallogr. A52(5), 770-781.
name.category id: atom_site_aniso
name.object id: beta_11
type.container: Single
type.contents: Real
type.purpose: Measurand
type.source: Derived
units.code: none
subclass of: ATOM SITE ANISO
subclass of: Derived
subclass of: Measurand
subclass of: Real
subclass of: Single

atom site aniso.beta 11 su
type: Class
pref label: _atom_site_aniso.beta_11_su
alias.definition id: _atom_site_aniso_beta_11_su
definition.id: _atom_site_aniso.beta_11_su
definition.update: 2023-02-15
description.text: These are the standard uncertainty values (SU) for the standard form of the β^ij^ anisotropic atomic displacement components (see aniso_betaIJ). Because these values are TYPE measurand, the su values may in practice be auto generated as part of the β^ij^ calculation.
name.category id: atom_site_aniso
name.linked item id: _atom_site_aniso.beta_11
name.object id: beta_11_su
type.container: Single
type.contents: Real
type.purpose: SU
type.source: Related
units.code: none
subclass of: ATOM SITE ANISO
subclass of: Real
subclass of: Related
subclass of: SU
subclass of: Single

atom site aniso.beta 12
type: Class
pref label: _atom_site_aniso.beta_12
alias.definition id: _atom_site_aniso_beta_12
definition.id: _atom_site_aniso.beta_12
definition.update: 2023-02-16
description.text: These are the standard unitless anisotropic atomic displacement components which appear in the structure factor term: T = exp{-1 sum~i~ [ sum~j~ (β^ij^ h~i~ h~j~) ] } h = the Miller indices The unique elements of the real symmetric matrix are entered by row. The IUCr Commission on Nomenclature recommends against the use of β for reporting atomic displacement parameters; U is preferred [1]. Note that U^ij^ = β^ij^/(2 π^2^ a*~i~ a*~j~) = B^ij^/(8 π^2^) [1]. [1] Trueblood, K. N. et al. (1996). Acta Crystallogr. A52(5), 770-781.
name.category id: atom_site_aniso
name.object id: beta_12
type.container: Single
type.contents: Real
type.purpose: Measurand
type.source: Derived
units.code: none
subclass of: ATOM SITE ANISO
subclass of: Derived
subclass of: Measurand
subclass of: Real
subclass of: Single

atom site aniso.beta 12 su
type: Class
pref label: _atom_site_aniso.beta_12_su
alias.definition id: _atom_site_aniso_beta_12_su
definition.id: _atom_site_aniso.beta_12_su
definition.update: 2023-02-15
description.text: These are the standard uncertainty values (SU) for the standard form of the β^ij^ anisotropic atomic displacement components (see aniso_betaIJ). Because these values are TYPE measurand, the su values may in practice be auto generated as part of the β^ij^ calculation.
name.category id: atom_site_aniso
name.linked item id: _atom_site_aniso.beta_12
name.object id: beta_12_su
type.container: Single
type.contents: Real
type.purpose: SU
type.source: Related
units.code: none
subclass of: ATOM SITE ANISO
subclass of: Real
subclass of: Related
subclass of: SU
subclass of: Single

atom site aniso.beta 13
type: Class
pref label: _atom_site_aniso.beta_13
alias.definition id: _atom_site_aniso_beta_13
definition.id: _atom_site_aniso.beta_13
definition.update: 2023-02-16
description.text: These are the standard unitless anisotropic atomic displacement components which appear in the structure factor term: T = exp{-1 sum~i~ [ sum~j~ (β^ij^ h~i~ h~j~) ] } h = the Miller indices The unique elements of the real symmetric matrix are entered by row. The IUCr Commission on Nomenclature recommends against the use of β for reporting atomic displacement parameters; U is preferred [1]. Note that U^ij^ = β^ij^/(2 π^2^ a*~i~ a*~j~) = B^ij^/(8 π^2^) [1]. [1] Trueblood, K. N. et al. (1996). Acta Crystallogr. A52(5), 770-781.
name.category id: atom_site_aniso
name.object id: beta_13
type.container: Single
type.contents: Real
type.purpose: Measurand
type.source: Derived
units.code: none
subclass of: ATOM SITE ANISO
subclass of: Derived
subclass of: Measurand
subclass of: Real
subclass of: Single

atom site aniso.beta 13 su
type: Class
pref label: _atom_site_aniso.beta_13_su
alias.definition id: _atom_site_aniso_beta_13_su
definition.id: _atom_site_aniso.beta_13_su
definition.update: 2023-02-15
description.text: These are the standard uncertainty values (SU) for the standard form of the β^ij^ anisotropic atomic displacement components (see aniso_betaIJ). Because these values are TYPE measurand, the su values may in practice be auto generated as part of the β^ij^ calculation.
name.category id: atom_site_aniso
name.linked item id: _atom_site_aniso.beta_13
name.object id: beta_13_su
type.container: Single
type.contents: Real
type.purpose: SU
type.source: Related
units.code: none
subclass of: ATOM SITE ANISO
subclass of: Real
subclass of: Related
subclass of: SU
subclass of: Single

atom site aniso.beta 22
type: Class
pref label: _atom_site_aniso.beta_22
alias.definition id: _atom_site_aniso_beta_22
definition.id: _atom_site_aniso.beta_22
definition.update: 2023-02-16
description.text: These are the standard unitless anisotropic atomic displacement components which appear in the structure factor term: T = exp{-1 sum~i~ [ sum~j~ (β^ij^ h~i~ h~j~) ] } h = the Miller indices The unique elements of the real symmetric matrix are entered by row. The IUCr Commission on Nomenclature recommends against the use of β for reporting atomic displacement parameters; U is preferred [1]. Note that U^ij^ = β^ij^/(2 π^2^ a*~i~ a*~j~) = B^ij^/(8 π^2^) [1]. [1] Trueblood, K. N. et al. (1996). Acta Crystallogr. A52(5), 770-781.
name.category id: atom_site_aniso
name.object id: beta_22
type.container: Single
type.contents: Real
type.purpose: Measurand
type.source: Derived
units.code: none
subclass of: ATOM SITE ANISO
subclass of: Derived
subclass of: Measurand
subclass of: Real
subclass of: Single

atom site aniso.beta 22 su
type: Class
pref label: _atom_site_aniso.beta_22_su
alias.definition id: _atom_site_aniso_beta_22_su
definition.id: _atom_site_aniso.beta_22_su
definition.update: 2023-02-15
description.text: These are the standard uncertainty values (SU) for the standard form of the β^ij^ anisotropic atomic displacement components (see aniso_betaIJ). Because these values are TYPE measurand, the su values may in practice be auto generated as part of the β^ij^ calculation.
name.category id: atom_site_aniso
name.linked item id: _atom_site_aniso.beta_22
name.object id: beta_22_su
type.container: Single
type.contents: Real
type.purpose: SU
type.source: Related
units.code: none
subclass of: ATOM SITE ANISO
subclass of: Real
subclass of: Related
subclass of: SU
subclass of: Single

atom site aniso.beta 23
type: Class
pref label: _atom_site_aniso.beta_23
alias.definition id: _atom_site_aniso_beta_23
definition.id: _atom_site_aniso.beta_23
definition.update: 2023-02-16
description.text: These are the standard unitless anisotropic atomic displacement components which appear in the structure factor term: T = exp{-1 sum~i~ [ sum~j~ (β^ij^ h~i~ h~j~) ] } h = the Miller indices The unique elements of the real symmetric matrix are entered by row. The IUCr Commission on Nomenclature recommends against the use of β for reporting atomic displacement parameters; U is preferred [1]. Note that U^ij^ = β^ij^/(2 π^2^ a*~i~ a*~j~) = B^ij^/(8 π^2^) [1]. [1] Trueblood, K. N. et al. (1996). Acta Crystallogr. A52(5), 770-781.
name.category id: atom_site_aniso
name.object id: beta_23
type.container: Single
type.contents: Real
type.purpose: Measurand
type.source: Derived
units.code: none
subclass of: ATOM SITE ANISO
subclass of: Derived
subclass of: Measurand
subclass of: Real
subclass of: Single

atom site aniso.beta 23 su
type: Class
pref label: _atom_site_aniso.beta_23_su
alias.definition id: _atom_site_aniso_beta_23_su
definition.id: _atom_site_aniso.beta_23_su
definition.update: 2023-02-15
description.text: These are the standard uncertainty values (SU) for the standard form of the β^ij^ anisotropic atomic displacement components (see aniso_betaIJ). Because these values are TYPE measurand, the su values may in practice be auto generated as part of the β^ij^ calculation.
name.category id: atom_site_aniso
name.linked item id: _atom_site_aniso.beta_23
name.object id: beta_23_su
type.container: Single
type.contents: Real
type.purpose: SU
type.source: Related
units.code: none
subclass of: ATOM SITE ANISO
subclass of: Real
subclass of: Related
subclass of: SU
subclass of: Single

atom site aniso.beta 33
type: Class
pref label: _atom_site_aniso.beta_33
alias.definition id: _atom_site_aniso_beta_33
definition.id: _atom_site_aniso.beta_33
definition.update: 2023-02-16
description.text: These are the standard unitless anisotropic atomic displacement components which appear in the structure factor term: T = exp{-1 sum~i~ [ sum~j~ (β^ij^ h~i~ h~j~) ] } h = the Miller indices The unique elements of the real symmetric matrix are entered by row. The IUCr Commission on Nomenclature recommends against the use of β for reporting atomic displacement parameters; U is preferred [1]. Note that U^ij^ = β^ij^/(2 π^2^ a*~i~ a*~j~) = B^ij^/(8 π^2^) [1]. [1] Trueblood, K. N. et al. (1996). Acta Crystallogr. A52(5), 770-781.
name.category id: atom_site_aniso
name.object id: beta_33
type.container: Single
type.contents: Real
type.purpose: Measurand
type.source: Derived
units.code: none
subclass of: ATOM SITE ANISO
subclass of: Derived
subclass of: Measurand
subclass of: Real
subclass of: Single

atom site aniso.beta 33 su
type: Class
pref label: _atom_site_aniso.beta_33_su
alias.definition id: _atom_site_aniso_beta_33_su
definition.id: _atom_site_aniso.beta_33_su
definition.update: 2023-02-15
description.text: These are the standard uncertainty values (SU) for the standard form of the β^ij^ anisotropic atomic displacement components (see aniso_betaIJ). Because these values are TYPE measurand, the su values may in practice be auto generated as part of the β^ij^ calculation.
name.category id: atom_site_aniso
name.linked item id: _atom_site_aniso.beta_33
name.object id: beta_33_su
type.container: Single
type.contents: Real
type.purpose: SU
type.source: Related
units.code: none
subclass of: ATOM SITE ANISO
subclass of: Real
subclass of: Related
subclass of: SU
subclass of: Single

atom site aniso.label
type: Class
pref label: _atom_site_aniso.label
alias.definition id: ['_atom_site_aniso_label', '_atom_site_anisotrop.id']
definition.id: _atom_site_aniso.label
definition.update: 2019-04-03
description.text: Anisotropic atomic displacement parameters are usually looped in a separate list. If this is the case, this code must match the _atom_site.label of the associated atom in the atom coordinate list and conform with the same rules described in _atom_site.label.
name.category id: atom_site_aniso
name.linked item id: _atom_site.label
name.object id: label
type.container: Single
type.contents: Word
type.purpose: Link
type.source: Assigned
subclass of: ATOM SITE ANISO
subclass of: Assigned
subclass of: Link
subclass of: Single
subclass of: Word

atom site aniso.matrix B
type: Class
pref label: _atom_site_aniso.matrix_B
definition.id: _atom_site_aniso.matrix_B
definition.update: 2021-07-07
description.text: The symmetric anisotropic atomic displacement matrix B.
method.expression: With a as atom_site_aniso a.matrix_B = [[ a.B_11, a.B_12, a.B_13 ], [ a.B_12, a.B_22, a.B_23 ], [ a.B_13, a.B_23, a.B_33 ]]
method.purpose: Evaluation
name.category id: atom_site_aniso
name.object id: matrix_B
type.container: Matrix
type.contents: Real
type.dimension: [3,3]
type.purpose: Measurand
type.source: Derived
units.code: angstrom_squared
subclass of: ATOM SITE ANISO
subclass of: Derived
subclass of: Matrix
subclass of: Measurand
subclass of: Real

atom site aniso.matrix B su
type: Class
pref label: _atom_site_aniso.matrix_B_su
definition.id: _atom_site_aniso.matrix_B_su
definition.update: 2023-07-01
description.text: Standard uncertainty of _atom_site_aniso.matrix_B.
name.category id: atom_site_aniso
name.linked item id: _atom_site_aniso.matrix_B
name.object id: matrix_B_su
type.container: Matrix
type.contents: Real
type.dimension: [3,3]
type.purpose: SU
type.source: Related
units.code: angstrom_squared
subclass of: ATOM SITE ANISO
subclass of: Matrix
subclass of: Real
subclass of: Related
subclass of: SU

atom site aniso.matrix U
type: Class
pref label: _atom_site_aniso.matrix_U
definition.id: _atom_site_aniso.matrix_U
definition.update: 2021-07-07
description.text: The symmetric anisotropic atomic displacement matrix U.
method.expression: With a as atom_site_aniso a.matrix_U = [[ a.U_11, a.U_12, a.U_13 ], [ a.U_12, a.U_22, a.U_23 ], [ a.U_13, a.U_23, a.U_33 ]]
method.purpose: Evaluation
name.category id: atom_site_aniso
name.object id: matrix_U
type.container: Matrix
type.contents: Real
type.dimension: [3,3]
type.purpose: Measurand
type.source: Derived
units.code: angstrom_squared
subclass of: ATOM SITE ANISO
subclass of: Derived
subclass of: Matrix
subclass of: Measurand
subclass of: Real

atom site aniso.matrix U su
type: Class
pref label: _atom_site_aniso.matrix_U_su
definition.id: _atom_site_aniso.matrix_U_su
definition.update: 2023-07-01
description.text: Standard uncertainty of _atom_site_aniso.matrix_U.
name.category id: atom_site_aniso
name.linked item id: _atom_site_aniso.matrix_U
name.object id: matrix_U_su
type.container: Matrix
type.contents: Real
type.dimension: [3,3]
type.purpose: SU
type.source: Related
units.code: angstrom_squared
subclass of: ATOM SITE ANISO
subclass of: Matrix
subclass of: Real
subclass of: Related
subclass of: SU

atom site aniso.matrix beta
type: Class
pref label: _atom_site_aniso.matrix_beta
alias.definition id: _atom_site.tensor_beta
definition.id: _atom_site_aniso.matrix_beta
definition.update: 2023-06-16
description.text: The symmetric anisotropic atomic displacement parameter (ADP) matrix, β, which appears in a structure factor expression. The contribution of the ADPs to the calculation of the structure factor is given as: T = exp(-1 * Sum(Sum(β^ij^ * h~i~ * h~j~, j=1:3), i=1:3)) where β^ij^ are the matrix elements, and h~m~ are the Miller indices. The ADP matrix β, is related to the ADP matrices U and B, as follows: |a~1~* 0 0 | |t^11^ t^12^ t^13^| |a~1~* 0 0 | β = C * | 0 a~2~* 0 | * |t^12^ t^22^ t^23^| * | 0 a~2~* 0 | | 0 0 a~3~*| |t^13^ t^23^ t^33^| | 0 0 a~3~*| where C is a constant (2 * π^2^ for U, and 0.25 for B), a~i~* is the length of the respective reciprocal unit cell vector, and t represents the individual anisotropic values, U^ij^ or B^ij^.
method.expression: With a as atom_site_aniso label = a.label If (a.ADP_type == 'betaani') { a.matrix_beta = [[ a.beta_11, a.beta_12, a.beta_13 ], [ a.beta_12, a.beta_22, a.beta_23 ], [ a.beta_13, a.beta_23, a.beta_33 ]] } Else { If (a.ADP_type == 'Uani') { UIJ = b.matrix_U } Else If (a.ADP_type == 'Bani') { UIJ = b.matrix_B / (8 * Pi**2) } Else { If (a.ADP_type == 'Uiso') { Loop b as atom_site { If(label == b.label) { U = b.U_iso_or_equiv Break } } } Else If (a.ADP_type == 'Biso') { Loop b as atom_site { If(label == b.label) { U = b.B_iso_or_equiv / (8 * Pi**2) Break } } } UIJ = U * _cell.convert_Uiso_to_Uij } CUB = _cell.convert_Uij_to_betaij a.matrix_beta = CUB * UIJ * CUB }
method.purpose: Evaluation
name.category id: atom_site_aniso
name.object id: matrix_beta
type.container: Matrix
type.contents: Real
type.dimension: [3,3]
type.purpose: Measurand
type.source: Derived
units.code: none
subclass of: ATOM SITE ANISO
subclass of: Derived
subclass of: Matrix
subclass of: Measurand
subclass of: Real

atom site aniso.matrix beta su
type: Class
pref label: _atom_site_aniso.matrix_beta_su
alias.definition id: _atom_site.tensor_beta_su
definition.id: _atom_site_aniso.matrix_beta_su
definition.update: 2023-07-01
description.text: Standard uncertainty of _atom_site_aniso.matrix_beta.
name.category id: atom_site_aniso
name.linked item id: _atom_site_aniso.matrix_beta
name.object id: matrix_beta_su
type.container: Matrix
type.contents: Real
type.dimension: [3,3]
type.purpose: SU
type.source: Related
units.code: none
subclass of: ATOM SITE ANISO
subclass of: Matrix
subclass of: Real
subclass of: Related
subclass of: SU

atom site aniso.ratio
type: Class
pref label: _atom_site_aniso.ratio
alias.definition id: ['_atom_site_aniso_ratio', '_atom_site_anisotrop.ratio', '_atom_site.aniso_ratio']
definition.id: _atom_site_aniso.ratio
definition.update: 2023-01-16
description.text: Ratio of the maximum to minimum eigenvalues of the atomic displacement ellipsoids.
enumeration.range: 1.0:
name.category id: atom_site_aniso
name.object id: ratio
type.container: Single
type.contents: Real
type.purpose: Number
type.source: Derived
units.code: none
subclass of: ATOM SITE ANISO
subclass of: Derived
subclass of: Number
subclass of: Real
subclass of: Single

atom site aniso.type symbol
type: Class
pref label: _atom_site_aniso.type_symbol
alias.definition id: ['_atom_site_aniso_type_symbol', '_atom_site_anisotrop.type_symbol']
definition.id: _atom_site_aniso.type_symbol
definition.update: 2023-01-16
description.text: This _atom_type.symbol code links the anisotropic atomic displacement parameters to the atom type data associated with this site and must match one of the _atom_type.symbol codes in this list.
method.expression: _atom_site_aniso.type_symbol = AtomType ( _atom_site_aniso.label )
method.purpose: Evaluation
name.category id: atom_site_aniso
name.linked item id: _atom_type.symbol
name.object id: type_symbol
type.container: Single
type.contents: Word
type.purpose: Link
type.source: Related
subclass of: ATOM SITE ANISO
subclass of: Link
subclass of: Related
subclass of: Single
subclass of: Word

atom sites.solution hydrogens
type: Class
pref label: _atom_sites.solution_hydrogens
alias.definition id: _atom_sites_solution_hydrogens
definition.id: _atom_sites.solution_hydrogens
definition.update: 2012-11-20
description.text: Codes which identify the methods used to locate the initial atom sites. The *_primary code identifies how the first atom sites were determined; the *_secondary code identifies how the remaining non-hydrogen sites were located; and the *_hydrogens code identifies how the hydrogen sites were located. Ref: Sheldrick, G. M., Hauptman, H. A., Weeks, C. M., Miller, R. and Usón, I. (2001). Ab initio phasing. In International Tables for Crystallography, Vol. F. Crystallography of biological macromolecules, edited by M. G. Rossmann and E. Arnold, ch. 16.1. Dordrecht: Kluwer Academic Publishers.
enumeration set.detail: ['\n Difference Fourier map.', '\n Real-space vector search.', '\n Heavy-atom method.', '\n Structure-invariant direct methods.', '\n Inferred from neighbouring sites.', '\n Anomalous-dispersion techniques.', '\n Isomorphous structure methods.', '\n A mixture of "geom" and "difmap".', '\n Coordinates were not determined.', '\n Dual-space method (Sheldrick et al., 2001).', '\n Iterative e.g. charge flipping [Oszlányi, G. and Süto, A. (2004).\n Acta Cryst. A60, 134-141].', '\n A method not included elsewhere in this list.']
enumeration set.state: ['difmap', 'vecmap', 'heavy', 'direct', 'geom', 'disper', 'isomor', 'mixed', 'notdet', 'dual', 'iterative', 'other']
name.category id: atom_sites
name.object id: solution_hydrogens
type.container: Single
type.contents: Text
type.purpose: State
type.source: Assigned
subclass of: ATOM SITES
subclass of: Assigned
subclass of: Single
subclass of: State
subclass of: Text

atom sites.solution primary
type: Class
pref label: _atom_sites.solution_primary
alias.definition id: _atom_sites_solution_primary
definition.id: _atom_sites.solution_primary
definition.update: 2012-11-20
description.text: Codes which identify the methods used to locate the initial atom sites. The *_primary code identifies how the first atom sites were determined; the *_secondary code identifies how the remaining non-hydrogen sites were located; and the *_hydrogens code identifies how the hydrogen sites were located. Ref: Sheldrick, G. M., Hauptman, H. A., Weeks, C. M., Miller, R. and Usón, I. (2001). Ab initio phasing. In International Tables for Crystallography, Vol. F. Crystallography of biological macromolecules, edited by M. G. Rossmann and E. Arnold, ch. 16.1. Dordrecht: Kluwer Academic Publishers.
enumeration set.detail: ['\n Difference Fourier map.', '\n Real-space vector search.', '\n Heavy-atom method.', '\n Structure-invariant direct methods.', '\n Inferred from neighbouring sites.', '\n Anomalous-dispersion techniques.', '\n Isomorphous structure methods.', '\n Coordinates were not determined.', '\n Dual-space method (Sheldrick et al., 2001).', '\n Iterative e.g. charge flipping [Oszlányi, G. and Süto, A. (2004).\n Acta Cryst. A60, 134-141].', '\n A method not included elsewhere in this list.']
enumeration set.state: ['difmap', 'vecmap', 'heavy', 'direct', 'geom', 'disper', 'isomor', 'notdet', 'dual', 'iterative', 'other']
name.category id: atom_sites
name.object id: solution_primary
type.container: Single
type.contents: Text
type.purpose: State
type.source: Assigned
subclass of: ATOM SITES
subclass of: Assigned
subclass of: Single
subclass of: State
subclass of: Text

atom sites.solution secondary
type: Class
pref label: _atom_sites.solution_secondary
alias.definition id: _atom_sites_solution_secondary
definition.id: _atom_sites.solution_secondary
definition.update: 2012-11-20
description.text: Codes which identify the methods used to locate the initial atom sites. The *_primary code identifies how the first atom sites were determined; the *_secondary code identifies how the remaining non-hydrogen sites were located; and the *_hydrogens code identifies how the hydrogen sites were located. Ref: Sheldrick, G. M., Hauptman, H. A., Weeks, C. M., Miller, R. and Usón, I. (2001). Ab initio phasing. In International Tables for Crystallography, Vol. F. Crystallography of biological macromolecules, edited by M. G. Rossmann and E. Arnold, ch. 16.1. Dordrecht: Kluwer Academic Publishers.
enumeration set.detail: ['\n Difference Fourier map.', '\n Real-space vector search.', '\n Heavy-atom method.', '\n Structure-invariant direct methods.', '\n Inferred from neighbouring sites.', '\n Anomalous-dispersion techniques.', '\n Isomorphous structure methods.', '\n Coordinates were not determined.', '\n Dual-space method (Sheldrick et al., 2001).', '\n Iterative e.g. charge flipping [Oszlányi, G. and Süto, A. (2004).\n Acta Cryst. A60, 134-141].', '\n A method not included elsewhere in this list.']
enumeration set.state: ['difmap', 'vecmap', 'heavy', 'direct', 'geom', 'disper', 'isomor', 'notdet', 'dual', 'iterative', 'other']
name.category id: atom_sites
name.object id: solution_secondary
type.container: Single
type.contents: Text
type.purpose: State
type.source: Assigned
subclass of: ATOM SITES
subclass of: Assigned
subclass of: Single
subclass of: State
subclass of: Text

atom sites.special details
type: Class
pref label: _atom_sites.special_details
alias.definition id: _atom_sites_special_details
definition.id: _atom_sites.special_details
definition.update: 2012-11-20
description.text: Information about atomic coordinates not coded elsewhere in the CIF.
name.category id: atom_sites
name.object id: special_details
type.container: Single
type.contents: Text
type.purpose: Describe
type.source: Recorded
subclass of: ATOM SITES
subclass of: Describe
subclass of: Recorded
subclass of: Single
subclass of: Text

atom sites Cartn transform.axes
type: Class
pref label: _atom_sites_Cartn_transform.axes
alias.definition id: ['_atom_sites_Cartn_transform_axes', '_atom_sites.Cartn_transform_axes']
definition.id: _atom_sites_Cartn_transform.axes
definition.update: 2012-12-11
description.text: Description of the relative alignment of the crystal cell axes to the Cartesian orthogonal axes as applied in the transformation matrix _atom_sites_Cartn_transform.matrix.
description example.case: a parallel to x; b in the plane of x & y
name.category id: atom_sites_Cartn_transform
name.object id: axes
type.container: Single
type.contents: Text
type.purpose: Describe
type.source: Recorded
subclass of: ATOM SITES CARTN TRANSFORM
subclass of: Describe
subclass of: Recorded
subclass of: Single
subclass of: Text

atom sites Cartn transform.mat 11
type: Class
pref label: _atom_sites_Cartn_transform.mat_11
alias.definition id: ['_atom_sites_Cartn_tran_matrix_11', '_atom_sites.Cartn_transf_matrix[1][1]']
definition.id: _atom_sites_Cartn_transform.mat_11
definition.update: 2021-07-21
description.text: Matrix used to transform fractional coordinates in the ATOM_SITE category to Cartesian coordinates. The axial alignments of this transformation are described in _atom_sites_Cartn_transform.axes. The 3x1 translation is defined in _atom_sites_Cartn_transform.vector. x' |11 12 13| x | 1 | ( y' )Cartesian = mat|21 22 23| * ( y )fractional + vec| 2 | z' |31 32 33| z | 3 | The default transformation matrix uses Rollet's axial assignments with cell vectors a,b,c aligned with orthogonal axes X,Y,Z so that c||Z and b in plane YZ.
method.expression: With c as cell _enumeration.default = c.length_a*Sind(c.angle_beta)*Sind(c.reciprocal_angle_gamma)
method.purpose: Definition
name.category id: atom_sites_Cartn_transform
name.object id: mat_11
type.container: Single
type.contents: Real
type.purpose: Measurand
type.source: Derived
units.code: angstroms
subclass of: ATOM SITES CARTN TRANSFORM
subclass of: Derived
subclass of: Measurand
subclass of: Real
subclass of: Single

atom sites Cartn transform.mat 11 su
type: Class
pref label: _atom_sites_Cartn_transform.mat_11_su
definition.id: _atom_sites_Cartn_transform.mat_11_su
definition.update: 2023-07-01
description.text: Standard uncertainty of _atom_sites_Cartn_transform.mat_11.
name.category id: atom_sites_Cartn_transform
name.linked item id: _atom_sites_Cartn_transform.mat_11
name.object id: mat_11_su
type.container: Single
type.contents: Real
type.purpose: SU
type.source: Related
units.code: angstroms
subclass of: ATOM SITES CARTN TRANSFORM
subclass of: Real
subclass of: Related
subclass of: SU
subclass of: Single

atom sites Cartn transform.mat 12
type: Class
pref label: _atom_sites_Cartn_transform.mat_12
alias.definition id: ['_atom_sites_Cartn_tran_matrix_12', '_atom_sites.Cartn_transf_matrix[1][2]']
definition.id: _atom_sites_Cartn_transform.mat_12
definition.update: 2021-07-21
description.text: Matrix used to transform fractional coordinates in the ATOM_SITE category to Cartesian coordinates. The axial alignments of this transformation are described in _atom_sites_Cartn_transform.axes. The 3x1 translation is defined in _atom_sites_Cartn_transform.vector. x' |11 12 13| x | 1 | ( y' )Cartesian = mat|21 22 23| * ( y )fractional + vec| 2 | z' |31 32 33| z | 3 | The default transformation matrix uses Rollet's axial assignments with cell vectors a,b,c aligned with orthogonal axes X,Y,Z so that c||Z and b in plane YZ.
method.expression: _enumeration.default = 0.
method.purpose: Definition
name.category id: atom_sites_Cartn_transform
name.object id: mat_12
type.container: Single
type.contents: Real
type.purpose: Measurand
type.source: Derived
units.code: angstroms
subclass of: ATOM SITES CARTN TRANSFORM
subclass of: Derived
subclass of: Measurand
subclass of: Real
subclass of: Single

atom sites Cartn transform.mat 12 su
type: Class
pref label: _atom_sites_Cartn_transform.mat_12_su
definition.id: _atom_sites_Cartn_transform.mat_12_su
definition.update: 2023-07-01
description.text: Standard uncertainty of _atom_sites_Cartn_transform.mat_12.
name.category id: atom_sites_Cartn_transform
name.linked item id: _atom_sites_Cartn_transform.mat_12
name.object id: mat_12_su
type.container: Single
type.contents: Real
type.purpose: SU
type.source: Related
units.code: angstroms
subclass of: ATOM SITES CARTN TRANSFORM
subclass of: Real
subclass of: Related
subclass of: SU
subclass of: Single

atom sites Cartn transform.mat 13
type: Class
pref label: _atom_sites_Cartn_transform.mat_13
alias.definition id: ['_atom_sites_Cartn_tran_matrix_13', '_atom_sites.Cartn_transf_matrix[1][3]']
definition.id: _atom_sites_Cartn_transform.mat_13
definition.update: 2021-07-21
description.text: Matrix used to transform fractional coordinates in the ATOM_SITE category to Cartesian coordinates. The axial alignments of this transformation are described in _atom_sites_Cartn_transform.axes. The 3x1 translation is defined in _atom_sites_Cartn_transform.vector. x' |11 12 13| x | 1 | ( y' )Cartesian = mat|21 22 23| * ( y )fractional + vec| 2 | z' |31 32 33| z | 3 | The default transformation matrix uses Rollet's axial assignments with cell vectors a,b,c aligned with orthogonal axes X,Y,Z so that c||Z and b in plane YZ.
method.expression: _enumeration.default = 0.
method.purpose: Definition
name.category id: atom_sites_Cartn_transform
name.object id: mat_13
type.container: Single
type.contents: Real
type.purpose: Measurand
type.source: Derived
units.code: angstroms
subclass of: ATOM SITES CARTN TRANSFORM
subclass of: Derived
subclass of: Measurand
subclass of: Real
subclass of: Single

atom sites Cartn transform.mat 13 su
type: Class
pref label: _atom_sites_Cartn_transform.mat_13_su
definition.id: _atom_sites_Cartn_transform.mat_13_su
definition.update: 2023-07-01
description.text: Standard uncertainty of _atom_sites_Cartn_transform.mat_13.
name.category id: atom_sites_Cartn_transform
name.linked item id: _atom_sites_Cartn_transform.mat_13
name.object id: mat_13_su
type.container: Single
type.contents: Real
type.purpose: SU
type.source: Related
units.code: angstroms
subclass of: ATOM SITES CARTN TRANSFORM
subclass of: Real
subclass of: Related
subclass of: SU
subclass of: Single

atom sites Cartn transform.mat 21
type: Class
pref label: _atom_sites_Cartn_transform.mat_21
alias.definition id: ['_atom_sites_Cartn_tran_matrix_21', '_atom_sites.Cartn_transf_matrix[2][1]']
definition.id: _atom_sites_Cartn_transform.mat_21
definition.update: 2021-07-21
description.text: Matrix used to transform fractional coordinates in the ATOM_SITE category to Cartesian coordinates. The axial alignments of this transformation are described in _atom_sites_Cartn_transform.axes. The 3x1 translation is defined in _atom_sites_Cartn_transform.vector. x' |11 12 13| x | 1 | ( y' )Cartesian = mat|21 22 23| * ( y )fractional + vec| 2 | z' |31 32 33| z | 3 | The default transformation matrix uses Rollet's axial assignments with cell vectors a,b,c aligned with orthogonal axes X,Y,Z so that c||Z and b in plane YZ.
method.expression: with c as cell _enumeration.default = -c.length_a*Sind(c.angle_beta)*Cosd(c.reciprocal_angle_gamma)
method.purpose: Definition
name.category id: atom_sites_Cartn_transform
name.object id: mat_21
type.container: Single
type.contents: Real
type.purpose: Measurand
type.source: Derived
units.code: angstroms
subclass of: ATOM SITES CARTN TRANSFORM
subclass of: Derived
subclass of: Measurand
subclass of: Real
subclass of: Single

atom sites Cartn transform.mat 21 su
type: Class
pref label: _atom_sites_Cartn_transform.mat_21_su
definition.id: _atom_sites_Cartn_transform.mat_21_su
definition.update: 2023-07-01
description.text: Standard uncertainty of _atom_sites_Cartn_transform.mat_21.
name.category id: atom_sites_Cartn_transform
name.linked item id: _atom_sites_Cartn_transform.mat_21
name.object id: mat_21_su
type.container: Single
type.contents: Real
type.purpose: SU
type.source: Related
units.code: angstroms
subclass of: ATOM SITES CARTN TRANSFORM
subclass of: Real
subclass of: Related
subclass of: SU
subclass of: Single

atom sites Cartn transform.mat 22
type: Class
pref label: _atom_sites_Cartn_transform.mat_22
alias.definition id: ['_atom_sites_Cartn_tran_matrix_22', '_atom_sites.Cartn_transf_matrix[2][2]']
definition.id: _atom_sites_Cartn_transform.mat_22
definition.update: 2021-07-21
description.text: Matrix used to transform fractional coordinates in the ATOM_SITE category to Cartesian coordinates. The axial alignments of this transformation are described in _atom_sites_Cartn_transform.axes. The 3x1 translation is defined in _atom_sites_Cartn_transform.vector. x' |11 12 13| x | 1 | ( y' )Cartesian = mat|21 22 23| * ( y )fractional + vec| 2 | z' |31 32 33| z | 3 | The default transformation matrix uses Rollet's axial assignments with cell vectors a,b,c aligned with orthogonal axes X,Y,Z so that c||Z and b in plane YZ.
method.expression: With c as cell _enumeration.default = c.length_b * Sind(c.angle_alpha)
method.purpose: Definition
name.category id: atom_sites_Cartn_transform
name.object id: mat_22
type.container: Single
type.contents: Real
type.purpose: Measurand
type.source: Derived
units.code: angstroms
subclass of: ATOM SITES CARTN TRANSFORM
subclass of: Derived
subclass of: Measurand
subclass of: Real
subclass of: Single

atom sites Cartn transform.mat 22 su
type: Class
pref label: _atom_sites_Cartn_transform.mat_22_su
definition.id: _atom_sites_Cartn_transform.mat_22_su
definition.update: 2023-07-01
description.text: Standard uncertainty of _atom_sites_Cartn_transform.mat_22.
name.category id: atom_sites_Cartn_transform
name.linked item id: _atom_sites_Cartn_transform.mat_22
name.object id: mat_22_su
type.container: Single
type.contents: Real
type.purpose: SU
type.source: Related
units.code: angstroms
subclass of: ATOM SITES CARTN TRANSFORM
subclass of: Real
subclass of: Related
subclass of: SU
subclass of: Single

atom sites Cartn transform.mat 23
type: Class
pref label: _atom_sites_Cartn_transform.mat_23
alias.definition id: ['_atom_sites_Cartn_tran_matrix_23', '_atom_sites.Cartn_transf_matrix[2][3]']
definition.id: _atom_sites_Cartn_transform.mat_23
definition.update: 2021-07-21
description.text: Matrix used to transform fractional coordinates in the ATOM_SITE category to Cartesian coordinates. The axial alignments of this transformation are described in _atom_sites_Cartn_transform.axes. The 3x1 translation is defined in _atom_sites_Cartn_transform.vector. x' |11 12 13| x | 1 | ( y' )Cartesian = mat|21 22 23| * ( y )fractional + vec| 2 | z' |31 32 33| z | 3 | The default transformation matrix uses Rollet's axial assignments with cell vectors a,b,c aligned with orthogonal axes X,Y,Z so that c||Z and b in plane YZ.
method.expression: _enumeration.default = 0.
method.purpose: Definition
name.category id: atom_sites_Cartn_transform
name.object id: mat_23
type.container: Single
type.contents: Real
type.purpose: Measurand
type.source: Derived
units.code: angstroms
subclass of: ATOM SITES CARTN TRANSFORM
subclass of: Derived
subclass of: Measurand
subclass of: Real
subclass of: Single

atom sites Cartn transform.mat 23 su
type: Class
pref label: _atom_sites_Cartn_transform.mat_23_su
definition.id: _atom_sites_Cartn_transform.mat_23_su
definition.update: 2023-07-01
description.text: Standard uncertainty of _atom_sites_Cartn_transform.mat_23.
name.category id: atom_sites_Cartn_transform
name.linked item id: _atom_sites_Cartn_transform.mat_23
name.object id: mat_23_su
type.container: Single
type.contents: Real
type.purpose: SU
type.source: Related
units.code: angstroms
subclass of: ATOM SITES CARTN TRANSFORM
subclass of: Real
subclass of: Related
subclass of: SU
subclass of: Single

atom sites Cartn transform.mat 31
type: Class
pref label: _atom_sites_Cartn_transform.mat_31
alias.definition id: ['_atom_sites_Cartn_tran_matrix_31', '_atom_sites.Cartn_transf_matrix[3][1]']
definition.id: _atom_sites_Cartn_transform.mat_31
definition.update: 2021-07-21
description.text: Matrix used to transform fractional coordinates in the ATOM_SITE category to Cartesian coordinates. The axial alignments of this transformation are described in _atom_sites_Cartn_transform.axes. The 3x1 translation is defined in _atom_sites_Cartn_transform.vector. x' |11 12 13| x | 1 | ( y' )Cartesian = mat|21 22 23| * ( y )fractional + vec| 2 | z' |31 32 33| z | 3 | The default transformation matrix uses Rollet's axial assignments with cell vectors a,b,c aligned with orthogonal axes X,Y,Z so that c||Z and b in plane YZ.
method.expression: With c as cell _enumeration.default = c.length_a * Cosd(c.angle_beta)
method.purpose: Definition
name.category id: atom_sites_Cartn_transform
name.object id: mat_31
type.container: Single
type.contents: Real
type.purpose: Measurand
type.source: Derived
units.code: angstroms
subclass of: ATOM SITES CARTN TRANSFORM
subclass of: Derived
subclass of: Measurand
subclass of: Real
subclass of: Single

atom sites Cartn transform.mat 31 su
type: Class
pref label: _atom_sites_Cartn_transform.mat_31_su
definition.id: _atom_sites_Cartn_transform.mat_31_su
definition.update: 2023-07-01
description.text: Standard uncertainty of _atom_sites_Cartn_transform.mat_31.
name.category id: atom_sites_Cartn_transform
name.linked item id: _atom_sites_Cartn_transform.mat_31
name.object id: mat_31_su
type.container: Single
type.contents: Real
type.purpose: SU
type.source: Related
units.code: angstroms
subclass of: ATOM SITES CARTN TRANSFORM
subclass of: Real
subclass of: Related
subclass of: SU
subclass of: Single

atom sites Cartn transform.mat 32
type: Class
pref label: _atom_sites_Cartn_transform.mat_32
alias.definition id: ['_atom_sites_Cartn_tran_matrix_32', '_atom_sites.Cartn_transf_matrix[3][2]']
definition.id: _atom_sites_Cartn_transform.mat_32
definition.update: 2021-07-21
description.text: Matrix used to transform fractional coordinates in the ATOM_SITE category to Cartesian coordinates. The axial alignments of this transformation are described in _atom_sites_Cartn_transform.axes. The 3x1 translation is defined in _atom_sites_Cartn_transform.vector. x' |11 12 13| x | 1 | ( y' )Cartesian = mat|21 22 23| * ( y )fractional + vec| 2 | z' |31 32 33| z | 3 | The default transformation matrix uses Rollet's axial assignments with cell vectors a,b,c aligned with orthogonal axes X,Y,Z so that c||Z and b in plane YZ.
method.expression: With c as cell _enumeration.default = c.length_b * Cosd(c.angle_alpha)
method.purpose: Definition
name.category id: atom_sites_Cartn_transform
name.object id: mat_32
type.container: Single
type.contents: Real
type.purpose: Measurand
type.source: Derived
units.code: angstroms
subclass of: ATOM SITES CARTN TRANSFORM
subclass of: Derived
subclass of: Measurand
subclass of: Real
subclass of: Single

atom sites Cartn transform.mat 32 su
type: Class
pref label: _atom_sites_Cartn_transform.mat_32_su
definition.id: _atom_sites_Cartn_transform.mat_32_su
definition.update: 2023-07-01
description.text: Standard uncertainty of _atom_sites_Cartn_transform.mat_32.
name.category id: atom_sites_Cartn_transform
name.linked item id: _atom_sites_Cartn_transform.mat_32
name.object id: mat_32_su
type.container: Single
type.contents: Real
type.purpose: SU
type.source: Related
units.code: angstroms
subclass of: ATOM SITES CARTN TRANSFORM
subclass of: Real
subclass of: Related
subclass of: SU
subclass of: Single

atom sites Cartn transform.mat 33
type: Class
pref label: _atom_sites_Cartn_transform.mat_33
alias.definition id: ['_atom_sites_Cartn_tran_matrix_33', '_atom_sites.Cartn_transf_matrix[3][3]']
definition.id: _atom_sites_Cartn_transform.mat_33
definition.update: 2021-07-21
description.text: Matrix used to transform fractional coordinates in the ATOM_SITE category to Cartesian coordinates. The axial alignments of this transformation are described in _atom_sites_Cartn_transform.axes. The 3x1 translation is defined in _atom_sites_Cartn_transform.vector. x' |11 12 13| x | 1 | ( y' )Cartesian = mat|21 22 23| * ( y )fractional + vec| 2 | z' |31 32 33| z | 3 | The default transformation matrix uses Rollet's axial assignments with cell vectors a,b,c aligned with orthogonal axes X,Y,Z so that c||Z and b in plane YZ.
method.expression: _enumeration.default = _cell.length_c
method.purpose: Definition
name.category id: atom_sites_Cartn_transform
name.object id: mat_33
type.container: Single
type.contents: Real
type.purpose: Measurand
type.source: Derived
units.code: angstroms
subclass of: ATOM SITES CARTN TRANSFORM
subclass of: Derived
subclass of: Measurand
subclass of: Real
subclass of: Single

atom sites Cartn transform.mat 33 su
type: Class
pref label: _atom_sites_Cartn_transform.mat_33_su
definition.id: _atom_sites_Cartn_transform.mat_33_su
definition.update: 2023-07-01
description.text: Standard uncertainty of _atom_sites_Cartn_transform.mat_33.
name.category id: atom_sites_Cartn_transform
name.linked item id: _atom_sites_Cartn_transform.mat_33
name.object id: mat_33_su
type.container: Single
type.contents: Real
type.purpose: SU
type.source: Related
units.code: angstroms
subclass of: ATOM SITES CARTN TRANSFORM
subclass of: Real
subclass of: Related
subclass of: SU
subclass of: Single

atom sites Cartn transform.matrix
type: Class
pref label: _atom_sites_Cartn_transform.matrix
definition.id: _atom_sites_Cartn_transform.matrix
definition.update: 2021-07-07
description.text: Matrix used to transform fractional coordinates in the ATOM_SITE category to Cartesian coordinates. The axial alignments of this transformation are described in _atom_sites_Cartn_transform.axes. The 3 x 1 translation is defined in _atom_sites_Cartn_transform.vector. x' |11 12 13| x | 1 | ( y' ) Cartesian = |21 22 23| * ( y ) fractional + v| 2 | z' |31 32 33| z | 3 | The default transformation matrix uses Rollet's axial assignments with cell vectors a,b,c aligned with orthogonal axes X,Y,Z so that c||Z and b in plane YZ.
method.expression: With a as atom_sites_Cartn_transform _atom_sites_Cartn_transform.matrix = [[a.mat_11, a.mat_12, a.mat_13], [a.mat_21, a.mat_22, a.mat_23], [a.mat_31, a.mat_32, a.mat_33]]
method.purpose: Evaluation
name.category id: atom_sites_Cartn_transform
name.object id: matrix
type.container: Matrix
type.contents: Real
type.dimension: [3,3]
type.purpose: Measurand
type.source: Derived
units.code: angstroms
subclass of: ATOM SITES CARTN TRANSFORM
subclass of: Derived
subclass of: Matrix
subclass of: Measurand
subclass of: Real

atom sites Cartn transform.matrix su
type: Class
pref label: _atom_sites_Cartn_transform.matrix_su
definition.id: _atom_sites_Cartn_transform.matrix_su
definition.update: 2023-07-01
description.text: Standard uncertainty of _atom_sites_Cartn_transform.matrix.
name.category id: atom_sites_Cartn_transform
name.linked item id: _atom_sites_Cartn_transform.matrix
name.object id: matrix_su
type.container: Matrix
type.contents: Real
type.dimension: [3,3]
type.purpose: SU
type.source: Related
units.code: angstroms
subclass of: ATOM SITES CARTN TRANSFORM
subclass of: Matrix
subclass of: Real
subclass of: Related
subclass of: SU

atom sites Cartn transform.vec 1
type: Class
pref label: _atom_sites_Cartn_transform.vec_1
alias.definition id: ['_atom_sites_Cartn_tran_vector_1', '_atom_sites.Cartn_transf_vector[1]']
definition.id: _atom_sites_Cartn_transform.vec_1
definition.update: 2021-07-21
description.text: The 3x1 translation that is used with _atom_sites_cartn_transform.matrix to transform fractional coordinates in the ATOM_SITE category to Cartesian coordinates. The axial alignments of this transformation are described in _atom_sites_Cartn_transform.axes.
name.category id: atom_sites_Cartn_transform
name.object id: vec_1
type.container: Single
type.contents: Real
type.purpose: Measurand
type.source: Derived
units.code: angstroms
subclass of: ATOM SITES CARTN TRANSFORM
subclass of: Derived
subclass of: Measurand
subclass of: Real
subclass of: Single

atom sites Cartn transform.vec 1 su
type: Class
pref label: _atom_sites_Cartn_transform.vec_1_su
definition.id: _atom_sites_Cartn_transform.vec_1_su
definition.update: 2023-07-01
description.text: Standard uncertainty of _atom_sites_Cartn_transform.vec_1.
name.category id: atom_sites_Cartn_transform
name.linked item id: _atom_sites_Cartn_transform.vec_1
name.object id: vec_1_su
type.container: Single
type.contents: Real
type.purpose: SU
type.source: Related
units.code: angstroms
subclass of: ATOM SITES CARTN TRANSFORM
subclass of: Real
subclass of: Related
subclass of: SU
subclass of: Single

atom sites Cartn transform.vec 2
type: Class
pref label: _atom_sites_Cartn_transform.vec_2
alias.definition id: ['_atom_sites_Cartn_tran_vector_2', '_atom_sites.Cartn_transf_vector[2]']
definition.id: _atom_sites_Cartn_transform.vec_2
definition.update: 2021-07-21
description.text: The 3x1 translation that is used with _atom_sites_cartn_transform.matrix to transform fractional coordinates in the ATOM_SITE category to Cartesian coordinates. The axial alignments of this transformation are described in _atom_sites_Cartn_transform.axes.
name.category id: atom_sites_Cartn_transform
name.object id: vec_2
type.container: Single
type.contents: Real
type.purpose: Measurand
type.source: Derived
units.code: angstroms
subclass of: ATOM SITES CARTN TRANSFORM
subclass of: Derived
subclass of: Measurand
subclass of: Real
subclass of: Single

atom sites Cartn transform.vec 2 su
type: Class
pref label: _atom_sites_Cartn_transform.vec_2_su
definition.id: _atom_sites_Cartn_transform.vec_2_su
definition.update: 2023-07-01
description.text: Standard uncertainty of _atom_sites_Cartn_transform.vec_2.
name.category id: atom_sites_Cartn_transform
name.linked item id: _atom_sites_Cartn_transform.vec_2
name.object id: vec_2_su
type.container: Single
type.contents: Real
type.purpose: SU
type.source: Related
units.code: angstroms
subclass of: ATOM SITES CARTN TRANSFORM
subclass of: Real
subclass of: Related
subclass of: SU
subclass of: Single

atom sites Cartn transform.vec 3
type: Class
pref label: _atom_sites_Cartn_transform.vec_3
alias.definition id: ['_atom_sites_Cartn_tran_vector_3', '_atom_sites.Cartn_transf_vector[3]']
definition.id: _atom_sites_Cartn_transform.vec_3
definition.update: 2021-07-21
description.text: The 3x1 translation that is used with _atom_sites_cartn_transform.matrix to transform fractional coordinates in the ATOM_SITE category to Cartesian coordinates. The axial alignments of this transformation are described in _atom_sites_Cartn_transform.axes.
name.category id: atom_sites_Cartn_transform
name.object id: vec_3
type.container: Single
type.contents: Real
type.purpose: Measurand
type.source: Derived
units.code: angstroms
subclass of: ATOM SITES CARTN TRANSFORM
subclass of: Derived
subclass of: Measurand
subclass of: Real
subclass of: Single

atom sites Cartn transform.vec 3 su
type: Class
pref label: _atom_sites_Cartn_transform.vec_3_su
definition.id: _atom_sites_Cartn_transform.vec_3_su
definition.update: 2023-07-01
description.text: Standard uncertainty of _atom_sites_Cartn_transform.vec_3.
name.category id: atom_sites_Cartn_transform
name.linked item id: _atom_sites_Cartn_transform.vec_3
name.object id: vec_3_su
type.container: Single
type.contents: Real
type.purpose: SU
type.source: Related
units.code: angstroms
subclass of: ATOM SITES CARTN TRANSFORM
subclass of: Real
subclass of: Related
subclass of: SU
subclass of: Single

atom sites Cartn transform.vector
type: Class
pref label: _atom_sites_Cartn_transform.vector
definition.id: _atom_sites_Cartn_transform.vector
definition.update: 2021-07-07
description.text: The 3x1 translation is used with _atom_sites_Cartn_transform.matrix used to transform fractional coordinates to Cartesian coordinates. The axial alignments of this transformation are described in _atom_sites_Cartn_transform.axes.
method.expression: With t as atom_sites_Cartn_transform _atom_sites_Cartn_transform.vector = [ t.vec_1, t.vec_2, t.vec_3 ]
method.purpose: Evaluation
name.category id: atom_sites_Cartn_transform
name.object id: vector
type.container: Matrix
type.contents: Real
type.dimension: [3]
type.purpose: Measurand
type.source: Derived
units.code: angstroms
subclass of: ATOM SITES CARTN TRANSFORM
subclass of: Derived
subclass of: Matrix
subclass of: Measurand
subclass of: Real

atom sites Cartn transform.vector su
type: Class
pref label: _atom_sites_Cartn_transform.vector_su
definition.id: _atom_sites_Cartn_transform.vector_su
definition.update: 2023-07-01
description.text: Standard uncertainty of _atom_sites_Cartn_transform.vector.
name.category id: atom_sites_Cartn_transform
name.linked item id: _atom_sites_Cartn_transform.vector
name.object id: vector_su
type.container: Matrix
type.contents: Real
type.dimension: [3]
type.purpose: SU
type.source: Related
units.code: angstroms
subclass of: ATOM SITES CARTN TRANSFORM
subclass of: Matrix
subclass of: Real
subclass of: Related
subclass of: SU

atom sites fract transform.axes
type: Class
pref label: _atom_sites_fract_transform.axes
alias.definition id: ['_atom_sites_fract_transform_axes', '_atom_sites.fract_transform_axes']
definition.id: _atom_sites_fract_transform.axes
definition.update: 2012-12-11
description.text: Description of the relative alignment of the crystal cell axes to the Cartesian orthogonal axes as applied in the transformation matrix _atom_sites_fract_transform.matrix.
description example.case: a parallel to x; b in the plane of x & y
name.category id: atom_sites_fract_transform
name.object id: axes
type.container: Single
type.contents: Text
type.purpose: Describe
type.source: Recorded
subclass of: ATOM SITES FRACT TRANSFORM
subclass of: Describe
subclass of: Recorded
subclass of: Single
subclass of: Text

atom sites fract transform.mat 11
type: Class
pref label: _atom_sites_fract_transform.mat_11
alias.definition id: ['_atom_sites_fract_tran_matrix_11', '_atom_sites.fract_transf_matrix[1][1]']
definition.id: _atom_sites_fract_transform.mat_11
definition.update: 2021-07-21
description.text: Matrix used to transform Cartesian coordinates in the ATOM_SITE category to fractional coordinates. The axial alignments of this transformation are described in _atom_sites_fract_transform.axes. The 3x1 translation is defined in _atom_sites_fract_transform.vector. x' |11 12 13| x | 1 | ( y' )fractional = mat|21 22 23| * ( y )Cartesian + vec| 2 | z' |31 32 33| z | 3 | The default transformation matrix uses Rollet's axial assignments with cell vectors a,b,c aligned with orthogonal axes X,Y,Z so that c||Z and b in plane YZ.
name.category id: atom_sites_fract_transform
name.object id: mat_11
type.container: Single
type.contents: Real
type.purpose: Measurand
type.source: Derived
units.code: reciprocal_angstroms
subclass of: ATOM SITES FRACT TRANSFORM
subclass of: Derived
subclass of: Measurand
subclass of: Real
subclass of: Single

atom sites fract transform.mat 11 su
type: Class
pref label: _atom_sites_fract_transform.mat_11_su
definition.id: _atom_sites_fract_transform.mat_11_su
definition.update: 2023-07-01
description.text: Standard uncertainty of _atom_sites_fract_transform.mat_11.
name.category id: atom_sites_fract_transform
name.linked item id: _atom_sites_fract_transform.mat_11
name.object id: mat_11_su
type.container: Single
type.contents: Real
type.purpose: SU
type.source: Related
units.code: reciprocal_angstroms
subclass of: ATOM SITES FRACT TRANSFORM
subclass of: Real
subclass of: Related
subclass of: SU
subclass of: Single

atom sites fract transform.mat 12
type: Class
pref label: _atom_sites_fract_transform.mat_12
alias.definition id: ['_atom_sites_fract_tran_matrix_12', '_atom_sites.fract_transf_matrix[1][2]']
definition.id: _atom_sites_fract_transform.mat_12
definition.update: 2021-07-21
description.text: Matrix used to transform Cartesian coordinates in the ATOM_SITE category to fractional coordinates. The axial alignments of this transformation are described in _atom_sites_fract_transform.axes. The 3x1 translation is defined in _atom_sites_fract_transform.vector. x' |11 12 13| x | 1 | ( y' )fractional = mat|21 22 23| * ( y )Cartesian + vec| 2 | z' |31 32 33| z | 3 | The default transformation matrix uses Rollet's axial assignments with cell vectors a,b,c aligned with orthogonal axes X,Y,Z so that c||Z and b in plane YZ.
name.category id: atom_sites_fract_transform
name.object id: mat_12
type.container: Single
type.contents: Real
type.purpose: Measurand
type.source: Derived
units.code: reciprocal_angstroms
subclass of: ATOM SITES FRACT TRANSFORM
subclass of: Derived
subclass of: Measurand
subclass of: Real
subclass of: Single

atom sites fract transform.mat 12 su
type: Class
pref label: _atom_sites_fract_transform.mat_12_su
definition.id: _atom_sites_fract_transform.mat_12_su
definition.update: 2023-07-01
description.text: Standard uncertainty of _atom_sites_fract_transform.mat_12.
name.category id: atom_sites_fract_transform
name.linked item id: _atom_sites_fract_transform.mat_12
name.object id: mat_12_su
type.container: Single
type.contents: Real
type.purpose: SU
type.source: Related
units.code: reciprocal_angstroms
subclass of: ATOM SITES FRACT TRANSFORM
subclass of: Real
subclass of: Related
subclass of: SU
subclass of: Single

atom sites fract transform.mat 13
type: Class
pref label: _atom_sites_fract_transform.mat_13
alias.definition id: ['_atom_sites_fract_tran_matrix_13', '_atom_sites.fract_transf_matrix[1][3]']
definition.id: _atom_sites_fract_transform.mat_13
definition.update: 2021-07-21
description.text: Matrix used to transform Cartesian coordinates in the ATOM_SITE category to fractional coordinates. The axial alignments of this transformation are described in _atom_sites_fract_transform.axes. The 3x1 translation is defined in _atom_sites_fract_transform.vector. x' |11 12 13| x | 1 | ( y' )fractional = mat|21 22 23| * ( y )Cartesian + vec| 2 | z' |31 32 33| z | 3 | The default transformation matrix uses Rollet's axial assignments with cell vectors a,b,c aligned with orthogonal axes X,Y,Z so that c||Z and b in plane YZ.
name.category id: atom_sites_fract_transform
name.object id: mat_13
type.container: Single
type.contents: Real
type.purpose: Measurand
type.source: Derived
units.code: reciprocal_angstroms
subclass of: ATOM SITES FRACT TRANSFORM
subclass of: Derived
subclass of: Measurand
subclass of: Real
subclass of: Single

atom sites fract transform.mat 13 su
type: Class
pref label: _atom_sites_fract_transform.mat_13_su
definition.id: _atom_sites_fract_transform.mat_13_su
definition.update: 2023-07-01
description.text: Standard uncertainty of _atom_sites_fract_transform.mat_13.
name.category id: atom_sites_fract_transform
name.linked item id: _atom_sites_fract_transform.mat_13
name.object id: mat_13_su
type.container: Single
type.contents: Real
type.purpose: SU
type.source: Related
units.code: reciprocal_angstroms
subclass of: ATOM SITES FRACT TRANSFORM
subclass of: Real
subclass of: Related
subclass of: SU
subclass of: Single

atom sites fract transform.mat 21
type: Class
pref label: _atom_sites_fract_transform.mat_21
alias.definition id: ['_atom_sites_fract_tran_matrix_21', '_atom_sites.fract_transf_matrix[2][1]']
definition.id: _atom_sites_fract_transform.mat_21
definition.update: 2021-07-21
description.text: Matrix used to transform Cartesian coordinates in the ATOM_SITE category to fractional coordinates. The axial alignments of this transformation are described in _atom_sites_fract_transform.axes. The 3x1 translation is defined in _atom_sites_fract_transform.vector. x' |11 12 13| x | 1 | ( y' )fractional = mat|21 22 23| * ( y )Cartesian + vec| 2 | z' |31 32 33| z | 3 | The default transformation matrix uses Rollet's axial assignments with cell vectors a,b,c aligned with orthogonal axes X,Y,Z so that c||Z and b in plane YZ.
name.category id: atom_sites_fract_transform
name.object id: mat_21
type.container: Single
type.contents: Real
type.purpose: Measurand
type.source: Derived
units.code: reciprocal_angstroms
subclass of: ATOM SITES FRACT TRANSFORM
subclass of: Derived
subclass of: Measurand
subclass of: Real
subclass of: Single

atom sites fract transform.mat 21 su
type: Class
pref label: _atom_sites_fract_transform.mat_21_su
definition.id: _atom_sites_fract_transform.mat_21_su
definition.update: 2023-07-01
description.text: Standard uncertainty of _atom_sites_fract_transform.mat_21.
name.category id: atom_sites_fract_transform
name.linked item id: _atom_sites_fract_transform.mat_21
name.object id: mat_21_su
type.container: Single
type.contents: Real
type.purpose: SU
type.source: Related
units.code: reciprocal_angstroms
subclass of: ATOM SITES FRACT TRANSFORM
subclass of: Real
subclass of: Related
subclass of: SU
subclass of: Single

atom sites fract transform.mat 22
type: Class
pref label: _atom_sites_fract_transform.mat_22
alias.definition id: ['_atom_sites_fract_tran_matrix_22', '_atom_sites.fract_transf_matrix[2][2]']
definition.id: _atom_sites_fract_transform.mat_22
definition.update: 2021-07-21
description.text: Matrix used to transform Cartesian coordinates in the ATOM_SITE category to fractional coordinates. The axial alignments of this transformation are described in _atom_sites_fract_transform.axes. The 3x1 translation is defined in _atom_sites_fract_transform.vector. x' |11 12 13| x | 1 | ( y' )fractional = mat|21 22 23| * ( y )Cartesian + vec| 2 | z' |31 32 33| z | 3 | The default transformation matrix uses Rollet's axial assignments with cell vectors a,b,c aligned with orthogonal axes X,Y,Z so that c||Z and b in plane YZ.
name.category id: atom_sites_fract_transform
name.object id: mat_22
type.container: Single
type.contents: Real
type.purpose: Measurand
type.source: Derived
units.code: reciprocal_angstroms
subclass of: ATOM SITES FRACT TRANSFORM
subclass of: Derived
subclass of: Measurand
subclass of: Real
subclass of: Single

atom sites fract transform.mat 22 su
type: Class
pref label: _atom_sites_fract_transform.mat_22_su
definition.id: _atom_sites_fract_transform.mat_22_su
definition.update: 2023-07-01
description.text: Standard uncertainty of _atom_sites_fract_transform.mat_22.
name.category id: atom_sites_fract_transform
name.linked item id: _atom_sites_fract_transform.mat_22
name.object id: mat_22_su
type.container: Single
type.contents: Real
type.purpose: SU
type.source: Related
units.code: reciprocal_angstroms
subclass of: ATOM SITES FRACT TRANSFORM
subclass of: Real
subclass of: Related
subclass of: SU
subclass of: Single

atom sites fract transform.mat 23
type: Class
pref label: _atom_sites_fract_transform.mat_23
alias.definition id: ['_atom_sites_fract_tran_matrix_23', '_atom_sites.fract_transf_matrix[2][3]']
definition.id: _atom_sites_fract_transform.mat_23
definition.update: 2021-07-21
description.text: Matrix used to transform Cartesian coordinates in the ATOM_SITE category to fractional coordinates. The axial alignments of this transformation are described in _atom_sites_fract_transform.axes. The 3x1 translation is defined in _atom_sites_fract_transform.vector. x' |11 12 13| x | 1 | ( y' )fractional = mat|21 22 23| * ( y )Cartesian + vec| 2 | z' |31 32 33| z | 3 | The default transformation matrix uses Rollet's axial assignments with cell vectors a,b,c aligned with orthogonal axes X,Y,Z so that c||Z and b in plane YZ.
name.category id: atom_sites_fract_transform
name.object id: mat_23
type.container: Single
type.contents: Real
type.purpose: Measurand
type.source: Derived
units.code: reciprocal_angstroms
subclass of: ATOM SITES FRACT TRANSFORM
subclass of: Derived
subclass of: Measurand
subclass of: Real
subclass of: Single

atom sites fract transform.mat 23 su
type: Class
pref label: _atom_sites_fract_transform.mat_23_su
definition.id: _atom_sites_fract_transform.mat_23_su
definition.update: 2023-07-01
description.text: Standard uncertainty of _atom_sites_fract_transform.mat_23.
name.category id: atom_sites_fract_transform
name.linked item id: _atom_sites_fract_transform.mat_23
name.object id: mat_23_su
type.container: Single
type.contents: Real
type.purpose: SU
type.source: Related
units.code: reciprocal_angstroms
subclass of: ATOM SITES FRACT TRANSFORM
subclass of: Real
subclass of: Related
subclass of: SU
subclass of: Single

atom sites fract transform.mat 31
type: Class
pref label: _atom_sites_fract_transform.mat_31
alias.definition id: ['_atom_sites_fract_tran_matrix_31', '_atom_sites.fract_transf_matrix[3][1]']
definition.id: _atom_sites_fract_transform.mat_31
definition.update: 2021-07-21
description.text: Matrix used to transform Cartesian coordinates in the ATOM_SITE category to fractional coordinates. The axial alignments of this transformation are described in _atom_sites_fract_transform.axes. The 3x1 translation is defined in _atom_sites_fract_transform.vector. x' |11 12 13| x | 1 | ( y' )fractional = mat|21 22 23| * ( y )Cartesian + vec| 2 | z' |31 32 33| z | 3 | The default transformation matrix uses Rollet's axial assignments with cell vectors a,b,c aligned with orthogonal axes X,Y,Z so that c||Z and b in plane YZ.
name.category id: atom_sites_fract_transform
name.object id: mat_31
type.container: Single
type.contents: Real
type.purpose: Measurand
type.source: Derived
units.code: reciprocal_angstroms
subclass of: ATOM SITES FRACT TRANSFORM
subclass of: Derived
subclass of: Measurand
subclass of: Real
subclass of: Single

atom sites fract transform.mat 31 su
type: Class
pref label: _atom_sites_fract_transform.mat_31_su
definition.id: _atom_sites_fract_transform.mat_31_su
definition.update: 2023-07-01
description.text: Standard uncertainty of _atom_sites_fract_transform.mat_31.
name.category id: atom_sites_fract_transform
name.linked item id: _atom_sites_fract_transform.mat_31
name.object id: mat_31_su
type.container: Single
type.contents: Real
type.purpose: SU
type.source: Related
units.code: reciprocal_angstroms
subclass of: ATOM SITES FRACT TRANSFORM
subclass of: Real
subclass of: Related
subclass of: SU
subclass of: Single

atom sites fract transform.mat 32
type: Class
pref label: _atom_sites_fract_transform.mat_32
alias.definition id: ['_atom_sites_fract_tran_matrix_32', '_atom_sites.fract_transf_matrix[3][2]']
definition.id: _atom_sites_fract_transform.mat_32
definition.update: 2021-07-21
description.text: Matrix used to transform Cartesian coordinates in the ATOM_SITE category to fractional coordinates. The axial alignments of this transformation are described in _atom_sites_fract_transform.axes. The 3x1 translation is defined in _atom_sites_fract_transform.vector. x' |11 12 13| x | 1 | ( y' )fractional = mat|21 22 23| * ( y )Cartesian + vec| 2 | z' |31 32 33| z | 3 | The default transformation matrix uses Rollet's axial assignments with cell vectors a,b,c aligned with orthogonal axes X,Y,Z so that c||Z and b in plane YZ.
name.category id: atom_sites_fract_transform
name.object id: mat_32
type.container: Single
type.contents: Real
type.purpose: Measurand
type.source: Derived
units.code: reciprocal_angstroms
subclass of: ATOM SITES FRACT TRANSFORM
subclass of: Derived
subclass of: Measurand
subclass of: Real
subclass of: Single

atom sites fract transform.mat 32 su
type: Class
pref label: _atom_sites_fract_transform.mat_32_su
definition.id: _atom_sites_fract_transform.mat_32_su
definition.update: 2023-07-01
description.text: Standard uncertainty of _atom_sites_fract_transform.mat_32.
name.category id: atom_sites_fract_transform
name.linked item id: _atom_sites_fract_transform.mat_32
name.object id: mat_32_su
type.container: Single
type.contents: Real
type.purpose: SU
type.source: Related
units.code: reciprocal_angstroms
subclass of: ATOM SITES FRACT TRANSFORM
subclass of: Real
subclass of: Related
subclass of: SU
subclass of: Single

atom sites fract transform.mat 33
type: Class
pref label: _atom_sites_fract_transform.mat_33
alias.definition id: ['_atom_sites_fract_tran_matrix_33', '_atom_sites.fract_transf_matrix[3][3]']
definition.id: _atom_sites_fract_transform.mat_33
definition.update: 2021-07-21
description.text: Matrix used to transform Cartesian coordinates in the ATOM_SITE category to fractional coordinates. The axial alignments of this transformation are described in _atom_sites_fract_transform.axes. The 3x1 translation is defined in _atom_sites_fract_transform.vector. x' |11 12 13| x | 1 | ( y' )fractional = mat|21 22 23| * ( y )Cartesian + vec| 2 | z' |31 32 33| z | 3 | The default transformation matrix uses Rollet's axial assignments with cell vectors a,b,c aligned with orthogonal axes X,Y,Z so that c||Z and b in plane YZ.
name.category id: atom_sites_fract_transform
name.object id: mat_33
type.container: Single
type.contents: Real
type.purpose: Measurand
type.source: Derived
units.code: reciprocal_angstroms
subclass of: ATOM SITES FRACT TRANSFORM
subclass of: Derived
subclass of: Measurand
subclass of: Real
subclass of: Single

atom sites fract transform.mat 33 su
type: Class
pref label: _atom_sites_fract_transform.mat_33_su
definition.id: _atom_sites_fract_transform.mat_33_su
definition.update: 2023-07-01
description.text: Standard uncertainty of _atom_sites_fract_transform.mat_33.
name.category id: atom_sites_fract_transform
name.linked item id: _atom_sites_fract_transform.mat_33
name.object id: mat_33_su
type.container: Single
type.contents: Real
type.purpose: SU
type.source: Related
units.code: reciprocal_angstroms
subclass of: ATOM SITES FRACT TRANSFORM
subclass of: Real
subclass of: Related
subclass of: SU
subclass of: Single

atom sites fract transform.matrix
type: Class
pref label: _atom_sites_fract_transform.matrix
definition.id: _atom_sites_fract_transform.matrix
definition.update: 2021-07-21
description.text: Matrix used to transform Cartesian coordinates in the ATOM_SITE category to fractional coordinates. The axial alignments of this transformation are described in _atom_sites_fract_transform.axes. The 3 x 1 translation is defined in _atom_sites_fract_transform.vector. x' |11 12 13| x | 1 | ( y' )fractional = mat |21 22 23| * ( y ) Cartesian + vec| 2 | z' |31 32 33| z | 3 | The default transformation matrix uses Rollet's axial assignments with cell vectors a,b,c aligned with orthogonal axes X,Y,Z so that c||Z and b in plane YZ.
method.expression: With a as atom_sites_fract_transform _atom_sites_fract_transform.matrix = [[a.mat_11, a.mat_12, a.mat_13], [a.mat_21, a.mat_22, a.mat_23], [a.mat_31, a.mat_32, a.mat_33]]
method.purpose: Evaluation
name.category id: atom_sites_fract_transform
name.object id: matrix
type.container: Matrix
type.contents: Real
type.dimension: [3,3]
type.purpose: Measurand
type.source: Derived
units.code: reciprocal_angstroms
subclass of: ATOM SITES FRACT TRANSFORM
subclass of: Derived
subclass of: Matrix
subclass of: Measurand
subclass of: Real

atom sites fract transform.matrix su
type: Class
pref label: _atom_sites_fract_transform.matrix_su
definition.id: _atom_sites_fract_transform.matrix_su
definition.update: 2023-07-01
description.text: Standard uncertainty of _atom_sites_fract_transform.matrix.
name.category id: atom_sites_fract_transform
name.linked item id: _atom_sites_fract_transform.matrix
name.object id: matrix_su
type.container: Matrix
type.contents: Real
type.dimension: [3,3]
type.purpose: SU
type.source: Related
units.code: reciprocal_angstroms
subclass of: ATOM SITES FRACT TRANSFORM
subclass of: Matrix
subclass of: Real
subclass of: Related
subclass of: SU

atom sites fract transform.vec 1
type: Class
pref label: _atom_sites_fract_transform.vec_1
alias.definition id: ['_atom_sites_fract_tran_vector_1', '_atom_sites.fract_transf_vector[1]']
definition.id: _atom_sites_fract_transform.vec_1
definition.update: 2021-07-21
description.text: The 3x1 translation that is used with _atom_sites_fract_transform.matrix to transform Cartesian coordinates in the ATOM_SITE category to fractional coordinates. The axial alignments of this transformation are described in _atom_sites_fract_transform.axes.
name.category id: atom_sites_fract_transform
name.object id: vec_1
type.container: Single
type.contents: Real
type.purpose: Measurand
type.source: Derived
units.code: none
subclass of: ATOM SITES FRACT TRANSFORM
subclass of: Derived
subclass of: Measurand
subclass of: Real
subclass of: Single

atom sites fract transform.vec 1 su
type: Class
pref label: _atom_sites_fract_transform.vec_1_su
definition.id: _atom_sites_fract_transform.vec_1_su
definition.update: 2023-07-01
description.text: Standard uncertainty of _atom_sites_fract_transform.vec_1.
name.category id: atom_sites_fract_transform
name.linked item id: _atom_sites_fract_transform.vec_1
name.object id: vec_1_su
type.container: Single
type.contents: Real
type.purpose: SU
type.source: Related
units.code: none
subclass of: ATOM SITES FRACT TRANSFORM
subclass of: Real
subclass of: Related
subclass of: SU
subclass of: Single

atom sites fract transform.vec 2
type: Class
pref label: _atom_sites_fract_transform.vec_2
alias.definition id: ['_atom_sites_fract_tran_vector_2', '_atom_sites.fract_transf_vector[2]']
definition.id: _atom_sites_fract_transform.vec_2
definition.update: 2021-07-21
description.text: The 3x1 translation that is used with _atom_sites_fract_transform.matrix to transform Cartesian coordinates in the ATOM_SITE category to fractional coordinates. The axial alignments of this transformation are described in _atom_sites_fract_transform.axes.
name.category id: atom_sites_fract_transform
name.object id: vec_2
type.container: Single
type.contents: Real
type.purpose: Measurand
type.source: Derived
units.code: none
subclass of: ATOM SITES FRACT TRANSFORM
subclass of: Derived
subclass of: Measurand
subclass of: Real
subclass of: Single

atom sites fract transform.vec 2 su
type: Class
pref label: _atom_sites_fract_transform.vec_2_su
definition.id: _atom_sites_fract_transform.vec_2_su
definition.update: 2023-07-01
description.text: Standard uncertainty of _atom_sites_fract_transform.vec_2.
name.category id: atom_sites_fract_transform
name.linked item id: _atom_sites_fract_transform.vec_2
name.object id: vec_2_su
type.container: Single
type.contents: Real
type.purpose: SU
type.source: Related
units.code: none
subclass of: ATOM SITES FRACT TRANSFORM
subclass of: Real
subclass of: Related
subclass of: SU
subclass of: Single

atom sites fract transform.vec 3
type: Class
pref label: _atom_sites_fract_transform.vec_3
alias.definition id: ['_atom_sites_fract_tran_vector_3', '_atom_sites.fract_transf_vector[3]']
definition.id: _atom_sites_fract_transform.vec_3
definition.update: 2021-07-21
description.text: The 3x1 translation that is used with _atom_sites_fract_transform.matrix to transform Cartesian coordinates in the ATOM_SITE category to fractional coordinates. The axial alignments of this transformation are described in _atom_sites_fract_transform.axes.
name.category id: atom_sites_fract_transform
name.object id: vec_3
type.container: Single
type.contents: Real
type.purpose: Measurand
type.source: Derived
units.code: none
subclass of: ATOM SITES FRACT TRANSFORM
subclass of: Derived
subclass of: Measurand
subclass of: Real
subclass of: Single

atom sites fract transform.vec 3 su
type: Class
pref label: _atom_sites_fract_transform.vec_3_su
definition.id: _atom_sites_fract_transform.vec_3_su
definition.update: 2023-07-01
description.text: Standard uncertainty of _atom_sites_fract_transform.vec_3.
name.category id: atom_sites_fract_transform
name.linked item id: _atom_sites_fract_transform.vec_3
name.object id: vec_3_su
type.container: Single
type.contents: Real
type.purpose: SU
type.source: Related
units.code: none
subclass of: ATOM SITES FRACT TRANSFORM
subclass of: Real
subclass of: Related
subclass of: SU
subclass of: Single

atom sites fract transform.vector
type: Class
pref label: _atom_sites_fract_transform.vector
definition.id: _atom_sites_fract_transform.vector
definition.update: 2021-03-01
description.text: The 3x1 translation is used with _atom_sites_fract_transform.matrix used to transform Cartesian coordinates to fractional coordinates. The axial alignments of this transformation are described in _atom_sites_fract_transform.axes.
method.expression: With t as atom_sites_fract_transform _atom_sites_fract_transform.vector = [ t.vec_1, t.vec_2, t.vec_3 ]
method.purpose: Evaluation
name.category id: atom_sites_fract_transform
name.object id: vector
type.container: Matrix
type.contents: Real
type.dimension: [3]
type.purpose: Measurand
type.source: Derived
units.code: none
subclass of: ATOM SITES FRACT TRANSFORM
subclass of: Derived
subclass of: Matrix
subclass of: Measurand
subclass of: Real

atom sites fract transform.vector su
type: Class
pref label: _atom_sites_fract_transform.vector_su
definition.id: _atom_sites_fract_transform.vector_su
definition.update: 2023-07-01
description.text: Standard uncertainty of _atom_sites_fract_transform.vector.
name.category id: atom_sites_fract_transform
name.linked item id: _atom_sites_fract_transform.vector
name.object id: vector_su
type.container: Matrix
type.contents: Real
type.dimension: [3]
type.purpose: SU
type.source: Related
units.code: none
subclass of: ATOM SITES FRACT TRANSFORM
subclass of: Matrix
subclass of: Real
subclass of: Related
subclass of: SU

atom type.analytical mass percent
type: Class
pref label: _atom_type.analytical_mass_percent
alias.definition id: ['_atom_type_analytical_mass_%', '_atom_type.analytical_mass_%']
definition.id: _atom_type.analytical_mass_percent
definition.update: 2013-04-11
description.text: Mass percentage of this atom type derived from chemical analysis.
enumeration.range: 0.0:100.0
name.category id: atom_type
name.object id: analytical_mass_percent
type.container: Single
type.contents: Real
type.purpose: Measurand
type.source: Derived
units.code: none
subclass of: ATOM TYPE
subclass of: Derived
subclass of: Measurand
subclass of: Real
subclass of: Single

atom type.analytical mass percent su
type: Class
pref label: _atom_type.analytical_mass_percent_su
definition.id: _atom_type.analytical_mass_percent_su
definition.update: 2023-07-01
description.text: Standard uncertainty of _atom_type.analytical_mass_percent.
name.category id: atom_type
name.linked item id: _atom_type.analytical_mass_percent
name.object id: analytical_mass_percent_su
type.container: Single
type.contents: Real
type.purpose: SU
type.source: Related
units.code: none
subclass of: ATOM TYPE
subclass of: Real
subclass of: Related
subclass of: SU
subclass of: Single

atom type.atomic mass
type: Class
pref label: _atom_type.atomic_mass
definition.id: _atom_type.atomic_mass
definition.update: 2012-11-20
description.text: Mass of this atom type.
enumeration.def index id: _atom_type.symbol
enumeration default.index: ['H', 'D', 'H1-', 'He', 'Li', 'Li1+', 'Be', 'Be2+', 'B', 'C', 'N', 'O', 'O1-', 'F', 'F1-', 'Ne', 'Na', 'Na1+', 'Mg', 'Mg2+', 'Al', 'Al3+', 'Si', 'Si4+', 'P', 'S', 'Cl', 'Cl1-', 'Ar', 'K', 'K1+', 'Ca', 'Ca2+', 'Sc', 'Sc3+', 'Ti', 'Ti2+', 'Ti3+', 'Ti4+', 'V', 'V2+', 'V3+', 'V5+', 'Cr', 'Cr2+', 'Cr3+', 'Mn', 'Mn2+', 'Mn3+', 'Mn4+', 'Fe', 'Fe2+', 'Fe3+', 'Co', 'Co2+', 'Co3+', 'Ni', 'Ni2+', 'Ni3+', 'Cu', 'Cu1+', 'Cu2+', 'Zn', 'Zn2+', 'Ga', 'Ga3+', 'Ge', 'Ge4+', 'As', 'Se', 'Br', 'Br1-', 'Kr', 'Rb', 'Rb1+', 'Sr', 'Sr2+', 'Y', 'Y3+', 'Zr', 'Zr4+', 'Nb', 'Nb3+', 'Nb5+', 'Mo', 'Mo3+', 'Mo5+', 'Mo6+', 'Tc', 'Ru', 'Ru3+', 'Ru4+', 'Rh', 'Rh3+', 'Rh4+', 'Pd', 'Pd2+', 'Pd4+', 'Ag', 'Ag1+', 'Ag2+', 'Cd', 'Cd2+', 'In', 'In3+', 'Sn', 'Sn2+', 'Sn4+', 'Sb', 'Sb3+', 'Sb5+', 'Te', 'I', 'I1-', 'Xe', 'Cs', 'Cs1+', 'Ba', 'Ba2+', 'La', 'La3+', 'Ce', 'Ce3+', 'Ce4+', 'Pr', 'Pr3+', 'Pr4+', 'Nd', 'Nd3+', 'Pm', 'Sm', 'Sm3+', 'Eu', 'Eu2+', 'Eu3+', 'Gd', 'Gd3+', 'Tb', 'Tb3+', 'Dy', 'Dy3+', 'Ho', 'Ho3+', 'Er', 'Er3+', 'Tm', 'Tm3+', 'Yb', 'Yb2+', 'Yb3+', 'Lu', 'Lu3+', 'Hf', 'Hf4+', 'Ta', 'Ta5+', 'W', 'W6+', 'Re', 'Os', 'Os4+', 'Ir', 'Ir3+', 'Ir4+', 'Pt', 'Pt2+', 'Pt4+', 'Au', 'Au1+', 'Au3+', 'Hg', 'Hg1+', 'Hg2+', 'Tl', 'Tl1+', 'Tl3+', 'Pb', 'Pb2+', 'Pb4+', 'Bi', 'Bi3+', 'Bi5+', 'Po', 'At', 'Rn', 'Fr', 'Ra', 'Ra2+', 'Ac', 'Ac3+', 'Th', 'Th4+', 'Pa', 'U', 'U3+', 'U4+', 'U6+', 'Np', 'Np3+', 'Np4+', 'Np6+', 'Pu', 'Pu3+', 'Pu4+', 'Pu6+', 'Am', 'Cm', 'Bk', 'Cf']
enumeration default.value: ['1.008', '2.008', '1.008', '4.003', '6.941', '6.941', '9.012', '9.012', '10.811', '12.011', '14.007', '15.999', '15.999', '18.998', '18.998', '20.179', '22.990', '22.990', '24.305', '24.305', '26.982', '26.982', '28.086', '28.086', '30.974', '32.066', '35.453', '35.453', '39.948', '39.098', '39.098', '40.078', '40.078', '44.956', '44.956', '47.88', '47.88', '47.88', '47.88', '50.942', '50.942', '50.942', '50.942', '51.996', '51.996', '51.996', '54.938', '54.938', '54.938', '54.938', '55.847', '55.847', '55.847', '58.933', '58.933', '58.933', '58.69', '58.69', '58.69', '63.546', '63.546', '63.546', '65.39', '65.39', '69.723', '69.723', '72.59', '72.59', '74.922', '78.96', '79.904', '79.904', '83.80', '85.468', '85.468', '87.62', '87.62', '88.906', '88.906', '91.224', '91.224', '92.906', '92.906', '92.906', '95.94', '95.94', '95.94', '95.94', '98.906', '101.07', '101.07', '101.07', '102.906', '102.906', '102.906', '106.42', '106.42', '106.42', '107.868', '107.868', '107.868', '112.41', '112.41', '114.82', '114.82', '118.71', '118.71', '118.71', '121.75', '121.75', '121.75', '127.60', '126.905', '126.905', '131.29', '132.905', '132.905', '137.33', '137.33', '138.906', '138.906', '140.12', '140.12', '140.12', '140.908', '140.908', '140.908', '144.24', '144.24', '147.', '150.36', '150.36', '151.96', '151.96', '151.96', '157.25', '157.25', '158.926', '158.926', '162.5', '162.5', '164.93', '164.93', '167.26', '167.26', '168.934', '168.934', '173.04', '173.04', '173.04', '174.967', '174.967', '178.49', '178.49', '180.948', '180.948', '183.85', '183.85', '186.207', '190.2', '190.2', '192.22', '192.22', '192.22', '195.08', '195.08', '195.08', '196.966', '196.966', '196.966', '200.59', '200.59', '200.59', '204.383', '204.383', '204.383', '207.2', '207.2', '207.2', '208.980', '208.980', '208.980', '209.', '210.', '222.', '223.', '226.025', '226.025', '227.', '227.', '232.038', '232.038', '231.036', '238.029', '238.029', '238.029', '238.029', '237.048', '237.048', '237.048', '2…
name.category id: atom_type
name.object id: atomic_mass
type.container: Single
type.contents: Real
type.purpose: Number
type.source: Assigned
units.code: dalton
subclass of: ATOM TYPE
subclass of: Assigned
subclass of: Number
subclass of: Real
subclass of: Single

atom type.atomic number
type: Class
pref label: _atom_type.atomic_number
definition.id: _atom_type.atomic_number
definition.update: 2023-06-01
description.text: Atomic number of this atom type.
enumeration.def index id: _atom_type.element_symbol
enumeration.range: 1:
enumeration default.index: ['H', 'D', 'He', 'Li', 'Be', 'B', 'C', 'N', 'O', 'F', 'Ne', 'Na', 'Mg', 'Al', 'Si', 'P', 'S', 'Cl', 'Ar', 'K', 'Ca', 'Sc', 'Ti', 'V', 'Cr', 'Mn', 'Fe', 'Co', 'Ni', 'Cu', 'Zn', 'Ga', 'Ge', 'As', 'Se', 'Br', 'Kr', 'Rb', 'Sr', 'Y', 'Zr', 'Nb', 'Mo', 'Tc', 'Ru', 'Rh', 'Pd', 'Ag', 'Cd', 'In', 'Sn', 'Sb', 'Te', 'I', 'Xe', 'Cs', 'Ba', 'La', 'Ce', 'Pr', 'Nd', 'Pm', 'Sm', 'Eu', 'Gd', 'Tb', 'Dy', 'Ho', 'Er', 'Tm', 'Yb', 'Lu', 'Hf', 'Ta', 'W', 'Re', 'Os', 'Ir', 'Pt', 'Au', 'Hg', 'Tl', 'Pb', 'Bi', 'Po', 'At', 'Rn', 'Fr', 'Ra', 'Ac', 'Th', 'Pa', 'U', 'Np', 'Pu', 'Am', 'Cm', 'Bk', 'Cf', 'Es', 'Fm', 'Md', 'No', 'Lr', 'Rf', 'Db', 'Sg', 'Bh', 'Hs', 'Mt', 'Ds', 'Rg', 'Cn', 'Nh', 'Fl', 'Mc', 'Lv', 'Ts', 'Og']
enumeration default.value: ['1', '1', '2', '3', '4', '5', '6', '7', '8', '9', '10', '11', '12', '13', '14', '15', '16', '17', '18', '19', '20', '21', '22', '23', '24', '25', '26', '27', '28', '29', '30', '31', '32', '33', '34', '35', '36', '37', '38', '39', '40', '41', '42', '43', '44', '45', '46', '47', '48', '49', '50', '51', '52', '53', '54', '55', '56', '57', '58', '59', '60', '61', '62', '63', '64', '65', '66', '67', '68', '69', '70', '71', '72', '73', '74', '75', '76', '77', '78', '79', '80', '81', '82', '83', '84', '85', '86', '87', '88', '89', '90', '91', '92', '93', '94', '95', '96', '97', '98', '99', '100', '101', '102', '103', '104', '105', '106', '107', '108', '109', '110', '111', '112', '113', '114', '115', '116', '117', '118']
name.category id: atom_type
name.object id: atomic_number
type.container: Single
type.contents: Integer
type.purpose: Number
type.source: Assigned
units.code: none
subclass of: ATOM TYPE
subclass of: Assigned
subclass of: Integer
subclass of: Number
subclass of: Single

atom type.description
type: Class
pref label: _atom_type.description
alias.definition id: _atom_type_description
definition.id: _atom_type.description
definition.update: 2023-01-13
description.text: A description of the atom(s) designated by this atom type. In most cases this will be the element name and oxidation state of a single atom species. For disordered or nonstoichiometric structures it will describe a combination of atom species.
description example.case: ['deuterium', '0.34Fe+0.66Ni']
name.category id: atom_type
name.object id: description
type.container: Single
type.contents: Text
type.purpose: Describe
type.source: Recorded
subclass of: ATOM TYPE
subclass of: Describe
subclass of: Recorded
subclass of: Single
subclass of: Text

atom type.display colour
type: Class
pref label: _atom_type.display_colour
definition.id: _atom_type.display_colour
definition.update: 2023-02-06
description.text: The display colour assigned to this atom type. Note that the possible colours are enumerated in the DISPLAY_COLOUR list category of items.
enumeration.def index id: _atom_type.symbol
enumeration default.index: ['H', 'D', 'H1-', 'He', 'Li', 'Li1+', 'Be', 'Be2+', 'B', 'C', 'N', 'O', 'O1-', 'F', 'F1-', 'Ne', 'Na', 'Na1+', 'Mg', 'Mg2+', 'Al', 'Al3+', 'Si', 'Si4+', 'P', 'S', 'Cl', 'Cl1-', 'Ar', 'K', 'K1+', 'Ca', 'Ca2+', 'Sc', 'Sc3+', 'Ti', 'Ti2+', 'Ti3+', 'Ti4+', 'V', 'V2+', 'V3+', 'V5+', 'Cr', 'Cr2+', 'Cr3+', 'Mn', 'Mn2+', 'Mn3+', 'Mn4+', 'Fe', 'Fe2+', 'Fe3+', 'Co', 'Co2+', 'Co3+', 'Ni', 'Ni2+', 'Ni3+', 'Cu', 'Cu1+', 'Cu2+', 'Zn', 'Zn2+', 'Ga', 'Ga3+', 'Ge', 'Ge4+', 'As', 'Se', 'Br', 'Br1-', 'Kr', 'Rb', 'Rb1+', 'Sr', 'Sr2+', 'Y', 'Y3+', 'Zr', 'Zr4+', 'Nb', 'Nb3+', 'Nb5+', 'Mo', 'Mo3+', 'Mo5+', 'Mo6+', 'Tc', 'Ru', 'Ru3+', 'Ru4+', 'Rh', 'Rh3+', 'Rh4+', 'Pd', 'Pd2+', 'Pd4+', 'Ag', 'Ag1+', 'Ag2+', 'Cd', 'Cd2+', 'In', 'In3+', 'Sn', 'Sn2+', 'Sn4+', 'Sb', 'Sb3+', 'Sb5+', 'Te', 'I', 'I1-', 'Xe', 'Cs', 'Cs1+', 'Ba', 'Ba2+', 'La', 'La3+', 'Ce', 'Ce3+', 'Ce4+', 'Pr', 'Pr3+', 'Pr4+', 'Nd', 'Nd3+', 'Pm', 'Sm', 'Sm3+', 'Eu', 'Eu2+', 'Eu3+', 'Gd', 'Gd3+', 'Tb', 'Tb3+', 'Dy', 'Dy3+', 'Ho', 'Ho3+', 'Er', 'Er3+', 'Tm', 'Tm3+', 'Yb', 'Yb2+', 'Yb3+', 'Lu', 'Lu3+', 'Hf', 'Hf4+', 'Ta', 'Ta5+', 'W', 'W6+', 'Re', 'Os', 'Os4+', 'Ir', 'Ir3+', 'Ir4+', 'Pt', 'Pt2+', 'Pt4+', 'Au', 'Au1+', 'Au3+', 'Hg', 'Hg1+', 'Hg2+', 'Tl', 'Tl1+', 'Tl3+', 'Pb', 'Pb2+', 'Pb4+', 'Bi', 'Bi3+', 'Bi5+', 'Po', 'At', 'Rn', 'Fr', 'Ra', 'Ra2+', 'Ac', 'Ac3+', 'Th', 'Th4+', 'Pa', 'U', 'U3+', 'U4+', 'U6+', 'Np', 'Np3+', 'Np4+', 'Np6+', 'Pu', 'Pu3+', 'Pu4+', 'Pu6+', 'Am', 'Cm', 'Bk', 'Cf']
enumeration default.value: ['white', 'blue_light', 'white', '?', '?', '?', '?', '?', '?', 'grey_steel', 'blue', 'red', 'red', 'green', 'green', '?', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', '?', '?', 'violet_magenta', 'yellow', 'green', 'green', '?', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', '?', '?', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'yellow', 'green', 'green', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', 'violet_magenta', 'violet_magenta', 'violet_magenta', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', '?', '?', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', '?', 'green', 'green', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', '?', '?', '?', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?…
enumeration set.detail: ['[ 000, 000, 000 ]', '[ 255, 255, 255 ]', '[ 192, 192, 192 ]', '[ 192, 192, 192 ]', '[ 211, 211, 211 ]', '[ 112, 128, 144 ]', '[ 136, 139, 141 ]', '[ 000, 000, 255 ]', '[ 176, 224, 230 ]', '[ 000, 000, 205 ]', '[ 025, 025, 112 ]', '[ 000, 000, 128 ]', '[ 065, 105, 225 ]', '[ 135, 206, 235 ]', '[ 070, 130, 180 ]', '[ 064, 224, 208 ]', '[ ., ., . ]', '[ 000, 255, 255 ]', '[ 224, 255, 255 ]', '[ 000, 255, 000 ]', '[ 152, 251, 152 ]', '[ 000, 100, 000 ]', '[ 046, 139, 087 ]', '[ 050, 205, 050 ]', '[ 107, 142, 035 ]', '[ 240, 230, 140 ]', '[ 255, 255, 000 ]', '[ 255, 255, 224 ]', '[ 255, 215, 000 ]', '[ 165, 042, 042 ]', '[ 160, 082, 045 ]', '[ 245, 245, 220 ]', '[ 210, 180, 140 ]', '[ 250, 128, 114 ]', '[ 255, 160, 122 ]', '[ 233, 150, 122 ]', '[ 255, 165, 000 ]', '[ 255, 140, 000 ]', '[ 255, 000, 000 ]', '[ 255, 127, 080 ]', '[ 255, 099, 071 ]', '[ 255, 069, 000 ]', '[ 219, 112, 147 ]', '[ 176, 048, 096 ]', '[ 255, 192, 203 ]', '[ 255, 182, 193 ]', '[ 255, 020, 147 ]', '[ 255, 105, 180 ]', '[ 238, 130, 238 ]', '[ 208, 032, 144 ]', '[ 255, 000, 255 ]', '[ 148, 000, 211 ]', '[ 138, 043, 226 ]']
enumeration set.state: ['black', 'white', 'grey', 'gray', 'grey_light', 'grey_slate', 'grey_steel', 'blue', 'blue_light', 'blue_medium', 'blue_dark', 'blue_navy', 'blue_royal', 'blue_sky', 'blue_steel', 'turquoise', 'colourless', 'cyan', 'cyan_light', 'green', 'green_light', 'green_dark', 'green_sea', 'green_lime', 'green_olive', 'green_khaki', 'yellow', 'yellow_light', 'yellow_gold', 'brown', 'brown_sienna', 'brown_beige', 'brown_tan', 'salmon', 'salmon_light', 'salmon_dark', 'orange', 'orange_dark', 'red', 'red_coral', 'red_tomato', 'red_orange', 'red_violet', 'red_maroon', 'pink', 'pink_light', 'pink_deep', 'pink_hot', 'violet', 'violet_red', 'violet_magenta', 'violet_dark', 'violet_blue']
name.category id: atom_type
name.object id: display_colour
type.container: Single
type.contents: Word
type.purpose: State
type.source: Assigned
subclass of: ATOM TYPE
subclass of: Assigned
subclass of: Single
subclass of: State
subclass of: Word

atom type.electron count
type: Class
pref label: _atom_type.electron_count
definition.id: _atom_type.electron_count
definition.update: 2021-03-01
description.text: Number of electrons in this atom type.
enumeration.def index id: _atom_type.symbol
enumeration.range: 1:
enumeration default.index: ['H', 'D', 'H1-', 'He', 'Li', 'Li1+', 'Be', 'Be2+', 'B', 'C', 'N', 'O', 'O1-', 'F', 'F1-', 'Ne', 'Na', 'Na1+', 'Mg', 'Mg2+', 'Al', 'Al3+', 'Si', 'Si4+', 'P', 'S', 'Cl', 'Cl1-', 'Ar', 'K', 'K1+', 'Ca', 'Ca2+', 'Sc', 'Sc3+', 'Ti', 'Ti2+', 'Ti3+', 'Ti4+', 'V', 'V2+', 'V3+', 'V5+', 'Cr', 'Cr2+', 'Cr3+', 'Mn', 'Mn2+', 'Mn3+', 'Mn4+', 'Fe', 'Fe2+', 'Fe3+', 'Co', 'Co2+', 'Co3+', 'Ni', 'Ni2+', 'Ni3+', 'Cu', 'Cu1+', 'Cu2+', 'Zn', 'Zn2+', 'Ga', 'Ga3+', 'Ge', 'Ge4+', 'As', 'Se', 'Br', 'Br1-', 'Kr', 'Rb', 'Rb1+', 'Sr', 'Sr2+', 'Y', 'Y3+', 'Zr', 'Zr4+', 'Nb', 'Nb3+', 'Nb5+', 'Mo', 'Mo3+', 'Mo5+', 'Mo6+', 'Tc', 'Ru', 'Ru3+', 'Ru4+', 'Rh', 'Rh3+', 'Rh4+', 'Pd', 'Pd2+', 'Pd4+', 'Ag', 'Ag1+', 'Ag2+', 'Cd', 'Cd2+', 'In', 'In3+', 'Sn', 'Sn2+', 'Sn4+', 'Sb', 'Sb3+', 'Sb5+', 'Te', 'I', 'I1-', 'Xe', 'Cs', 'Cs1+', 'Ba', 'Ba2+', 'La', 'La3+', 'Ce', 'Ce3+', 'Ce4+', 'Pr', 'Pr3+', 'Pr4+', 'Nd', 'Nd3+', 'Pm', 'Sm', 'Sm3+', 'Eu', 'Eu2+', 'Eu3+', 'Gd', 'Gd3+', 'Tb', 'Tb3+', 'Dy', 'Dy3+', 'Ho', 'Ho3+', 'Er', 'Er3+', 'Tm', 'Tm3+', 'Yb', 'Yb2+', 'Yb3+', 'Lu', 'Lu3+', 'Hf', 'Hf4+', 'Ta', 'Ta5+', 'W', 'W6+', 'Re', 'Os', 'Os4+', 'Ir', 'Ir3+', 'Ir4+', 'Pt', 'Pt2+', 'Pt4+', 'Au', 'Au1+', 'Au3+', 'Hg', 'Hg1+', 'Hg2+', 'Tl', 'Tl1+', 'Tl3+', 'Pb', 'Pb2+', 'Pb4+', 'Bi', 'Bi3+', 'Bi5+', 'Po', 'At', 'Rn', 'Fr', 'Ra', 'Ra2+', 'Ac', 'Ac3+', 'Th', 'Th4+', 'Pa', 'U', 'U3+', 'U4+', 'U6+', 'Np', 'Np3+', 'Np4+', 'Np6+', 'Pu', 'Pu3+', 'Pu4+', 'Pu6+', 'Am', 'Cm', 'Bk', 'Cf']
enumeration default.value: ['01', '01', '02', '02', '03', '02', '04', '02', '05', '06', '07', '08', '09', '09', '10', '10', '11', '10', '12', '10', '13', '10', '14', '10', '15', '16', '17', '18', '18', '19', '18', '20', '18', '21', '18', '22', '20', '19', '18', '23', '21', '20', '18', '24', '22', '21', '25', '23', '22', '21', '26', '24', '23', '27', '25', '24', '28', '26', '25', '29', '28', '27', '30', '28', '31', '28', '32', '28', '33', '34', '35', '36', '36', '37', '36', '38', '36', '39', '36', '40', '36', '41', '38', '36', '42', '39', '37', '36', '43', '44', '41', '40', '45', '42', '41', '46', '44', '42', '47', '46', '45', '48', '46', '49', '46', '50', '48', '46', '51', '48', '46', '52', '53', '54', '54', '55', '54', '56', '54', '57', '54', '58', '55', '54', '59', '56', '55', '60', '57', '61', '62', '59', '63', '61', '60', '64', '61', '65', '62', '66', '63', '67', '64', '68', '65', '69', '66', '70', '68', '67', '71', '68', '72', '68', '73', '68', '74', '68', '75', '76', '72', '77', '74', '73', '78', '76', '74', '79', '78', '76', '80', '79', '78', '81', '80', '78', '82', '80', '78', '83', '80', '78', '84', '85', '86', '87', '88', '86', '89', '86', '90', '86', '91', '92', '89', '88', '86', '93', '90', '89', '87', '94', '91', '90', '88', '95', '96', '97', '98']
name.category id: atom_type
name.object id: electron_count
type.container: Single
type.contents: Integer
type.purpose: Number
type.source: Assigned
units.code: none
subclass of: ATOM TYPE
subclass of: Assigned
subclass of: Integer
subclass of: Number
subclass of: Single

atom type.element symbol
type: Class
pref label: _atom_type.element_symbol
definition.id: _atom_type.element_symbol
definition.update: 2021-10-27
description.text: Element symbol for of this atom type. The default value is extracted from the ion-to-element enumeration_default list using the index value of _atom_type.symbol.
enumeration.def index id: _atom_type.symbol
enumeration default.index: ['H', 'D', 'H1-', 'He', 'Li', 'Li1+', 'Be', 'Be2+', 'B', 'C', 'N', 'O', 'O1-', 'F', 'F1-', 'Ne', 'Na', 'Na1+', 'Mg', 'Mg2+', 'Al', 'Al3+', 'Si', 'Si4+', 'P', 'S', 'Cl', 'Cl1-', 'Ar', 'K', 'K1+', 'Ca', 'Ca2+', 'Sc', 'Sc3+', 'Ti', 'Ti2+', 'Ti3+', 'Ti4+', 'V', 'V2+', 'V3+', 'V5+', 'Cr', 'Cr2+', 'Cr3+', 'Mn', 'Mn2+', 'Mn3+', 'Mn4+', 'Fe', 'Fe2+', 'Fe3+', 'Co', 'Co2+', 'Co3+', 'Ni', 'Ni2+', 'Ni3+', 'Cu', 'Cu1+', 'Cu2+', 'Zn', 'Zn2+', 'Ga', 'Ga3+', 'Ge', 'Ge4+', 'As', 'Se', 'Br', 'Br1-', 'Kr', 'Rb', 'Rb1+', 'Sr', 'Sr2+', 'Y', 'Y3+', 'Zr', 'Zr4+', 'Nb', 'Nb3+', 'Nb5+', 'Mo', 'Mo3+', 'Mo5+', 'Mo6+', 'Tc', 'Ru', 'Ru3+', 'Ru4+', 'Rh', 'Rh3+', 'Rh4+', 'Pd', 'Pd2+', 'Pd4+', 'Ag', 'Ag1+', 'Ag2+', 'Cd', 'Cd2+', 'In', 'In3+', 'Sn', 'Sn2+', 'Sn4+', 'Sb', 'Sb3+', 'Sb5+', 'Te', 'I', 'I1-', 'Xe', 'Cs', 'Cs1+', 'Ba', 'Ba2+', 'La', 'La3+', 'Ce', 'Ce3+', 'Ce4+', 'Pr', 'Pr3+', 'Pr4+', 'Nd', 'Nd3+', 'Pm', 'Sm', 'Sm3+', 'Eu', 'Eu2+', 'Eu3+', 'Gd', 'Gd3+', 'Tb', 'Tb3+', 'Dy', 'Dy3+', 'Ho', 'Ho3+', 'Er', 'Er3+', 'Tm', 'Tm3+', 'Yb', 'Yb2+', 'Yb3+', 'Lu', 'Lu3+', 'Hf', 'Hf4+', 'Ta', 'Ta5+', 'W', 'W6+', 'Re', 'Os', 'Os4+', 'Ir', 'Ir3+', 'Ir4+', 'Pt', 'Pt2+', 'Pt4+', 'Au', 'Au1+', 'Au3+', 'Hg', 'Hg1+', 'Hg2+', 'Tl', 'Tl1+', 'Tl3+', 'Pb', 'Pb2+', 'Pb4+', 'Bi', 'Bi3+', 'Bi5+', 'Po', 'At', 'Rn', 'Fr', 'Ra', 'Ra2+', 'Ac', 'Ac3+', 'Th', 'Th4+', 'Pa', 'U', 'U3+', 'U4+', 'U6+', 'Np', 'Np3+', 'Np4+', 'Np6+', 'Pu', 'Pu3+', 'Pu4+', 'Pu6+', 'Am', 'Cm', 'Bk', 'Cf']
enumeration default.value: ['H', 'D', 'H', 'He', 'Li', 'Li', 'Be', 'Be', 'B', 'C', 'N', 'O', 'O', 'F', 'F', 'Ne', 'Na', 'Na', 'Mg', 'Mg', 'Al', 'Al', 'Si', 'Si', 'P', 'S', 'Cl', 'Cl', 'Ar', 'K', 'K', 'Ca', 'Ca', 'Sc', 'Sc', 'Ti', 'Ti', 'Ti', 'Ti', 'V', 'V', 'V', 'V', 'Cr', 'Cr', 'Cr', 'Mn', 'Mn', 'Mn', 'Mn', 'Fe', 'Fe', 'Fe', 'Co', 'Co', 'Co', 'Ni', 'Ni', 'Ni', 'Cu', 'Cu', 'Cu', 'Zn', 'Zn', 'Ga', 'Ga', 'Ge', 'Ge', 'As', 'Se', 'Br', 'Br', 'Kr', 'Rb', 'Rb', 'Sr', 'Sr', 'Y', 'Y', 'Zr', 'Zr', 'Nb', 'Nb', 'Nb', 'Mo', 'Mo', 'Mo', 'Mo', 'Tc', 'Ru', 'Ru', 'Ru', 'Rh', 'Rh', 'Rh', 'Pd', 'Pd', 'Pd', 'Ag', 'Ag', 'Ag', 'Cd', 'Cd', 'In', 'In', 'Sn', 'Sn', 'Sn', 'Sb', 'Sb', 'Sb', 'Te', 'I', 'I', 'Xe', 'Cs', 'Cs', 'Ba', 'Ba', 'La', 'La', 'Ce', 'Ce', 'Ce', 'Pr', 'Pr', 'Pr', 'Nd', 'Nd', 'Pm', 'Sm', 'Sm', 'Eu', 'Eu', 'Eu', 'Gd', 'Gd', 'Tb', 'Tb', 'Dy', 'Dy', 'Ho', 'Ho', 'Er', 'Er', 'Tm', 'Tm', 'Yb', 'Yb', 'Yb', 'Lu', 'Lu', 'Hf', 'Hf', 'Ta', 'Ta', 'W', 'W', 'Re', 'Os', 'Os', 'Ir', 'Ir', 'Ir', 'Pt', 'Pt', 'Pt', 'Au', 'Au', 'Au', 'Hg', 'Hg', 'Hg', 'Tl', 'Tl', 'Tl', 'Pb', 'Pb', 'Pb', 'Bi', 'Bi', 'Bi', 'Po', 'At', 'Rn', 'Fr', 'Ra', 'Ra', 'Ac', 'Ac', 'Th', 'Th', 'Pa', 'U', 'U', 'U', 'U', 'Np', 'Np', 'Np', 'Np', 'Pu', 'Pu', 'Pu', 'Pu', 'Am', 'Cm', 'Bk', 'Cf']
enumeration set.detail: ['Actinium', 'Silver', 'Aluminum', 'Americium', 'Argon', 'Arsenic', 'Astatine', 'Gold', 'Boron', 'Barium', 'Beryllium', 'Bohrium', 'Bismuth', 'Berkelium', 'Bromine', 'Carbon', 'Calcium', 'Cadmium', 'Cerium', 'Californium', 'Chlorine', 'Curium', 'Copernicium', 'Cobalt', 'Chromium', 'Cesium', 'Copper', 'Deuterium', 'Dubnium', 'Darmstadtium', 'Dysprosium', 'Erbium', 'Einsteinium', 'Europium', 'Fluorine', 'Iron', 'Flerovium', 'Fermium', 'Francium', 'Gallium', 'Gadolinium', 'Germanium', 'Hydrogen', 'Helium', 'Hafnium', 'Mercury', 'Holmium', 'Hassium', 'Iodine', 'Indium', 'Iridium', 'Potassium', 'Krypton', 'Lanthanum', 'Lithium', 'Lawrencium', 'Lutetium', 'Livermorium', 'Moscovium', 'Mendelevium', 'Magnesium', 'Manganese', 'Molybdenum', 'Meitnerium', 'Nitrogen', 'Sodium', 'Niobium', 'Neodymium', 'Neon', 'Nihonium', 'Nickel', 'Nobelium', 'Neptunium', 'Oxygen', 'Oganesson', 'Osmium', 'Phosphorus', 'Protactinium', 'Lead', 'Palladium', 'Promethium', 'Polonium', 'Praseodymium', 'Platinum', 'Plutonium', 'Radium', 'Rubidium', 'Rhenium', 'Rutherfordium', 'Roentgenium', 'Rhodium', 'Radon', 'Ruthenium', 'Sulfur', 'Antimony', 'Scandium', 'Selenium', 'Seaborgium', 'Silicon', 'Samarium', 'Tin', 'Strontium', 'Tantalum', 'Terbium', 'Technetium', 'Tellurium', 'Thorium', 'Titanium', 'Thallium', 'Thulium', 'Tennessine', 'Uranium', 'Vanadium', 'Tungsten', 'Xenon', 'Yttrium', 'Ytterbium', 'Zinc', 'Zirconium']
enumeration set.state: ['Ac', 'Ag', 'Al', 'Am', 'Ar', 'As', 'At', 'Au', 'B', 'Ba', 'Be', 'Bh', 'Bi', 'Bk', 'Br', 'C', 'Ca', 'Cd', 'Ce', 'Cf', 'Cl', 'Cm', 'Cn', 'Co', 'Cr', 'Cs', 'Cu', 'D', 'Db', 'Ds', 'Dy', 'Er', 'Es', 'Eu', 'F', 'Fe', 'Fl', 'Fm', 'Fr', 'Ga', 'Gd', 'Ge', 'H', 'He', 'Hf', 'Hg', 'Ho', 'Hs', 'I', 'In', 'Ir', 'K', 'Kr', 'La', 'Li', 'Lr', 'Lu', 'Lv', 'Mc', 'Md', 'Mg', 'Mn', 'Mo', 'Mt', 'N', 'Na', 'Nb', 'Nd', 'Ne', 'Nh', 'Ni', 'No', 'Np', 'O', 'Og', 'Os', 'P', 'Pa', 'Pb', 'Pd', 'Pm', 'Po', 'Pr', 'Pt', 'Pu', 'Ra', 'Rb', 'Re', 'Rf', 'Rg', 'Rh', 'Rn', 'Ru', 'S', 'Sb', 'Sc', 'Se', 'Sg', 'Si', 'Sm', 'Sn', 'Sr', 'Ta', 'Tb', 'Tc', 'Te', 'Th', 'Ti', 'Tl', 'Tm', 'Ts', 'U', 'V', 'W', 'Xe', 'Y', 'Yb', 'Zn', 'Zr']
name.category id: atom_type
name.object id: element_symbol
type.container: Single
type.contents: Word
type.purpose: State
type.source: Assigned
subclass of: ATOM TYPE
subclass of: Assigned
subclass of: Single
subclass of: State
subclass of: Word

atom type.key
type: Class
pref label: _atom_type.key
definition.id: _atom_type.key
definition.update: 2021-10-27
description.text: Value is a unique key to a set of ATOM_TYPE items in a looped list.
method.expression: _atom_type.key = _atom_type.symbol
method.purpose: Evaluation
name.category id: atom_type
name.object id: key
type.container: Single
type.contents: Word
type.purpose: Key
type.source: Related
subclass of: ATOM TYPE
subclass of: Key
subclass of: Related
subclass of: Single
subclass of: Word

atom type.mass number
type: Class
pref label: _atom_type.mass_number
definition.id: _atom_type.mass_number
definition.update: 2023-05-22
description.text: Mass number of this atom type. Used to denote a specific isotope. Special value '.' indicates that the element is present in natural isotopic abundance.
enumeration.range: 1:
name.category id: atom_type
name.object id: mass_number
type.container: Single
type.contents: Integer
type.purpose: Number
type.source: Assigned
units.code: none
subclass of: ATOM TYPE
subclass of: Assigned
subclass of: Integer
subclass of: Number
subclass of: Single

atom type.number in cell
type: Class
pref label: _atom_type.number_in_cell
alias.definition id: _atom_type_number_in_cell
definition.id: _atom_type.number_in_cell
definition.update: 2013-01-28
description.text: Total number of atoms of this atom type in the unit cell.
enumeration.range: 0.0:
method.expression: With t as atom_type cnt = 0. Loop a as atom_site { if ( a.type_symbol == t.symbol ) { cnt += a.occupancy * a.site_symmetry_multiplicity } } _atom_type.number_in_cell = cnt
method.purpose: Evaluation
name.category id: atom_type
name.object id: number_in_cell
type.container: Single
type.contents: Real
type.purpose: Number
type.source: Derived
units.code: none
subclass of: ATOM TYPE
subclass of: Derived
subclass of: Number
subclass of: Real
subclass of: Single

atom type.oxidation number
type: Class
pref label: _atom_type.oxidation_number
alias.definition id: _atom_type_oxidation_number
definition.id: _atom_type.oxidation_number
definition.update: 2021-03-01
description.text: Formal oxidation state of this atom type in the structure.
enumeration.range: -8:8
name.category id: atom_type
name.object id: oxidation_number
type.container: Single
type.contents: Integer
type.purpose: Number
type.source: Assigned
units.code: none
subclass of: ATOM TYPE
subclass of: Assigned
subclass of: Integer
subclass of: Number
subclass of: Single

atom type.radius bond
type: Class
pref label: _atom_type.radius_bond
alias.definition id: _atom_type_radius_bond
definition.id: _atom_type.radius_bond
definition.update: 2012-11-20
description.text: The effective intra-molecular bonding radius of this atom type.
enumeration.def index id: _atom_type.symbol
enumeration.range: 0.0:5.0
enumeration default.index: ['H', 'D', 'H1-', 'He', 'Li', 'Li1+', 'Be', 'Be2+', 'B', 'C', 'N', 'O', 'O1-', 'F', 'F1-', 'Ne', 'Na', 'Na1+', 'Mg', 'Mg2+', 'Al', 'Al3+', 'Si', 'Si4+', 'P', 'S', 'Cl', 'Cl1-', 'Ar', 'K', 'K1+', 'Ca', 'Ca2+', 'Sc', 'Sc3+', 'Ti', 'Ti2+', 'Ti3+', 'Ti4+', 'V', 'V2+', 'V3+', 'V5+', 'Cr', 'Cr2+', 'Cr3+', 'Mn', 'Mn2+', 'Mn3+', 'Mn4+', 'Fe', 'Fe2+', 'Fe3+', 'Co', 'Co2+', 'Co3+', 'Ni', 'Ni2+', 'Ni3+', 'Cu', 'Cu1+', 'Cu2+', 'Zn', 'Zn2+', 'Ga', 'Ga3+', 'Ge', 'Ge4+', 'As', 'Se', 'Br', 'Br1-', 'Kr', 'Rb', 'Rb1+', 'Sr', 'Sr2+', 'Y', 'Y3+', 'Zr', 'Zr4+', 'Nb', 'Nb3+', 'Nb5+', 'Mo', 'Mo3+', 'Mo5+', 'Mo6+', 'Tc', 'Ru', 'Ru3+', 'Ru4+', 'Rh', 'Rh3+', 'Rh4+', 'Pd', 'Pd2+', 'Pd4+', 'Ag', 'Ag1+', 'Ag2+', 'Cd', 'Cd2+', 'In', 'In3+', 'Sn', 'Sn2+', 'Sn4+', 'Sb', 'Sb3+', 'Sb5+', 'Te', 'I', 'I1-', 'Xe', 'Cs', 'Cs1+', 'Ba', 'Ba2+', 'La', 'La3+', 'Ce', 'Ce3+', 'Ce4+', 'Pr', 'Pr3+', 'Pr4+', 'Nd', 'Nd3+', 'Pm', 'Sm', 'Sm3+', 'Eu', 'Eu2+', 'Eu3+', 'Gd', 'Gd3+', 'Tb', 'Tb3+', 'Dy', 'Dy3+', 'Ho', 'Ho3+', 'Er', 'Er3+', 'Tm', 'Tm3+', 'Yb', 'Yb2+', 'Yb3+', 'Lu', 'Lu3+', 'Hf', 'Hf4+', 'Ta', 'Ta5+', 'W', 'W6+', 'Re', 'Os', 'Os4+', 'Ir', 'Ir3+', 'Ir4+', 'Pt', 'Pt2+', 'Pt4+', 'Au', 'Au1+', 'Au3+', 'Hg', 'Hg1+', 'Hg2+', 'Tl', 'Tl1+', 'Tl3+', 'Pb', 'Pb2+', 'Pb4+', 'Bi', 'Bi3+', 'Bi5+', 'Po', 'At', 'Rn', 'Fr', 'Ra', 'Ra2+', 'Ac', 'Ac3+', 'Th', 'Th4+', 'Pa', 'U', 'U3+', 'U4+', 'U6+', 'Np', 'Np3+', 'Np4+', 'Np6+', 'Pu', 'Pu3+', 'Pu4+', 'Pu6+', 'Am', 'Cm', 'Bk', 'Cf']
enumeration default.value: ['0.37', '0.37', '0.37', '0.40', '1.23', '1.23', '0.89', '0.89', '0.80', '0.77', '0.74', '0.74', '0.74', '0.72', '0.72', '0.72', '1.57', '1.57', '1.36', '1.36', '1.25', '1.25', '1.17', '1.17', '1.10', '1.04', '0.99', '0.99', '1.00', '2.03', '2.03', '1.74', '1.74', '1.44', '1.44', '1.35', '1.35', '1.35', '1.35', '1.22', '1.22', '1.22', '1.22', '1.17', '1.17', '1.17', '1.17', '1.17', '1.17', '1.17', '1.17', '1.17', '1.17', '1.16', '1.16', '1.16', '1.15', '1.15', '1.15', '1.17', '1.17', '1.17', '1.25', '1.25', '1.25', '1.25', '1.22', '1.22', '1.21', '1.17', '1.14', '1.14', '1.14', '2.16', '2.16', '1.91', '1.91', '1.62', '1.62', '1.45', '1.45', '1.34', '1.34', '1.34', '1.29', '1.29', '1.29', '1.29', '1.27', '1.24', '1.24', '1.24', '1.25', '1.25', '1.25', '1.28', '1.28', '1.28', '1.34', '1.34', '1.34', '1.41', '1.41', '1.50', '1.50', '1.41', '1.41', '1.41', '1.41', '1.41', '1.41', '1.37', '1.33', '1.33', '1.33', '2.35', '2.35', '1.98', '1.98', '1.69', '1.69', '1.65', '1.65', '1.65', '1.65', '1.65', '1.65', '1.64', '1.64', '1.63', '1.66', '1.66', '1.85', '1.85', '1.85', '1.61', '1.61', '1.59', '1.59', '1.59', '1.59', '1.58', '1.58', '1.57', '1.57', '1.56', '1.56', '1.70', '1.70', '1.70', '1.56', '1.56', '1.44', '1.44', '1.34', '1.34', '1.30', '1.30', '1.28', '1.26', '1.26', '1.26', '1.26', '1.26', '1.29', '1.29', '1.29', '1.34', '1.34', '1.34', '1.44', '1.44', '1.44', '1.55', '1.55', '1.55', '1.54', '1.54', '1.54', '1.52', '1.52', '1.52', '1.53', '1.53', '1.53', '1.53', '1.53', '1.53', '1.53', '1.53', '1.65', '1.65', '1.53', '1.42', '1.42', '1.42', '1.42', '1.42', '1.42', '1.42', '1.42', '1.42', '1.42', '1.42', '1.42', '1.42', '1.42', '1.42', '1.42']
name.category id: atom_type
name.object id: radius_bond
type.container: Single
type.contents: Real
type.purpose: Number
type.source: Assigned
units.code: angstroms
subclass of: ATOM TYPE
subclass of: Assigned
subclass of: Number
subclass of: Real
subclass of: Single

atom type.radius contact
type: Class
pref label: _atom_type.radius_contact
alias.definition id: _atom_type_radius_contact
definition.id: _atom_type.radius_contact
definition.update: 2012-11-20
description.text: The effective inter-molecular bonding radius of this atom type.
enumeration.range: 0.0:5.0
method.expression: _enumeration.default = _atom_type.radius_bond + 1.25
method.purpose: Definition
name.category id: atom_type
name.object id: radius_contact
type.container: Single
type.contents: Real
type.purpose: Number
type.source: Assigned
units.code: angstroms
subclass of: ATOM TYPE
subclass of: Assigned
subclass of: Number
subclass of: Real
subclass of: Single

atom type.symbol
type: Class
pref label: _atom_type.symbol
alias.definition id: _atom_type_symbol
definition.id: _atom_type.symbol
definition.update: 2021-10-27
description.text: The identity of the atom specie(s) representing this atom type. Normally this code is the element symbol followed by the charge if there is one. The symbol may be composed of any character except an underline or a blank, with the proviso that digits designate an oxidation state and must be followed by a + or - character.
description example.case: ['Mg', 'Cu2+', 'dummy', 'FeNi']
name.category id: atom_type
name.object id: symbol
type.container: Single
type.contents: Word
type.purpose: Encode
type.source: Assigned
subclass of: ATOM TYPE
subclass of: Assigned
subclass of: Encode
subclass of: Single
subclass of: Word

atom type scat.Cromer Mann a1
type: Class
pref label: _atom_type_scat.Cromer_Mann_a1
alias.definition id: ['_atom_type_scat_Cromer_Mann_a1', '_atom_type.scat_Cromer_Mann_a1']
definition.id: _atom_type_scat.Cromer_Mann_a1
definition.update: 2023-06-03
description.text: The set of data items used to define Cromer-Mann coefficients for generation of (0.0 < s < 2.0 Å^-1^) X-ray scattering factors. f(s) = c + Sum(a~i~ * exp(-b~i~ * s^2^), i=1:4) where s = sin(θ)/λ and θ is the diffraction angle and λ is the wavelength of the incident radiation in angstroms. Ref: International Tables for X-ray Crystallography, Vol. IV (1974) Table 2.2B or International Tables for Crystallography, Vol. C (1991) Tables 6.1.1.4 and 6.1.1.5
enumeration.def index id: _atom_type.symbol
enumeration default.index: ['H', 'D', 'H1-', 'He', 'Li', 'Li1+', 'Be', 'Be2+', 'B', 'C', 'N', 'O', 'O1-', 'F', 'F1-', 'Ne', 'Na', 'Na1+', 'Mg', 'Mg2+', 'Al', 'Al3+', 'Si', 'Si4+', 'P', 'S', 'Cl', 'Cl1-', 'Ar', 'K', 'K1+', 'Ca', 'Ca2+', 'Sc', 'Sc3+', 'Ti', 'Ti2+', 'Ti3+', 'Ti4+', 'V', 'V2+', 'V3+', 'V5+', 'Cr', 'Cr2+', 'Cr3+', 'Mn', 'Mn2+', 'Mn3+', 'Mn4+', 'Fe', 'Fe2+', 'Fe3+', 'Co', 'Co2+', 'Co3+', 'Ni', 'Ni2+', 'Ni3+', 'Cu', 'Cu1+', 'Cu2+', 'Zn', 'Zn2+', 'Ga', 'Ga3+', 'Ge', 'Ge4+', 'As', 'Se', 'Br', 'Br1-', 'Kr', 'Rb', 'Rb1+', 'Sr', 'Sr2+', 'Y', 'Y3+', 'Zr', 'Zr4+', 'Nb', 'Nb3+', 'Nb5+', 'Mo', 'Mo3+', 'Mo5+', 'Mo6+', 'Tc', 'Ru', 'Ru3+', 'Ru4+', 'Rh', 'Rh3+', 'Rh4+', 'Pd', 'Pd2+', 'Pd4+', 'Ag', 'Ag1+', 'Ag2+', 'Cd', 'Cd2+', 'In', 'In3+', 'Sn', 'Sn2+', 'Sn4+', 'Sb', 'Sb3+', 'Sb5+', 'Te', 'I', 'I1-', 'Xe', 'Cs', 'Cs1+', 'Ba', 'Ba2+', 'La', 'La3+', 'Ce', 'Ce3+', 'Ce4+', 'Pr', 'Pr3+', 'Pr4+', 'Nd', 'Nd3+', 'Pm', 'Sm', 'Sm3+', 'Eu', 'Eu2+', 'Eu3+', 'Gd', 'Gd3+', 'Tb', 'Tb3+', 'Dy', 'Dy3+', 'Ho', 'Ho3+', 'Er', 'Er3+', 'Tm', 'Tm3+', 'Yb', 'Yb2+', 'Yb3+', 'Lu', 'Lu3+', 'Hf', 'Hf4+', 'Ta', 'Ta5+', 'W', 'W6+', 'Re', 'Os', 'Os4+', 'Ir', 'Ir3+', 'Ir4+', 'Pt', 'Pt2+', 'Pt4+', 'Au', 'Au1+', 'Au3+', 'Hg', 'Hg1+', 'Hg2+', 'Tl', 'Tl1+', 'Tl3+', 'Pb', 'Pb2+', 'Pb4+', 'Bi', 'Bi3+', 'Bi5+', 'Po', 'At', 'Rn', 'Fr', 'Ra', 'Ra2+', 'Ac', 'Ac3+', 'Th', 'Th4+', 'Pa', 'U', 'U3+', 'U4+', 'U6+', 'Np', 'Np3+', 'Np4+', 'Np6+', 'Pu', 'Pu3+', 'Pu4+', 'Pu6+', 'Am', 'Cm', 'Bk', 'Cf']
enumeration default.value: ['.493002', '.493002', '.897661', '0.8734', '1.1282', '.6968', '1.5919', '6.2603', '2.0545', '2.31', '12.2126', '3.0485', '4.1916', '3.5392', '3.6322', '3.9553', '4.7626', '3.2565', '5.4204', '3.4988', '6.4202', '4.17448', '6.2915', '4.43918', '6.4345', '6.9053', '11.4604', '18.2915', '7.4845', '8.2186', '7.9578', '8.6266', '15.6348', '9.189', '13.4008', '9.7595', '9.11423', '17.7344', '19.5114', '10.2971', '10.106', '9.43141', '15.6887', '10.6406', '9.54034', '9.6809', '11.2819', '10.8061', '9.84521', '9.96253', '11.7695', '11.0424', '11.1764', '12.2841', '11.2296', '10.338', '12.8376', '11.4166', '10.7806', '13.338', '11.9475', '11.8168', '14.0743', '11.9719', '15.2354', '12.692', '16.0816', '12.9172', '16.6723', '17.0006', '17.1789', '17.1718', '17.3555', '17.1784', '17.5816', '17.5663', '18.0874', '17.776', '17.9268', '17.8765', '18.1668', '17.6142', '19.8812', '17.9163', '3.7025', '21.1664', '21.0149', '17.8871', '19.1301', '19.2674', '18.5638', '18.5003', '19.2957', '18.8785', '18.8545', '19.3319', '19.1701', '19.2493', '19.2808', '19.1812', '19.1643', '19.2214', '19.1514', '19.1624', '19.1045', '19.1889', '19.1094', '18.9333', '19.6418', '18.9755', '19.8685', '19.9644', '20.1472', '20.2332', '20.2933', '20.3892', '20.3524', '20.3361', '20.1807', '20.578', '20.2489', '21.1671', '20.8036', '20.3235', '22.044', '21.3727', '20.9413', '22.6845', '21.961', '23.3405', '24.0042', '23.1504', '24.6274', '24.0063', '23.7497', '25.0709', '24.3466', '25.8976', '24.9559', '26.507', '25.5395', '26.9049', '26.1296', '27.6563', '26.722', '28.1819', '27.3083', '28.6641', '28.1209', '27.8917', '28.9476', '28.4628', '29.144', '28.8131', '29.2024', '29.1587', '29.0818', '29.4936', '28.7621', '28.1894', '30.419', '27.3049', '30.4156', '30.7058', '27.0059', '29.8429', '30.9612', '16.8819', '28.0109', '30.6886', '20.6809', '25.0853', '29.5641', '27.5446', '21.3985', '30.8695', '31.0617', '21.7886', '32.1244', '33.3689', '21.8053', '33.5364', '34.6726', '35.3163', '35.5631', '35.9299…
name.category id: atom_type_scat
name.object id: Cromer_Mann_a1
type.container: Single
type.contents: Real
type.purpose: Number
type.source: Assigned
units.code: none
subclass of: ATOM TYPE SCAT
subclass of: Assigned
subclass of: Number
subclass of: Real
subclass of: Single

atom type scat.Cromer Mann a2
type: Class
pref label: _atom_type_scat.Cromer_Mann_a2
alias.definition id: ['_atom_type_scat_Cromer_Mann_a2', '_atom_type.scat_Cromer_Mann_a2']
definition.id: _atom_type_scat.Cromer_Mann_a2
definition.update: 2023-06-03
description.text: The set of data items used to define Cromer-Mann coefficients for generation of (0.0 < s < 2.0 Å^-1^) X-ray scattering factors. f(s) = c + Sum(a~i~ * exp(-b~i~ * s^2^), i=1:4) where s = sin(θ)/λ and θ is the diffraction angle and λ is the wavelength of the incident radiation in angstroms. Ref: International Tables for X-ray Crystallography, Vol. IV (1974) Table 2.2B or International Tables for Crystallography, Vol. C (1991) Tables 6.1.1.4 and 6.1.1.5
enumeration.def index id: _atom_type.symbol
enumeration default.index: ['H', 'D', 'H1-', 'He', 'Li', 'Li1+', 'Be', 'Be2+', 'B', 'C', 'N', 'O', 'O1-', 'F', 'F1-', 'Ne', 'Na', 'Na1+', 'Mg', 'Mg2+', 'Al', 'Al3+', 'Si', 'Si4+', 'P', 'S', 'Cl', 'Cl1-', 'Ar', 'K', 'K1+', 'Ca', 'Ca2+', 'Sc', 'Sc3+', 'Ti', 'Ti2+', 'Ti3+', 'Ti4+', 'V', 'V2+', 'V3+', 'V5+', 'Cr', 'Cr2+', 'Cr3+', 'Mn', 'Mn2+', 'Mn3+', 'Mn4+', 'Fe', 'Fe2+', 'Fe3+', 'Co', 'Co2+', 'Co3+', 'Ni', 'Ni2+', 'Ni3+', 'Cu', 'Cu1+', 'Cu2+', 'Zn', 'Zn2+', 'Ga', 'Ga3+', 'Ge', 'Ge4+', 'As', 'Se', 'Br', 'Br1-', 'Kr', 'Rb', 'Rb1+', 'Sr', 'Sr2+', 'Y', 'Y3+', 'Zr', 'Zr4+', 'Nb', 'Nb3+', 'Nb5+', 'Mo', 'Mo3+', 'Mo5+', 'Mo6+', 'Tc', 'Ru', 'Ru3+', 'Ru4+', 'Rh', 'Rh3+', 'Rh4+', 'Pd', 'Pd2+', 'Pd4+', 'Ag', 'Ag1+', 'Ag2+', 'Cd', 'Cd2+', 'In', 'In3+', 'Sn', 'Sn2+', 'Sn4+', 'Sb', 'Sb3+', 'Sb5+', 'Te', 'I', 'I1-', 'Xe', 'Cs', 'Cs1+', 'Ba', 'Ba2+', 'La', 'La3+', 'Ce', 'Ce3+', 'Ce4+', 'Pr', 'Pr3+', 'Pr4+', 'Nd', 'Nd3+', 'Pm', 'Sm', 'Sm3+', 'Eu', 'Eu2+', 'Eu3+', 'Gd', 'Gd3+', 'Tb', 'Tb3+', 'Dy', 'Dy3+', 'Ho', 'Ho3+', 'Er', 'Er3+', 'Tm', 'Tm3+', 'Yb', 'Yb2+', 'Yb3+', 'Lu', 'Lu3+', 'Hf', 'Hf4+', 'Ta', 'Ta5+', 'W', 'W6+', 'Re', 'Os', 'Os4+', 'Ir', 'Ir3+', 'Ir4+', 'Pt', 'Pt2+', 'Pt4+', 'Au', 'Au1+', 'Au3+', 'Hg', 'Hg1+', 'Hg2+', 'Tl', 'Tl1+', 'Tl3+', 'Pb', 'Pb2+', 'Pb4+', 'Bi', 'Bi3+', 'Bi5+', 'Po', 'At', 'Rn', 'Fr', 'Ra', 'Ra2+', 'Ac', 'Ac3+', 'Th', 'Th4+', 'Pa', 'U', 'U3+', 'U4+', 'U6+', 'Np', 'Np3+', 'Np4+', 'Np6+', 'Pu', 'Pu3+', 'Pu4+', 'Pu6+', 'Am', 'Cm', 'Bk', 'Cf']
enumeration default.value: ['.322912', '.322912', '.565616', '0.6309', '.7508', '.7888', '1.1278', '.8849', '1.3326', '1.02', '3.1322', '2.2868', '1.63969', '2.6412', '3.51057', '3.1125', '3.1736', '3.9362', '2.1735', '3.8378', '1.9002', '3.3876', '3.0353', '3.20345', '4.1791', '5.2034', '7.1964', '7.2084', '6.6623', '7.4398', '7.4917', '7.3873', '7.9518', '7.3679', '8.0273', '7.3558', '7.62174', '8.73816', '8.23473', '7.3511', '7.3541', '7.7419', '8.14208', '7.3537', '7.7509', '7.81136', '7.3573', '7.362', '7.87194', '7.97057', '7.3573', '7.374', '7.3863', '7.3409', '7.3883', '7.88173', '7.292', '7.4005', '7.75868', '7.1676', '7.3573', '7.11181', '7.0318', '7.3862', '6.7006', '6.69883', '6.3747', '6.70003', '6.0701', '5.8196', '5.2358', '6.3338', '6.7286', '9.6435', '7.6598', '9.8184', '8.1373', '10.2946', '9.1531', '10.948', '10.0562', '12.0144', '18.0653', '13.3417', '17.2356', '18.2017', '18.0992', '11.175', '11.0948', '12.9182', '13.2885', '13.1787', '14.3501', '14.1259', '13.9806', '15.5017', '15.2096', '14.79', '16.6885', '15.9719', '16.2456', '17.6444', '17.2535', '18.5596', '18.1108', '19.1005', '19.0548', '19.7131', '19.0455', '18.933', '19.0302', '19.0138', '18.9949', '18.997', '19.0298', '19.1062', '19.1278', '19.297', '19.1136', '19.599', '19.3763', '19.7695', '19.559', '19.8186', '19.6697', '19.7491', '20.0539', '19.6847', '19.9339', '19.6095', '19.4258', '20.2599', '19.0886', '19.9504', '20.3745', '19.0798', '20.4208', '18.2185', '20.3271', '17.6383', '20.2861', '17.294', '20.0994', '16.4285', '19.7748', '15.8851', '19.332', '15.4345', '17.6817', '18.7614', '15.2208', '18.121', '15.1726', '18.4601', '15.2293', '18.8407', '15.43', '19.3763', '15.7189', '16.155', '15.2637', '16.7296', '15.862', '15.5512', '17.7639', '16.7224', '15.9829', '18.5913', '17.8204', '16.9029', '19.0417', '18.4973', '18.06', '19.1584', '20.4723', '18.3841', '13.0637', '19.5682', '18.8003', '12.951', '19.5026', '25.0946', '15.4733', '19.0211', '21.2816', '23.0547', '22.9064', '21.6700', '23.1032', '22.111…
name.category id: atom_type_scat
name.object id: Cromer_Mann_a2
type.container: Single
type.contents: Real
type.purpose: Number
type.source: Assigned
units.code: none
subclass of: ATOM TYPE SCAT
subclass of: Assigned
subclass of: Number
subclass of: Real
subclass of: Single

atom type scat.Cromer Mann a3
type: Class
pref label: _atom_type_scat.Cromer_Mann_a3
alias.definition id: ['_atom_type_scat_Cromer_Mann_a3', '_atom_type.scat_Cromer_Mann_a3']
definition.id: _atom_type_scat.Cromer_Mann_a3
definition.update: 2023-06-03
description.text: The set of data items used to define Cromer-Mann coefficients for generation of (0.0 < s < 2.0 Å^-1^) X-ray scattering factors. f(s) = c + Sum(a~i~ * exp(-b~i~ * s^2^), i=1:4) where s = sin(θ)/λ and θ is the diffraction angle and λ is the wavelength of the incident radiation in angstroms. Ref: International Tables for X-ray Crystallography, Vol. IV (1974) Table 2.2B or International Tables for Crystallography, Vol. C (1991) Tables 6.1.1.4 and 6.1.1.5
enumeration.def index id: _atom_type.symbol
enumeration default.index: ['H', 'D', 'H1-', 'He', 'Li', 'Li1+', 'Be', 'Be2+', 'B', 'C', 'N', 'O', 'O1-', 'F', 'F1-', 'Ne', 'Na', 'Na1+', 'Mg', 'Mg2+', 'Al', 'Al3+', 'Si', 'Si4+', 'P', 'S', 'Cl', 'Cl1-', 'Ar', 'K', 'K1+', 'Ca', 'Ca2+', 'Sc', 'Sc3+', 'Ti', 'Ti2+', 'Ti3+', 'Ti4+', 'V', 'V2+', 'V3+', 'V5+', 'Cr', 'Cr2+', 'Cr3+', 'Mn', 'Mn2+', 'Mn3+', 'Mn4+', 'Fe', 'Fe2+', 'Fe3+', 'Co', 'Co2+', 'Co3+', 'Ni', 'Ni2+', 'Ni3+', 'Cu', 'Cu1+', 'Cu2+', 'Zn', 'Zn2+', 'Ga', 'Ga3+', 'Ge', 'Ge4+', 'As', 'Se', 'Br', 'Br1-', 'Kr', 'Rb', 'Rb1+', 'Sr', 'Sr2+', 'Y', 'Y3+', 'Zr', 'Zr4+', 'Nb', 'Nb3+', 'Nb5+', 'Mo', 'Mo3+', 'Mo5+', 'Mo6+', 'Tc', 'Ru', 'Ru3+', 'Ru4+', 'Rh', 'Rh3+', 'Rh4+', 'Pd', 'Pd2+', 'Pd4+', 'Ag', 'Ag1+', 'Ag2+', 'Cd', 'Cd2+', 'In', 'In3+', 'Sn', 'Sn2+', 'Sn4+', 'Sb', 'Sb3+', 'Sb5+', 'Te', 'I', 'I1-', 'Xe', 'Cs', 'Cs1+', 'Ba', 'Ba2+', 'La', 'La3+', 'Ce', 'Ce3+', 'Ce4+', 'Pr', 'Pr3+', 'Pr4+', 'Nd', 'Nd3+', 'Pm', 'Sm', 'Sm3+', 'Eu', 'Eu2+', 'Eu3+', 'Gd', 'Gd3+', 'Tb', 'Tb3+', 'Dy', 'Dy3+', 'Ho', 'Ho3+', 'Er', 'Er3+', 'Tm', 'Tm3+', 'Yb', 'Yb2+', 'Yb3+', 'Lu', 'Lu3+', 'Hf', 'Hf4+', 'Ta', 'Ta5+', 'W', 'W6+', 'Re', 'Os', 'Os4+', 'Ir', 'Ir3+', 'Ir4+', 'Pt', 'Pt2+', 'Pt4+', 'Au', 'Au1+', 'Au3+', 'Hg', 'Hg1+', 'Hg2+', 'Tl', 'Tl1+', 'Tl3+', 'Pb', 'Pb2+', 'Pb4+', 'Bi', 'Bi3+', 'Bi5+', 'Po', 'At', 'Rn', 'Fr', 'Ra', 'Ra2+', 'Ac', 'Ac3+', 'Th', 'Th4+', 'Pa', 'U', 'U3+', 'U4+', 'U6+', 'Np', 'Np3+', 'Np4+', 'Np6+', 'Pu', 'Pu3+', 'Pu4+', 'Pu6+', 'Am', 'Cm', 'Bk', 'Cf']
enumeration default.value: ['.140191', '.140191', '.415815', '0.3112', '.6175', '.3414', '.5391', '.7993', '1.0979', '1.5886', '2.0125', '1.5463', '1.52673', '1.517', '1.26064', '1.4546', '1.2674', '1.3998', '1.2269', '1.3284', '1.5936', '1.20296', '1.9891', '1.19453', '1.78', '1.4379', '6.2556', '6.5337', '0.6539', '1.0519', '6.359', '1.5899', '8.4372', '1.6409', '1.65943', '1.6991', '2.2793', '5.25691', '2.01341', '2.0703', '2.2884', '2.15343', '2.03081', '3.324', '3.58274', '2.87603', '3.0193', '3.5268', '3.56531', '2.76067', '3.5222', '4.1346', '3.3948', '4.0034', '4.7393', '4.76795', '4.4438', '5.3442', '5.22746', '5.6158', '6.2455', '5.78135', '5.1652', '6.4668', '4.3591', '6.06692', '3.7068', '6.06791', '3.4313', '3.9731', '5.6377', '5.5754', '5.5493', '5.1399', '5.8981', '5.422', '2.5654', '5.72629', '1.76795', '5.41732', '1.01118', '4.04183', '11.0177', '10.799', '12.8876', '11.7423', '11.4632', '6.57891', '4.64901', '4.86337', '9.32602', '4.71304', '4.73425', '3.32515', '2.53464', '5.29537', '4.32234', '2.89289', '4.8045', '5.27475', '4.3709', '4.461', '4.47128', '4.2948', '3.78897', '4.4585', '4.5648', '3.4182', '5.0371', '5.10789', '2.41253', '6.14487', '7.5138', '7.8069', '8.9767', '10.662', '10.2821', '10.888', '10.9054', '11.3727', '11.6323', '11.8513', '11.9369', '12.1233', '12.3856', '12.1329', '12.4668', '12.774', '12.12', '13.1235', '13.4396', '11.9202', '13.7603', '11.8034', '11.8509', '13.8518', '11.8708', '14.3167', '12.2471', '14.5596', '11.9812', '14.5583', '11.9788', '14.9779', '12.1506', '15.1542', '12.3339', '15.3087', '13.3335', '12.6072', '15.1', '12.8429', '14.7586', '12.7285', '14.5135', '12.8268', '14.4327', '13.0544', '14.5564', '14.9305', '14.7458', '15.6115', '13.6145', '14.2326', '15.7131', '13.2153', '13.7348', '25.5582', '14.3359', '12.7801', '21.6575', '16.8883', '12.8374', '15.538', '18.7478', '11.9328', '18.442', '19.1406', '12.0175', '16.5877', '19.1053', '19.2497', '13.1138', '9.49887', '8.0037', '12.1439', '12.4739', '7.91342', '12.5977', '8.19216',…
name.category id: atom_type_scat
name.object id: Cromer_Mann_a3
type.container: Single
type.contents: Real
type.purpose: Number
type.source: Assigned
units.code: none
subclass of: ATOM TYPE SCAT
subclass of: Assigned
subclass of: Number
subclass of: Real
subclass of: Single

atom type scat.Cromer Mann a4
type: Class
pref label: _atom_type_scat.Cromer_Mann_a4
alias.definition id: ['_atom_type_scat_Cromer_Mann_a4', '_atom_type.scat_Cromer_Mann_a4']
definition.id: _atom_type_scat.Cromer_Mann_a4
definition.update: 2023-06-03
description.text: The set of data items used to define Cromer-Mann coefficients for generation of (0.0 < s < 2.0 Å^-1^) X-ray scattering factors. f(s) = c + Sum(a~i~ * exp(-b~i~ * s^2^), i=1:4) where s = sin(θ)/λ and θ is the diffraction angle and λ is the wavelength of the incident radiation in angstroms. Ref: International Tables for X-ray Crystallography, Vol. IV (1974) Table 2.2B or International Tables for Crystallography, Vol. C (1991) Tables 6.1.1.4 and 6.1.1.5
enumeration.def index id: _atom_type.symbol
enumeration default.index: ['H', 'D', 'H1-', 'He', 'Li', 'Li1+', 'Be', 'Be2+', 'B', 'C', 'N', 'O', 'O1-', 'F', 'F1-', 'Ne', 'Na', 'Na1+', 'Mg', 'Mg2+', 'Al', 'Al3+', 'Si', 'Si4+', 'P', 'S', 'Cl', 'Cl1-', 'Ar', 'K', 'K1+', 'Ca', 'Ca2+', 'Sc', 'Sc3+', 'Ti', 'Ti2+', 'Ti3+', 'Ti4+', 'V', 'V2+', 'V3+', 'V5+', 'Cr', 'Cr2+', 'Cr3+', 'Mn', 'Mn2+', 'Mn3+', 'Mn4+', 'Fe', 'Fe2+', 'Fe3+', 'Co', 'Co2+', 'Co3+', 'Ni', 'Ni2+', 'Ni3+', 'Cu', 'Cu1+', 'Cu2+', 'Zn', 'Zn2+', 'Ga', 'Ga3+', 'Ge', 'Ge4+', 'As', 'Se', 'Br', 'Br1-', 'Kr', 'Rb', 'Rb1+', 'Sr', 'Sr2+', 'Y', 'Y3+', 'Zr', 'Zr4+', 'Nb', 'Nb3+', 'Nb5+', 'Mo', 'Mo3+', 'Mo5+', 'Mo6+', 'Tc', 'Ru', 'Ru3+', 'Ru4+', 'Rh', 'Rh3+', 'Rh4+', 'Pd', 'Pd2+', 'Pd4+', 'Ag', 'Ag1+', 'Ag2+', 'Cd', 'Cd2+', 'In', 'In3+', 'Sn', 'Sn2+', 'Sn4+', 'Sb', 'Sb3+', 'Sb5+', 'Te', 'I', 'I1-', 'Xe', 'Cs', 'Cs1+', 'Ba', 'Ba2+', 'La', 'La3+', 'Ce', 'Ce3+', 'Ce4+', 'Pr', 'Pr3+', 'Pr4+', 'Nd', 'Nd3+', 'Pm', 'Sm', 'Sm3+', 'Eu', 'Eu2+', 'Eu3+', 'Gd', 'Gd3+', 'Tb', 'Tb3+', 'Dy', 'Dy3+', 'Ho', 'Ho3+', 'Er', 'Er3+', 'Tm', 'Tm3+', 'Yb', 'Yb2+', 'Yb3+', 'Lu', 'Lu3+', 'Hf', 'Hf4+', 'Ta', 'Ta5+', 'W', 'W6+', 'Re', 'Os', 'Os4+', 'Ir', 'Ir3+', 'Ir4+', 'Pt', 'Pt2+', 'Pt4+', 'Au', 'Au1+', 'Au3+', 'Hg', 'Hg1+', 'Hg2+', 'Tl', 'Tl1+', 'Tl3+', 'Pb', 'Pb2+', 'Pb4+', 'Bi', 'Bi3+', 'Bi5+', 'Po', 'At', 'Rn', 'Fr', 'Ra', 'Ra2+', 'Ac', 'Ac3+', 'Th', 'Th4+', 'Pa', 'U', 'U3+', 'U4+', 'U6+', 'Np', 'Np3+', 'Np4+', 'Np6+', 'Pu', 'Pu3+', 'Pu4+', 'Pu6+', 'Am', 'Cm', 'Bk', 'Cf']
enumeration default.value: ['.04081', '.04081', '.116973', '0.178', '.4653', '.1563', '.7029', '.1647', '.7068', '.865', '1.1663', '.867', '-20.307', '1.0243', '.940706', '1.1251', '1.1128', '1.0032', '2.3073', '.8497', '1.9646', '.528137', '1.541', '.41653', '1.4908', '1.5863', '1.6455', '2.3386', '1.6442', '.8659', '1.1915', '1.0211', '.8537', '1.468', '1.57936', '1.9021', '.087899', '1.92134', '1.5208', '2.0571', '.0223', '.016865', '-9.576', '1.4922', '.509107', '.113575', '2.2441', '.2184', '.323613', '.054447', '2.3045', '.4399', '.0724', '2.3488', '.7108', '.725591', '2.38', '.9773', '.847114', '1.6735', '1.5578', '1.14523', '2.41', '1.394', '2.9623', '1.0066', '3.683', '.859041', '4.2779', '4.3543', '3.9851', '3.7272', '3.5375', '1.5292', '2.7817', '2.6694', '-34.193', '3.26588', '-33.108', '3.65721', '-2.6479', '3.53346', '1.94715', '.337905', '3.7429', '2.30951', '.740625', '0.', '2.71263', '1.56756', '3.00964', '2.18535', '1.28918', '-6.1989', '-5.6526', '.605844', '0.', '-7.9492', '1.0463', '.357534', '0.', '1.6029', '0.', '2.0396', '0.', '2.4663', '.487', '.0193', '2.6827', '.288753', '0.', '2.5239', '2.2735', '2.8868', '1.99', '1.4953', '.9615', '2.6959', '.773634', '3.28719', '.336048', '3.33049', '.612376', '.144583', '2.82428', '.97518', '.296689', '2.85137', '1.51031', '2.87516', '2.89604', '2.71488', '2.9227', '3.87243', '3.26503', '3.54545', '3.7149', '2.95354', '3.773', '2.96577', '4.50073', '3.63837', '4.93676', '2.98233', '5.17379', '2.98706', '5.38348', '2.98963', '5.14657', '5.47647', '3.71601', '5.59415', '4.30013', '5.59927', '4.76492', '5.38695', '5.11982', '5.06412', '5.44174', '5.67589', '5.06795', '5.83377', '5.82008', '5.53672', '5.7837', '6.35234', '5.92034', '5.86', '6.58077', '6.52354', '5.9676', '6.48216', '6.89912', '5.52593', '6.82847', '7.00574', '5.9696', '7.01107', '6.96886', '6.4692', '7.10295', '6.91555', '7.02588', '7.42518', '7.4433', '2.11253', '3.21097', '7.65078', '4.08655', '7.05545', '4.80703', '5.29444', '4.17287', '4.1880', '5.37073', '4.798…
name.category id: atom_type_scat
name.object id: Cromer_Mann_a4
type.container: Single
type.contents: Real
type.purpose: Number
type.source: Assigned
units.code: none
subclass of: ATOM TYPE SCAT
subclass of: Assigned
subclass of: Number
subclass of: Real
subclass of: Single

atom type scat.Cromer Mann b1
type: Class
pref label: _atom_type_scat.Cromer_Mann_b1
alias.definition id: ['_atom_type_scat_Cromer_Mann_b1', '_atom_type.scat_Cromer_Mann_b1']
definition.id: _atom_type_scat.Cromer_Mann_b1
definition.update: 2023-06-03
description.text: The set of data items used to define Cromer-Mann coefficients for generation of (0.0 < s < 2.0 Å^-1^) X-ray scattering factors. f(s) = c + Sum(a~i~ * exp(-b~i~ * s^2^), i=1:4) where s = sin(θ)/λ and θ is the diffraction angle and λ is the wavelength of the incident radiation in angstroms. Ref: International Tables for X-ray Crystallography, Vol. IV (1974) Table 2.2B or International Tables for Crystallography, Vol. C (1991) Tables 6.1.1.4 and 6.1.1.5
enumeration.def index id: _atom_type.symbol
enumeration default.index: ['H', 'D', 'H1-', 'He', 'Li', 'Li1+', 'Be', 'Be2+', 'B', 'C', 'N', 'O', 'O1-', 'F', 'F1-', 'Ne', 'Na', 'Na1+', 'Mg', 'Mg2+', 'Al', 'Al3+', 'Si', 'Si4+', 'P', 'S', 'Cl', 'Cl1-', 'Ar', 'K', 'K1+', 'Ca', 'Ca2+', 'Sc', 'Sc3+', 'Ti', 'Ti2+', 'Ti3+', 'Ti4+', 'V', 'V2+', 'V3+', 'V5+', 'Cr', 'Cr2+', 'Cr3+', 'Mn', 'Mn2+', 'Mn3+', 'Mn4+', 'Fe', 'Fe2+', 'Fe3+', 'Co', 'Co2+', 'Co3+', 'Ni', 'Ni2+', 'Ni3+', 'Cu', 'Cu1+', 'Cu2+', 'Zn', 'Zn2+', 'Ga', 'Ga3+', 'Ge', 'Ge4+', 'As', 'Se', 'Br', 'Br1-', 'Kr', 'Rb', 'Rb1+', 'Sr', 'Sr2+', 'Y', 'Y3+', 'Zr', 'Zr4+', 'Nb', 'Nb3+', 'Nb5+', 'Mo', 'Mo3+', 'Mo5+', 'Mo6+', 'Tc', 'Ru', 'Ru3+', 'Ru4+', 'Rh', 'Rh3+', 'Rh4+', 'Pd', 'Pd2+', 'Pd4+', 'Ag', 'Ag1+', 'Ag2+', 'Cd', 'Cd2+', 'In', 'In3+', 'Sn', 'Sn2+', 'Sn4+', 'Sb', 'Sb3+', 'Sb5+', 'Te', 'I', 'I1-', 'Xe', 'Cs', 'Cs1+', 'Ba', 'Ba2+', 'La', 'La3+', 'Ce', 'Ce3+', 'Ce4+', 'Pr', 'Pr3+', 'Pr4+', 'Nd', 'Nd3+', 'Pm', 'Sm', 'Sm3+', 'Eu', 'Eu2+', 'Eu3+', 'Gd', 'Gd3+', 'Tb', 'Tb3+', 'Dy', 'Dy3+', 'Ho', 'Ho3+', 'Er', 'Er3+', 'Tm', 'Tm3+', 'Yb', 'Yb2+', 'Yb3+', 'Lu', 'Lu3+', 'Hf', 'Hf4+', 'Ta', 'Ta5+', 'W', 'W6+', 'Re', 'Os', 'Os4+', 'Ir', 'Ir3+', 'Ir4+', 'Pt', 'Pt2+', 'Pt4+', 'Au', 'Au1+', 'Au3+', 'Hg', 'Hg1+', 'Hg2+', 'Tl', 'Tl1+', 'Tl3+', 'Pb', 'Pb2+', 'Pb4+', 'Bi', 'Bi3+', 'Bi5+', 'Po', 'At', 'Rn', 'Fr', 'Ra', 'Ra2+', 'Ac', 'Ac3+', 'Th', 'Th4+', 'Pa', 'U', 'U3+', 'U4+', 'U6+', 'Np', 'Np3+', 'Np4+', 'Np6+', 'Pu', 'Pu3+', 'Pu4+', 'Pu6+', 'Am', 'Cm', 'Bk', 'Cf']
enumeration default.value: ['10.5109', '10.5109', '53.1368', '9.1037', '3.9546', '4.6237', '43.6427', '.0027', '23.2185', '20.8439', '.0057', '13.2771', '12.8573', '10.2825', '5.27756', '8.4042', '3.285', '2.6671', '2.8275', '2.1676', '3.0387', '1.93816', '2.4386', '1.64167', '1.9067', '1.4679', '.0104', '.0066', '0.9072', '12.7949', '12.6331', '10.4421', '-.0074', '9.0213', '.29854', '7.8508', '7.5243', '.22061', '.178847', '6.8657', '6.8818', '6.39535', '.679003', '6.1038', '5.66078', '5.59463', '5.3409', '5.2796', '4.91797', '4.8485', '4.7611', '4.6538', '4.6147', '4.2791', '4.1231', '3.90969', '3.8785', '3.6766', '3.5477', '3.5828', '3.3669', '3.37484', '3.2655', '2.9946', '3.0669', '2.81262', '2.8509', '2.53718', '2.6345', '2.4098', '2.1723', '2.2059', '1.9384', '1.7888', '1.7139', '1.5564', '1.4907', '1.4029', '1.35417', '1.27618', '1.2148', '1.18865', '.019175', '1.12446', '.2772', '.014734', '.014345', '1.03649', '.864132', '.80852', '.847329', '.844582', '.751536', '.764252', '.760825', '.698655', '.696219', '.683839', '.6446', '.646179', '.645643', '.5946', '.597922', '.5476', '.551522', '5.8303', '.5036', '5.764', '5.3034', '.467196', '5.44853', '4.81742', '4.347', '4.3579', '3.9282', '3.569', '3.552', '3.216', '3.21367', '2.94817', '2.9207', '2.81219', '2.77691', '2.65941', '2.77393', '2.6452', '2.54467', '2.66248', '2.52722', '2.5627', '2.47274', '2.31641', '2.3879', '2.27783', '2.22258', '2.25341', '2.13553', '2.24256', '2.05601', '2.1802', '1.9804', '2.07051', '1.91072', '2.07356', '1.84659', '2.02859', '1.78711', '1.9889', '1.78503', '1.73272', '1.90182', '1.68216', '1.83262', '1.59136', '1.77333', '1.50711', '1.72029', '1.42755', '1.67191', '1.62903', '1.37113', '1.59279', '1.34323', '1.30923', '1.51293', '1.32927', '1.24813', '.4611', '1.35321', '1.2199', '.545', '1.39507', '1.21152', '.65515', '1.4711', '1.1008', '.6902', '1.3366', '1.00566', '.704', '1.2356', '.91654', '.700999', '.685870', '.6631', '.646453', '.616341', '.604909', '.589092', '.579689', '.563359', '.555054…
name.category id: atom_type_scat
name.object id: Cromer_Mann_b1
type.container: Single
type.contents: Real
type.purpose: Number
type.source: Assigned
units.code: angstrom_squared
subclass of: ATOM TYPE SCAT
subclass of: Assigned
subclass of: Number
subclass of: Real
subclass of: Single

atom type scat.Cromer Mann b2
type: Class
pref label: _atom_type_scat.Cromer_Mann_b2
alias.definition id: ['_atom_type_scat_Cromer_Mann_b2', '_atom_type.scat_Cromer_Mann_b2']
definition.id: _atom_type_scat.Cromer_Mann_b2
definition.update: 2023-06-03
description.text: The set of data items used to define Cromer-Mann coefficients for generation of (0.0 < s < 2.0 Å^-1^) X-ray scattering factors. f(s) = c + Sum(a~i~ * exp(-b~i~ * s^2^), i=1:4) where s = sin(θ)/λ and θ is the diffraction angle and λ is the wavelength of the incident radiation in angstroms. Ref: International Tables for X-ray Crystallography, Vol. IV (1974) Table 2.2B or International Tables for Crystallography, Vol. C (1991) Tables 6.1.1.4 and 6.1.1.5
enumeration.def index id: _atom_type.symbol
enumeration default.index: ['H', 'D', 'H1-', 'He', 'Li', 'Li1+', 'Be', 'Be2+', 'B', 'C', 'N', 'O', 'O1-', 'F', 'F1-', 'Ne', 'Na', 'Na1+', 'Mg', 'Mg2+', 'Al', 'Al3+', 'Si', 'Si4+', 'P', 'S', 'Cl', 'Cl1-', 'Ar', 'K', 'K1+', 'Ca', 'Ca2+', 'Sc', 'Sc3+', 'Ti', 'Ti2+', 'Ti3+', 'Ti4+', 'V', 'V2+', 'V3+', 'V5+', 'Cr', 'Cr2+', 'Cr3+', 'Mn', 'Mn2+', 'Mn3+', 'Mn4+', 'Fe', 'Fe2+', 'Fe3+', 'Co', 'Co2+', 'Co3+', 'Ni', 'Ni2+', 'Ni3+', 'Cu', 'Cu1+', 'Cu2+', 'Zn', 'Zn2+', 'Ga', 'Ga3+', 'Ge', 'Ge4+', 'As', 'Se', 'Br', 'Br1-', 'Kr', 'Rb', 'Rb1+', 'Sr', 'Sr2+', 'Y', 'Y3+', 'Zr', 'Zr4+', 'Nb', 'Nb3+', 'Nb5+', 'Mo', 'Mo3+', 'Mo5+', 'Mo6+', 'Tc', 'Ru', 'Ru3+', 'Ru4+', 'Rh', 'Rh3+', 'Rh4+', 'Pd', 'Pd2+', 'Pd4+', 'Ag', 'Ag1+', 'Ag2+', 'Cd', 'Cd2+', 'In', 'In3+', 'Sn', 'Sn2+', 'Sn4+', 'Sb', 'Sb3+', 'Sb5+', 'Te', 'I', 'I1-', 'Xe', 'Cs', 'Cs1+', 'Ba', 'Ba2+', 'La', 'La3+', 'Ce', 'Ce3+', 'Ce4+', 'Pr', 'Pr3+', 'Pr4+', 'Nd', 'Nd3+', 'Pm', 'Sm', 'Sm3+', 'Eu', 'Eu2+', 'Eu3+', 'Gd', 'Gd3+', 'Tb', 'Tb3+', 'Dy', 'Dy3+', 'Ho', 'Ho3+', 'Er', 'Er3+', 'Tm', 'Tm3+', 'Yb', 'Yb2+', 'Yb3+', 'Lu', 'Lu3+', 'Hf', 'Hf4+', 'Ta', 'Ta5+', 'W', 'W6+', 'Re', 'Os', 'Os4+', 'Ir', 'Ir3+', 'Ir4+', 'Pt', 'Pt2+', 'Pt4+', 'Au', 'Au1+', 'Au3+', 'Hg', 'Hg1+', 'Hg2+', 'Tl', 'Tl1+', 'Tl3+', 'Pb', 'Pb2+', 'Pb4+', 'Bi', 'Bi3+', 'Bi5+', 'Po', 'At', 'Rn', 'Fr', 'Ra', 'Ra2+', 'Ac', 'Ac3+', 'Th', 'Th4+', 'Pa', 'U', 'U3+', 'U4+', 'U6+', 'Np', 'Np3+', 'Np4+', 'Np6+', 'Pu', 'Pu3+', 'Pu4+', 'Pu6+', 'Am', 'Cm', 'Bk', 'Cf']
enumeration default.value: ['26.1257', '26.1257', '15.187', '3.3568', '1.0524', '1.9557', '1.8623', '.8313', '1.021', '10.2075', '9.8933', '5.7011', '4.17236', '4.2944', '14.7353', '3.4262', '8.8422', '6.1153', '79.2611', '4.7542', '.7426', '4.14553', '32.3337', '3.43757', '27.157', '22.2151', '1.1662', '1.1717', '14.8407', '.7748', '.7674', '.6599', '.6089', '.5729', '7.9629', '.5', '.457585', '7.04716', '6.67018', '.4385', '.4409', '.383349', '5.40135', '.392', '.344261', '.334393', '.3432', '.3435', '.294393', '.283303', '.3072', '.3053', '.3005', '.2784', '.2726', '.238668', '.2565', '.2449', '.22314', '.247', '.2274', '.244078', '.2333', '.2031', '.2412', '.22789', '.2516', '.205855', '.2647', '.2726', '16.5796', '19.3345', '16.5623', '17.3151', '14.7957', '14.0988', '12.6963', '12.8006', '11.2145', '11.916', '10.1483', '11.766', '1.13305', '.028781', '1.0958', '1.03031', '1.02238', '8.48061', '8.14487', '8.43467', '8.37164', '8.12534', '8.21758', '7.84438', '7.62436', '7.98929', '7.55573', '7.14833', '7.4726', '7.19123', '7.18544', '6.9089', '6.80639', '6.3776', '6.3247', '.5031', '5.8378', '.4655', '.4607', '5.22126', '.467973', '.420885', '.3814', '.3815', '0.344', '.3107', '.3086', '.2756', '.28331', '.244475', '.250698', '.226836', '.23154', '.21885', '.222087', '.214299', '.202481', '.210628', '.199237', '0.202088', '.196451', '.174081', '.1942', '.17353', '.16394', '.181951', '.155525', '.196143', '.149525', '.202172', '.143384', '.19794', '.139358', '.223545', '.13729', '.238849', '.136974', '.25711', '.15997', '.13879', '9.98519', '.142292', '9.5999', '.128903', '9.37046', '.116741', '9.2259', '.104621', '9.09227', '8.97948', '6.84706', '8.86553', '7.10909', '6.71983', '8.81174', '7.38979', '6.60834', '8.6216', '7.7395', '6.82872', '8.4484', '7.65105', '7.05639', '8.70751', '.517394', '6.53852', '2.3576', '.488383', '6.10926', '2.9238', '6.24149', '.039042', '3.55078', '3.97458', '4.0691', '4.17619', '3.87135', '3.57670', '3.65155', '3.41437', '3.46204', '3.24498', '3.41519', '3…
name.category id: atom_type_scat
name.object id: Cromer_Mann_b2
type.container: Single
type.contents: Real
type.purpose: Number
type.source: Assigned
units.code: angstrom_squared
subclass of: ATOM TYPE SCAT
subclass of: Assigned
subclass of: Number
subclass of: Real
subclass of: Single

atom type scat.Cromer Mann b3
type: Class
pref label: _atom_type_scat.Cromer_Mann_b3
alias.definition id: ['_atom_type_scat_Cromer_Mann_b3', '_atom_type.scat_Cromer_Mann_b3']
definition.id: _atom_type_scat.Cromer_Mann_b3
definition.update: 2023-06-03
description.text: The set of data items used to define Cromer-Mann coefficients for generation of (0.0 < s < 2.0 Å^-1^) X-ray scattering factors. f(s) = c + Sum(a~i~ * exp(-b~i~ * s^2^), i=1:4) where s = sin(θ)/λ and θ is the diffraction angle and λ is the wavelength of the incident radiation in angstroms. Ref: International Tables for X-ray Crystallography, Vol. IV (1974) Table 2.2B or International Tables for Crystallography, Vol. C (1991) Tables 6.1.1.4 and 6.1.1.5
enumeration.def index id: _atom_type.symbol
enumeration default.index: ['H', 'D', 'H1-', 'He', 'Li', 'Li1+', 'Be', 'Be2+', 'B', 'C', 'N', 'O', 'O1-', 'F', 'F1-', 'Ne', 'Na', 'Na1+', 'Mg', 'Mg2+', 'Al', 'Al3+', 'Si', 'Si4+', 'P', 'S', 'Cl', 'Cl1-', 'Ar', 'K', 'K1+', 'Ca', 'Ca2+', 'Sc', 'Sc3+', 'Ti', 'Ti2+', 'Ti3+', 'Ti4+', 'V', 'V2+', 'V3+', 'V5+', 'Cr', 'Cr2+', 'Cr3+', 'Mn', 'Mn2+', 'Mn3+', 'Mn4+', 'Fe', 'Fe2+', 'Fe3+', 'Co', 'Co2+', 'Co3+', 'Ni', 'Ni2+', 'Ni3+', 'Cu', 'Cu1+', 'Cu2+', 'Zn', 'Zn2+', 'Ga', 'Ga3+', 'Ge', 'Ge4+', 'As', 'Se', 'Br', 'Br1-', 'Kr', 'Rb', 'Rb1+', 'Sr', 'Sr2+', 'Y', 'Y3+', 'Zr', 'Zr4+', 'Nb', 'Nb3+', 'Nb5+', 'Mo', 'Mo3+', 'Mo5+', 'Mo6+', 'Tc', 'Ru', 'Ru3+', 'Ru4+', 'Rh', 'Rh3+', 'Rh4+', 'Pd', 'Pd2+', 'Pd4+', 'Ag', 'Ag1+', 'Ag2+', 'Cd', 'Cd2+', 'In', 'In3+', 'Sn', 'Sn2+', 'Sn4+', 'Sb', 'Sb3+', 'Sb5+', 'Te', 'I', 'I1-', 'Xe', 'Cs', 'Cs1+', 'Ba', 'Ba2+', 'La', 'La3+', 'Ce', 'Ce3+', 'Ce4+', 'Pr', 'Pr3+', 'Pr4+', 'Nd', 'Nd3+', 'Pm', 'Sm', 'Sm3+', 'Eu', 'Eu2+', 'Eu3+', 'Gd', 'Gd3+', 'Tb', 'Tb3+', 'Dy', 'Dy3+', 'Ho', 'Ho3+', 'Er', 'Er3+', 'Tm', 'Tm3+', 'Yb', 'Yb2+', 'Yb3+', 'Lu', 'Lu3+', 'Hf', 'Hf4+', 'Ta', 'Ta5+', 'W', 'W6+', 'Re', 'Os', 'Os4+', 'Ir', 'Ir3+', 'Ir4+', 'Pt', 'Pt2+', 'Pt4+', 'Au', 'Au1+', 'Au3+', 'Hg', 'Hg1+', 'Hg2+', 'Tl', 'Tl1+', 'Tl3+', 'Pb', 'Pb2+', 'Pb4+', 'Bi', 'Bi3+', 'Bi5+', 'Po', 'At', 'Rn', 'Fr', 'Ra', 'Ra2+', 'Ac', 'Ac3+', 'Th', 'Th4+', 'Pa', 'U', 'U3+', 'U4+', 'U6+', 'Np', 'Np3+', 'Np4+', 'Np6+', 'Pu', 'Pu3+', 'Pu4+', 'Pu6+', 'Am', 'Cm', 'Bk', 'Cf']
enumeration default.value: ['3.14236', '3.14236', '186.576', '22.9276', '85.3905', '.6316', '103.483', '2.2758', '60.3498', '.5687', '28.9975', '.3239', '47.0179', '.2615', '.442258', '0.2306', '.3136', '.2001', '.3808', '.185', '31.5472', '.228753', '.6785', '.2149', '.526', '.2536', '18.5194', '19.5424', '43.8983', '213.187', '-.002', '85.7484', '10.3116', '136.108', '-.28604', '35.6338', '19.5361', '-.15762', '-.29263', '26.8938', '20.3004', '15.1908', '9.97278', '20.2626', '13.3075', '12.8288', '17.8674', '14.343', '10.8171', '10.4852', '15.3535', '12.0546', '11.6729', '13.5359', '10.2443', '8.35583', '12.1763', '8.873', '7.64468', '11.3966', '8.6625', '7.9876', '10.3163', '7.0826', '10.7805', '6.36441', '11.4468', '5.47913', '12.9479', '15.2372', '.2609', '.2871', '0.2261', '.2748', '.1603', '.1664', '24.5651', '.125599', '22.6599', '.117622', '21.6054', '.204785', '10.1621', '9.28206', '11.004', '9.53659', '8.78809', '.058881', '21.5707', '24.7997', '.017662', '.036495', '25.8749', '21.2487', '19.3317', '25.2052', '22.5057', '17.9144', '24.6605', '21.7326', '21.4072', '24.7008', '20.2521', '25.8499', '17.3595', '26.8909', '23.3752', '14.0049', '27.9074', '19.5902', '14.1259', '28.5284', '27.766', '29.5259', '26.4659', '24.3879', '23.7128', '20.2073', '20.0558', '18.7726', '17.8211', '17.6083', '16.5408', '15.7992', '16.7669', '15.323', '14.8137', '15.885', '14.1783', '15.1009', '14.3996', '12.1571', '13.7546', '11.6096', '11.311', '12.9331', '10.5782', '12.6648', '10.0499', '12.1899', '9.34972', '11.4407', '8.80018', '11.3604', '8.36225', '10.9975', '7.96778', '10.6647', '8.18304', '7.64412', '.261033', '7.33727', '.275116', '6.76232', '.295977', '6.31524', '.321703', '5.93667', '.3505', '.382661', '.165191', '.417916', '.204633', '.167252', '.424593', '.263297', '.16864', '1.4826', '.356752', '.212867', '1.5729', '.443378', '.284738', '1.96347', '7.43463', '.219074', '8.618', '6.7727', '.147041', '8.7937', '.469999', '5.71414', '9.55642', '11.3824', '14.0422', '23.1052', '19.9887', '12…
name.category id: atom_type_scat
name.object id: Cromer_Mann_b3
type.container: Single
type.contents: Real
type.purpose: Number
type.source: Assigned
units.code: angstrom_squared
subclass of: ATOM TYPE SCAT
subclass of: Assigned
subclass of: Number
subclass of: Real
subclass of: Single

atom type scat.Cromer Mann b4
type: Class
pref label: _atom_type_scat.Cromer_Mann_b4
alias.definition id: ['_atom_type_scat_Cromer_Mann_b4', '_atom_type.scat_Cromer_Mann_b4']
definition.id: _atom_type_scat.Cromer_Mann_b4
definition.update: 2023-06-03
description.text: The set of data items used to define Cromer-Mann coefficients for generation of (0.0 < s < 2.0 Å^-1^) X-ray scattering factors. f(s) = c + Sum(a~i~ * exp(-b~i~ * s^2^), i=1:4) where s = sin(θ)/λ and θ is the diffraction angle and λ is the wavelength of the incident radiation in angstroms. Ref: International Tables for X-ray Crystallography, Vol. IV (1974) Table 2.2B or International Tables for Crystallography, Vol. C (1991) Tables 6.1.1.4 and 6.1.1.5
enumeration.def index id: _atom_type.symbol
enumeration default.index: ['H', 'D', 'H1-', 'He', 'Li', 'Li1+', 'Be', 'Be2+', 'B', 'C', 'N', 'O', 'O1-', 'F', 'F1-', 'Ne', 'Na', 'Na1+', 'Mg', 'Mg2+', 'Al', 'Al3+', 'Si', 'Si4+', 'P', 'S', 'Cl', 'Cl1-', 'Ar', 'K', 'K1+', 'Ca', 'Ca2+', 'Sc', 'Sc3+', 'Ti', 'Ti2+', 'Ti3+', 'Ti4+', 'V', 'V2+', 'V3+', 'V5+', 'Cr', 'Cr2+', 'Cr3+', 'Mn', 'Mn2+', 'Mn3+', 'Mn4+', 'Fe', 'Fe2+', 'Fe3+', 'Co', 'Co2+', 'Co3+', 'Ni', 'Ni2+', 'Ni3+', 'Cu', 'Cu1+', 'Cu2+', 'Zn', 'Zn2+', 'Ga', 'Ga3+', 'Ge', 'Ge4+', 'As', 'Se', 'Br', 'Br1-', 'Kr', 'Rb', 'Rb1+', 'Sr', 'Sr2+', 'Y', 'Y3+', 'Zr', 'Zr4+', 'Nb', 'Nb3+', 'Nb5+', 'Mo', 'Mo3+', 'Mo5+', 'Mo6+', 'Tc', 'Ru', 'Ru3+', 'Ru4+', 'Rh', 'Rh3+', 'Rh4+', 'Pd', 'Pd2+', 'Pd4+', 'Ag', 'Ag1+', 'Ag2+', 'Cd', 'Cd2+', 'In', 'In3+', 'Sn', 'Sn2+', 'Sn4+', 'Sb', 'Sb3+', 'Sb5+', 'Te', 'I', 'I1-', 'Xe', 'Cs', 'Cs1+', 'Ba', 'Ba2+', 'La', 'La3+', 'Ce', 'Ce3+', 'Ce4+', 'Pr', 'Pr3+', 'Pr4+', 'Nd', 'Nd3+', 'Pm', 'Sm', 'Sm3+', 'Eu', 'Eu2+', 'Eu3+', 'Gd', 'Gd3+', 'Tb', 'Tb3+', 'Dy', 'Dy3+', 'Ho', 'Ho3+', 'Er', 'Er3+', 'Tm', 'Tm3+', 'Yb', 'Yb2+', 'Yb3+', 'Lu', 'Lu3+', 'Hf', 'Hf4+', 'Ta', 'Ta5+', 'W', 'W6+', 'Re', 'Os', 'Os4+', 'Ir', 'Ir3+', 'Ir4+', 'Pt', 'Pt2+', 'Pt4+', 'Au', 'Au1+', 'Au3+', 'Hg', 'Hg1+', 'Hg2+', 'Tl', 'Tl1+', 'Tl3+', 'Pb', 'Pb2+', 'Pb4+', 'Bi', 'Bi3+', 'Bi5+', 'Po', 'At', 'Rn', 'Fr', 'Ra', 'Ra2+', 'Ac', 'Ac3+', 'Th', 'Th4+', 'Pa', 'U', 'U3+', 'U4+', 'U6+', 'Np', 'Np3+', 'Np4+', 'Np6+', 'Pu', 'Pu3+', 'Pu4+', 'Pu6+', 'Am', 'Cm', 'Bk', 'Cf']
enumeration default.value: ['57.7997', '57.7997', '3.56709', '0.9821', '168.261', '10.0953', '.542', '5.1146', '.1403', '51.6512', '.5826', '32.9089', '-.01404', '26.1476', '47.3437', '21.7814', '129.424', '14.039', '7.1937', '10.1411', '85.0886', '8.28524', '81.6937', '6.65365', '68.1645', '56.172', '47.7784', '60.4486', '33.3929', '41.6841', '31.9128', '178.437', '25.9905', '51.3531', '16.0662', '116.105', '61.6558', '15.9768', '12.9464', '102.478', '115.122', '63.969', '.940464', '98.7399', '32.4224', '32.8761', '83.7543', '41.3235', '24.1281', '27.573', '76.8805', '31.2809', '38.5566', '71.1692', '25.6466', '18.3491', '66.3421', '22.1626', '16.9673', '64.8126', '25.8487', '19.897', '58.7097', '18.0995', '61.4135', '14.4122', '54.7625', '11.603', '47.7972', '43.8163', '41.4328', '58.1535', '39.3972', '164.934', '31.2087', '132.376', '-.0138', '104.354', '-.01319', '87.6627', '-.10276', '69.7957', '28.3389', '25.7228', '61.6584', '26.6307', '23.3452', '0.', '86.8472', '94.2928', '22.887', '20.8504', '98.6062', '-.01036', '-.0102', '76.8986', '0.', '.005127', '99.8156', '66.1147', '0.', '87.4825', '0.', '92.8029', '0.', '83.9571', '62.2061', '-.7583', '75.2825', '55.5113', '0.', '70.8403', '66.8776', '84.9304', '64.2658', '213.904', '59.4565', '167.202', '51.746', '133.124', '54.9453', '127.113', '43.1692', '62.2355', '143.644', '36.4065', '45.4643', '137.903', '30.8717', '132.721', '128.007', '24.8242', '123.174', '26.5156', '22.9966', '101.398', '21.7029', '115.362', '21.2773', '111.874', '19.581', '92.6566', '18.5908', '105.703', '17.8974', '102.961', '17.2922', '100.417', '20.39', '16.8153', '84.3298', '16.3535', '72.029', '14.0366', '63.3644', '12.4244', '57.056', '11.1972', '52.0861', '48.1647', '18.003', '45.0011', '20.3254', '17.4911', '38.6103', '22.9426', '16.9392', '36.3956', '26.4043', '18.659', '38.3246', '28.2262', '20.7482', '45.8149', '28.8482', '17.2114', '47.2579', '23.8132', '14.714', '48.0093', '20.3185', '12.8285', '47.0045', '45.4715', '44.2473', '150.645', '142.325', '…
name.category id: atom_type_scat
name.object id: Cromer_Mann_b4
type.container: Single
type.contents: Real
type.purpose: Number
type.source: Assigned
units.code: angstrom_squared
subclass of: ATOM TYPE SCAT
subclass of: Assigned
subclass of: Number
subclass of: Real
subclass of: Single

atom type scat.Cromer Mann c
type: Class
pref label: _atom_type_scat.Cromer_Mann_c
alias.definition id: ['_atom_type_scat_Cromer_Mann_c', '_atom_type.scat_Cromer_Mann_c']
definition.id: _atom_type_scat.Cromer_Mann_c
definition.update: 2023-06-03
description.text: The set of data items used to define Cromer-Mann coefficients for generation of (0.0 < s < 2.0 Å^-1^) X-ray scattering factors. f(s) = c + Sum(a~i~ * exp(-b~i~ * s^2^), i=1:4) where s = sin(θ)/λ and θ is the diffraction angle and λ is the wavelength of the incident radiation in angstroms. Ref: International Tables for X-ray Crystallography, Vol. IV (1974) Table 2.2B or International Tables for Crystallography, Vol. C (1991) Tables 6.1.1.4 and 6.1.1.5
enumeration.def index id: _atom_type.symbol
enumeration default.index: ['H', 'D', 'H1-', 'He', 'Li', 'Li1+', 'Be', 'Be2+', 'B', 'C', 'N', 'O', 'O1-', 'F', 'F1-', 'Ne', 'Na', 'Na1+', 'Mg', 'Mg2+', 'Al', 'Al3+', 'Si', 'Si4+', 'P', 'S', 'Cl', 'Cl1-', 'Ar', 'K', 'K1+', 'Ca', 'Ca2+', 'Sc', 'Sc3+', 'Ti', 'Ti2+', 'Ti3+', 'Ti4+', 'V', 'V2+', 'V3+', 'V5+', 'Cr', 'Cr2+', 'Cr3+', 'Mn', 'Mn2+', 'Mn3+', 'Mn4+', 'Fe', 'Fe2+', 'Fe3+', 'Co', 'Co2+', 'Co3+', 'Ni', 'Ni2+', 'Ni3+', 'Cu', 'Cu1+', 'Cu2+', 'Zn', 'Zn2+', 'Ga', 'Ga3+', 'Ge', 'Ge4+', 'As', 'Se', 'Br', 'Br1-', 'Kr', 'Rb', 'Rb1+', 'Sr', 'Sr2+', 'Y', 'Y3+', 'Zr', 'Zr4+', 'Nb', 'Nb3+', 'Nb5+', 'Mo', 'Mo3+', 'Mo5+', 'Mo6+', 'Tc', 'Ru', 'Ru3+', 'Ru4+', 'Rh', 'Rh3+', 'Rh4+', 'Pd', 'Pd2+', 'Pd4+', 'Ag', 'Ag1+', 'Ag2+', 'Cd', 'Cd2+', 'In', 'In3+', 'Sn', 'Sn2+', 'Sn4+', 'Sb', 'Sb3+', 'Sb5+', 'Te', 'I', 'I1-', 'Xe', 'Cs', 'Cs1+', 'Ba', 'Ba2+', 'La', 'La3+', 'Ce', 'Ce3+', 'Ce4+', 'Pr', 'Pr3+', 'Pr4+', 'Nd', 'Nd3+', 'Pm', 'Sm', 'Sm3+', 'Eu', 'Eu2+', 'Eu3+', 'Gd', 'Gd3+', 'Tb', 'Tb3+', 'Dy', 'Dy3+', 'Ho', 'Ho3+', 'Er', 'Er3+', 'Tm', 'Tm3+', 'Yb', 'Yb2+', 'Yb3+', 'Lu', 'Lu3+', 'Hf', 'Hf4+', 'Ta', 'Ta5+', 'W', 'W6+', 'Re', 'Os', 'Os4+', 'Ir', 'Ir3+', 'Ir4+', 'Pt', 'Pt2+', 'Pt4+', 'Au', 'Au1+', 'Au3+', 'Hg', 'Hg1+', 'Hg2+', 'Tl', 'Tl1+', 'Tl3+', 'Pb', 'Pb2+', 'Pb4+', 'Bi', 'Bi3+', 'Bi5+', 'Po', 'At', 'Rn', 'Fr', 'Ra', 'Ra2+', 'Ac', 'Ac3+', 'Th', 'Th4+', 'Pa', 'U', 'U3+', 'U4+', 'U6+', 'Np', 'Np3+', 'Np4+', 'Np6+', 'Pu', 'Pu3+', 'Pu4+', 'Pu6+', 'Am', 'Cm', 'Bk', 'Cf']
enumeration default.value: ['.003038', '.003038', '.002389', '0.0064', '.0377', '.0167', '.0385', '-6.1092', '-.1932', '.2156', '-11.529', '.2508', '21.9412', '.2776', '.653396', '0.3515', '.6760', '.4040', '.8584', '.4853', '1.1151', '.706786', '1.1407', '.746297', '1.1149', '.8669', '-9.5574', '-16.378', '1.44450', '1.4228', '-4.9978', '1.3751', '-14.875', '1.3329', '-6.6667', '1.2807', '.897155', '-14.652', '-13.280', '1.2199', '1.2298', '.656565', '1.71430', '1.1832', '.616898', '.518275', '1.0896', '1.0874', '.393974', '.251877', '1.0369', '1.0097', '.9707', '1.0118', '.9324', '.286667', '1.0341', '.8614', '.386044', '1.1910', '.8900', '1.14431', '1.3041', '.7807', '1.7189', '1.53545', '2.1313', '1.45572', '2.5310', '2.8409', '2.9557', '3.1776', '2.825', '3.4873', '2.0782', '2.5064', '41.4025', '1.91213', '40.2602', '2.06929', '9.41454', '3.75591', '-12.912', '-6.3934', '4.3875', '-14.421', '-14.316', '.344941', '5.40428', '5.37874', '-3.1892', '1.42357', '5.32800', '11.8678', '11.2835', '5.26593', '5.29160', '13.0174', '5.1790', '5.21572', '5.21404', '5.0694', '5.11937', '4.9391', '4.99635', '4.7821', '4.7861', '3.9182', '4.5909', '4.69626', '4.69263', '4.35200', '4.0712', '4.0714', '3.7118', '3.3352', '3.2791', '2.7731', '3.02902', '2.14678', '2.40860', '1.86264', '2.09013', '1.59180', '2.05830', '1.77132', '1.24285', '1.98486', '1.47588', '2.02876', '2.20963', '.954586', '2.5745', '1.36389', '.759344', '2.41960', '.645089', '3.58324', '.691967', '4.29728', '.689690', '4.56796', '.852795', '5.92046', '1.17613', '6.75621', '1.63929', '7.56672', '3.70983', '2.26001', '7.97628', '2.97573', '8.58154', '2.39699', '9.24354', '1.78555', '9.88750', '1.01074', '10.4720', '11.0005', '6.49804', '11.4722', '8.27903', '6.96824', '11.6883', '9.85329', '7.39534', '12.0658', '11.2299', '9.09680', '12.6089', '12.0205', '10.6268', '13.1746', '12.5258', '9.80270', '13.4118', '12.4734', '8.08428', '13.5782', '12.4711', '-6.7994', '13.6770', '13.7108', '13.6905', '13.7247', '13.6211', '13.5431', '13.5266',…
name.category id: atom_type_scat
name.object id: Cromer_Mann_c
type.container: Single
type.contents: Real
type.purpose: Number
type.source: Assigned
units.code: none
subclass of: ATOM TYPE SCAT
subclass of: Assigned
subclass of: Number
subclass of: Real
subclass of: Single

atom type scat.Cromer Mann coeffs
type: Class
pref label: _atom_type_scat.Cromer_Mann_coeffs
definition.id: _atom_type_scat.Cromer_Mann_coeffs
definition.update: 2023-06-16
description.text: The set of Cromer-Mann coefficients for generating X-ray scattering factors. [ c, a1, b1, a2, b2, a3, b3, a4, b4 ] Ref: International Tables for Crystallography, Vol. C (1991) Table 6.1.1.4
method.expression: With t as atom_type_scat _atom_type_scat.Cromer_Mann_coeffs = [ t.Cromer_Mann_c, t.Cromer_Mann_a1, t.Cromer_Mann_b1, t.Cromer_Mann_a2, t.Cromer_Mann_b2, t.Cromer_Mann_a3, t.Cromer_Mann_b3, t.Cromer_Mann_a4, t.Cromer_Mann_b4 ]
method.purpose: Evaluation
name.category id: atom_type_scat
name.object id: Cromer_Mann_coeffs
type.container: List
type.contents: Real
type.dimension: [9]
type.purpose: Number
type.source: Derived
units.code: unspecified
subclass of: ATOM TYPE SCAT
subclass of: Derived
subclass of: List
subclass of: Number
subclass of: Real

atom type scat.Gaussian coefs
type: Class
pref label: _atom_type_scat.Gaussian_coefs
definition.id: _atom_type_scat.Gaussian_coefs
definition.update: 2023-06-16
description.text: The set of Gaussian coefficients for generating X-ray scattering factors: [ c, a_1, b_1, a_2, b_2, ... , a_N, b_N ]. f(s; Z) = c + Sum(a~i~ * exp(-b~i~ * s^2^), i=1:N) where s = sin(θ)/λ and θ is the diffraction angle and λ is the wavelength of the incident radiation in angstroms.
name.category id: atom_type_scat
name.object id: Gaussian_coefs
type.container: List
type.contents: Real
type.dimension: []
type.purpose: Measurand
type.source: Derived
units.code: unspecified
subclass of: ATOM TYPE SCAT
subclass of: Derived
subclass of: List
subclass of: Measurand
subclass of: Real

atom type scat.Gaussian coefs su
type: Class
pref label: _atom_type_scat.Gaussian_coefs_su
definition.id: _atom_type_scat.Gaussian_coefs_su
definition.update: 2023-07-01
description.text: Standard uncertainty of _atom_type_scat.Gaussian_coefs.
name.category id: atom_type_scat
name.linked item id: _atom_type_scat.Gaussian_coefs
name.object id: Gaussian_coefs_su
type.container: List
type.contents: Real
type.dimension: []
type.purpose: SU
type.source: Related
units.code: unspecified
subclass of: ATOM TYPE SCAT
subclass of: List
subclass of: Real
subclass of: Related
subclass of: SU

atom type scat.Gaussian lower limit
type: Class
pref label: _atom_type_scat.Gaussian_lower_limit
definition.id: _atom_type_scat.Gaussian_lower_limit
definition.update: 2023-04-09
description.text: The inclusive lower limit of s for which the corresponding Gaussian coefficients are valid. See _atom_type_scat.Gaussian_coefs.
name.category id: atom_type_scat
name.object id: Gaussian_lower_limit
type.container: Single
type.contents: Real
type.purpose: Number
type.source: Derived
units.code: reciprocal_angstroms
subclass of: ATOM TYPE SCAT
subclass of: Derived
subclass of: Number
subclass of: Real
subclass of: Single

atom type scat.Gaussian upper limit
type: Class
pref label: _atom_type_scat.Gaussian_upper_limit
definition.id: _atom_type_scat.Gaussian_upper_limit
definition.update: 2023-04-09
description.text: The exclusive upper limit of s for which the corresponding Gaussian coefficients are valid. See _atom_type_scat.Gaussian_coefs.
name.category id: atom_type_scat
name.object id: Gaussian_upper_limit
type.container: Single
type.contents: Real
type.purpose: Number
type.source: Derived
units.code: reciprocal_angstroms
subclass of: ATOM TYPE SCAT
subclass of: Derived
subclass of: Number
subclass of: Real
subclass of: Single

atom type scat.dispersion
type: Class
pref label: _atom_type_scat.dispersion
definition.id: _atom_type_scat.dispersion
definition.update: 2013-04-28
description.text: The anomalous dispersion scattering factor in its complex form for this atom type and radiation by _diffrn_radiation_wavelength.value
method.expression: With s as atom_type_scat d = Complex( s.dispersion_real, s.dispersion_imag ) if(_reflns.apply_dispersion_to_Fcalc == 'no') d = 0. _atom_type_scat.dispersion = d
method.purpose: Evaluation
name.category id: atom_type_scat
name.object id: dispersion
type.container: Single
type.contents: Complex
type.purpose: Number
type.source: Derived
units.code: none
subclass of: ATOM TYPE SCAT
subclass of: Complex
subclass of: Derived
subclass of: Number
subclass of: Single

atom type scat.dispersion imag
type: Class
pref label: _atom_type_scat.dispersion_imag
alias.definition id: ['_atom_type_scat_dispersion_imag', '_atom_type.scat_dispersion_imag']
definition.id: _atom_type_scat.dispersion_imag
definition.update: 2021-09-24
description.text: The imaginary component of the anomalous dispersion scattering factors for this atom type and radiation by _diffrn_radiation_wavelength.value
method.expression: With q as atom_type_scat If ( _diffrn_radiation.type[0:2] == 'Cu' ) a = q.dispersion_imag_Cu If ( _diffrn_radiation.type[0:2] == 'Mo' ) a = q.dispersion_imag_Mo _atom_type_scat.dispersion_imag = a
method.purpose: Evaluation
name.category id: atom_type_scat
name.object id: dispersion_imag
type.container: Single
type.contents: Real
type.purpose: Number
type.source: Derived
units.code: none
subclass of: ATOM TYPE SCAT
subclass of: Derived
subclass of: Number
subclass of: Real
subclass of: Single

atom type scat.dispersion imag Cu
type: Class
pref label: _atom_type_scat.dispersion_imag_Cu
definition.id: _atom_type_scat.dispersion_imag_Cu
definition.update: 2023-06-01
description.text: The imaginary component of the anomalous dispersion scattering factors for this atom type and Cu Kα radiation.
enumeration.def index id: _atom_type.element_symbol
enumeration default.index: ['H', 'D', 'He', 'Li', 'Be', 'B', 'C', 'N', 'O', 'F', 'Ne', 'Na', 'Mg', 'Al', 'Si', 'P', 'S', 'Cl', 'Ar', 'K', 'Ca', 'Sc', 'Ti', 'V', 'Cr', 'Mn', 'Fe', 'Co', 'Ni', 'Cu', 'Zn', 'Ga', 'Ge', 'As', 'Se', 'Br', 'Kr', 'Rb', 'Sr', 'Y', 'Zr', 'Nb', 'Mo', 'Tc', 'Ru', 'Rh', 'Pd', 'Ag', 'Cd', 'In', 'Sn', 'Sb', 'Te', 'I', 'Xe', 'Cs', 'Ba', 'La', 'Ce', 'Pr', 'Nd', 'Pm', 'Sm', 'Eu', 'Gd', 'Tb', 'Dy', 'Ho', 'Er', 'Tm', 'Yb', 'Lu', 'Hf', 'Ta', 'W', 'Re', 'Os', 'Ir', 'Pt', 'Au', 'Hg', 'Tl', 'Pb', 'Bi', 'Po', 'At', 'Rn', 'Fr', 'Ra', 'Ac', 'Th', 'Pa', 'U', 'Np', 'Pu', 'Am', 'Cm', 'Bk', 'Cf']
enumeration default.value: ['0.0', '0.0', '0.0', '0.0', '0.001', '0.004', '0.009', '0.018', '0.032', '0.053', '0.083', '0.124', '0.177', '0.246', '0.33', '0.434', '0.557', '0.702', '0.872', '1.066', '1.286', '1.533', '1.807', '2.11', '2.443', '2.808', '3.204', '3.608', '0.509', '0.589', '0.678', '0.777', '0.886', '1.006', '1.139', '1.283', '1.439', '1.608', '1.82', '2.025', '2.245', '2.482', '2.735', '3.005', '3.296', '3.605', '3.934', '4.282', '4.653', '5.045', '5.459', '5.894', '6.352', '6.835', '7.348', '7.904', '8.46', '9.036', '9.648', '10.535', '10.933', '11.614', '12.32', '11.276', '11.946', '9.242', '9.748', '3.704', '3.937', '4.181', '4.432', '4.693', '4.977', '5.271', '5.577', '5.891', '6.221', '6.566', '6.925', '7.297', '7.686', '8.089', '8.505', '8.93', '9.383', '9.843', '10.317', '10.803', '11.296', '11.799', '12.33', '12.868', '13.409', '13.967', '14.536', '15.087', '15.634', '16.317', '16.93']
name.category id: atom_type_scat
name.object id: dispersion_imag_Cu
type.container: Single
type.contents: Real
type.purpose: Number
type.source: Assigned
units.code: none
subclass of: ATOM TYPE SCAT
subclass of: Assigned
subclass of: Number
subclass of: Real
subclass of: Single

atom type scat.dispersion imag Mo
type: Class
pref label: _atom_type_scat.dispersion_imag_Mo
definition.id: _atom_type_scat.dispersion_imag_Mo
definition.update: 2023-06-01
description.text: The imaginary component of the anomalous dispersion scattering factors for this atom type and Mo Kα radiation.
enumeration.def index id: _atom_type.element_symbol
enumeration default.index: ['H', 'D', 'He', 'Li', 'Be', 'B', 'C', 'N', 'O', 'F', 'Ne', 'Na', 'Mg', 'Al', 'Si', 'P', 'S', 'Cl', 'Ar', 'K', 'Ca', 'Sc', 'Ti', 'V', 'Cr', 'Mn', 'Fe', 'Co', 'Ni', 'Cu', 'Zn', 'Ga', 'Ge', 'As', 'Se', 'Br', 'Kr', 'Rb', 'Sr', 'Y', 'Zr', 'Nb', 'Mo', 'Tc', 'Ru', 'Rh', 'Pd', 'Ag', 'Cd', 'In', 'Sn', 'Sb', 'Te', 'I', 'Xe', 'Cs', 'Ba', 'La', 'Ce', 'Pr', 'Nd', 'Pm', 'Sm', 'Eu', 'Gd', 'Tb', 'Dy', 'Ho', 'Er', 'Tm', 'Yb', 'Lu', 'Hf', 'Ta', 'W', 'Re', 'Os', 'Ir', 'Pt', 'Au', 'Hg', 'Tl', 'Pb', 'Bi', 'Po', 'At', 'Rn', 'Fr', 'Ra', 'Ac', 'Th', 'Pa', 'U', 'Np', 'Pu', 'Am', 'Cm', 'Bk', 'Cf']
enumeration default.value: ['0.0', '0.0', '0.0', '0.0', '0.0', '0.001', '0.002', '0.003', '0.006', '0.01', '0.016', '0.025', '0.036', '0.052', '0.071', '0.095', '0.124', '0.159', '0.201', '0.25', '0.306', '0.372', '0.446', '0.53', '0.624', '0.729', '0.845', '0.973', '1.113', '1.266', '1.431', '1.609', '1.801', '2.007', '2.223', '2.456', '2.713', '2.973', '3.264', '3.542', '0.56', '0.621', '0.688', '0.759', '0.836', '0.919', '1.007', '1.101', '1.202', '1.31', '1.424', '1.546', '1.675', '1.812', '1.958', '2.119', '2.282', '2.452', '2.632', '2.845', '3.018', '3.225', '3.442', '3.669', '3.904', '4.151', '4.41', '4.678', '4.958', '5.248', '5.548', '5.858', '6.185', '6.523', '6.872', '7.232', '7.605', '7.99', '8.388', '8.798', '9.223', '9.659', '10.102', '10.559', '11.042', '9.961', '10.403', '7.754', '8.105', '8.472', '8.87', '9.284', '9.654', '4.148', '4.33', '4.511', '4.697', '4.908', '5.107']
name.category id: atom_type_scat
name.object id: dispersion_imag_Mo
type.container: Single
type.contents: Real
type.purpose: Number
type.source: Assigned
units.code: none
subclass of: ATOM TYPE SCAT
subclass of: Assigned
subclass of: Number
subclass of: Real
subclass of: Single

atom type scat.dispersion real
type: Class
pref label: _atom_type_scat.dispersion_real
alias.definition id: ['_atom_type_scat_dispersion_real', '_atom_type.scat_dispersion_real']
definition.id: _atom_type_scat.dispersion_real
definition.update: 2012-11-20
description.text: The real component of the anomalous dispersion scattering factors for this atom type and radiation by _diffrn_radiation_wavelength.value
method.expression: With q as atom_type_scat If ( _diffrn_radiation.type[0:2] == 'Cu' ) a = q.dispersion_real_Cu If ( _diffrn_radiation.type[0:2] == 'Mo' ) a = q.dispersion_real_Mo _atom_type_scat.dispersion_real = a
method.purpose: Evaluation
name.category id: atom_type_scat
name.object id: dispersion_real
type.container: Single
type.contents: Real
type.purpose: Number
type.source: Derived
units.code: none
subclass of: ATOM TYPE SCAT
subclass of: Derived
subclass of: Number
subclass of: Real
subclass of: Single

atom type scat.dispersion real Cu
type: Class
pref label: _atom_type_scat.dispersion_real_Cu
definition.id: _atom_type_scat.dispersion_real_Cu
definition.update: 2023-06-01
description.text: The real component of the anomalous dispersion scattering factors for this atom type and Cu Kα radiation.
enumeration.def index id: _atom_type.element_symbol
enumeration default.index: ['H', 'D', 'He', 'Li', 'Be', 'B', 'C', 'N', 'O', 'F', 'Ne', 'Na', 'Mg', 'Al', 'Si', 'P', 'S', 'Cl', 'Ar', 'K', 'Ca', 'Sc', 'Ti', 'V', 'Cr', 'Mn', 'Fe', 'Co', 'Ni', 'Cu', 'Zn', 'Ga', 'Ge', 'As', 'Se', 'Br', 'Kr', 'Rb', 'Sr', 'Y', 'Zr', 'Nb', 'Mo', 'Tc', 'Ru', 'Rh', 'Pd', 'Ag', 'Cd', 'In', 'Sn', 'Sb', 'Te', 'I', 'Xe', 'Cs', 'Ba', 'La', 'Ce', 'Pr', 'Nd', 'Pm', 'Sm', 'Eu', 'Gd', 'Tb', 'Dy', 'Ho', 'Er', 'Tm', 'Yb', 'Lu', 'Hf', 'Ta', 'W', 'Re', 'Os', 'Ir', 'Pt', 'Au', 'Hg', 'Tl', 'Pb', 'Bi', 'Po', 'At', 'Rn', 'Fr', 'Ra', 'Ac', 'Th', 'Pa', 'U', 'Np', 'Pu', 'Am', 'Cm', 'Bk', 'Cf']
enumeration default.value: ['0.0', '0.0', '0.0', '0.001', '0.003', '0.008', '0.017', '0.029', '0.047', '0.069', '0.097', '0.129', '0.165', '0.204', '0.244', '0.283', '0.319', '0.348', '0.366', '0.365', '0.341', '0.285', '0.189', '0.035', '-0.198', '-0.568', '-1.179', '-2.464', '-2.956', '-2.019', '-1.612', '-1.354', '-1.163', '-1.011', '-0.879', '-0.767', '-0.665', '-0.574', '-0.465', '-0.386', '-0.314', '-0.248', '-0.191', '-0.145', '-0.105', '-0.077', '-0.059', '-0.06', '-0.079', '-0.126', '-0.194', '-0.287', '-0.418', '-0.579', '-0.783', '-1.022', '-1.334', '-1.716', '-2.17', '-2.939', '-3.431', '-4.357', '-5.696', '-7.718', '-9.242', '-9.498', '-10.423', '-12.255', '-9.733', '-8.488', '-7.701', '-7.133', '-6.715', '-6.351', '-6.048', '-5.79', '-5.581', '-5.391', '-5.233', '-5.096', '-4.99', '-4.883', '-4.818', '-4.776', '-4.756', '-4.772', '-4.787', '-4.833', '-4.898', '-4.994', '-5.091', '-5.216', '-5.359', '-5.529', '-5.712', '-5.93', '-6.176', '-6.498', '-6.798']
name.category id: atom_type_scat
name.object id: dispersion_real_Cu
type.container: Single
type.contents: Real
type.purpose: Number
type.source: Assigned
units.code: none
subclass of: ATOM TYPE SCAT
subclass of: Assigned
subclass of: Number
subclass of: Real
subclass of: Single

atom type scat.dispersion real Mo
type: Class
pref label: _atom_type_scat.dispersion_real_Mo
definition.id: _atom_type_scat.dispersion_real_Mo
definition.update: 2023-06-01
description.text: The real component of the anomalous dispersion scattering factors for this atom type and Mo Kα radiation.
enumeration.def index id: _atom_type.element_symbol
enumeration default.index: ['H', 'D', 'He', 'Li', 'Be', 'B', 'C', 'N', 'O', 'F', 'Ne', 'Na', 'Mg', 'Al', 'Si', 'P', 'S', 'Cl', 'Ar', 'K', 'Ca', 'Sc', 'Ti', 'V', 'Cr', 'Mn', 'Fe', 'Co', 'Ni', 'Cu', 'Zn', 'Ga', 'Ge', 'As', 'Se', 'Br', 'Kr', 'Rb', 'Sr', 'Y', 'Zr', 'Nb', 'Mo', 'Tc', 'Ru', 'Rh', 'Pd', 'Ag', 'Cd', 'In', 'Sn', 'Sb', 'Te', 'I', 'Xe', 'Cs', 'Ba', 'La', 'Ce', 'Pr', 'Nd', 'Pm', 'Sm', 'Eu', 'Gd', 'Tb', 'Dy', 'Ho', 'Er', 'Tm', 'Yb', 'Lu', 'Hf', 'Ta', 'W', 'Re', 'Os', 'Ir', 'Pt', 'Au', 'Hg', 'Tl', 'Pb', 'Bi', 'Po', 'At', 'Rn', 'Fr', 'Ra', 'Ac', 'Th', 'Pa', 'U', 'Np', 'Pu', 'Am', 'Cm', 'Bk', 'Cf']
enumeration default.value: ['0.0', '0.0', '0.0', '0.0', '0.0', '0.0', '0.002', '0.004', '0.008', '0.014', '0.021', '0.03', '0.042', '0.056', '0.072', '0.09', '0.11', '0.132', '0.155', '0.179', '0.203', '0.226', '0.248', '0.267', '0.284', '0.295', '0.301', '0.299', '0.285', '0.263', '0.222', '0.163', '0.081', '-0.03', '-0.178', '-0.374', '-0.652', '-1.044', '-1.657', '-2.951', '-2.965', '-2.197', '-1.825', '-1.59', '-1.42', '-1.287', '-1.177', '-1.085', '-1.005', '-0.936', '-0.873', '-0.816', '-0.772', '-0.726', '-0.684', '-0.644', '-0.613', '-0.588', '-0.564', '-0.53', '-0.535', '-0.53', '-0.533', '-0.542', '-0.564', '-0.591', '-0.619', '-0.666', '-0.723', '-0.795', '-0.884', '-0.988', '-1.118', '-1.258', '-1.421', '-1.598', '-1.816', '-2.066', '-2.352', '-2.688', '-3.084', '-3.556', '-4.133', '-4.861', '-5.924', '-7.444', '-8.862', '-7.912', '-7.62', '-7.725', '-8.127', '-8.96', '-10.673', '-11.158', '-9.725', '-8.926', '-8.416', '-7.99', '-7.683']
name.category id: atom_type_scat
name.object id: dispersion_real_Mo
type.container: Single
type.contents: Real
type.purpose: Number
type.source: Assigned
units.code: none
subclass of: ATOM TYPE SCAT
subclass of: Assigned
subclass of: Number
subclass of: Real
subclass of: Single

atom type scat.dispersion source
type: Class
pref label: _atom_type_scat.dispersion_source
alias.definition id: ['_atom_type_scat_dispersion_source', '_atom_type.scat_dispersion_source']
definition.id: _atom_type_scat.dispersion_source
definition.update: 2012-11-20
description.text: Reference to source of real and imaginary dispersion corrections for scattering factors used for this atom type.
description example.case: International Tables Vol. IV Table 2.3.1
name.category id: atom_type_scat
name.object id: dispersion_source
type.container: Single
type.contents: Text
type.purpose: Describe
type.source: Recorded
subclass of: ATOM TYPE SCAT
subclass of: Describe
subclass of: Recorded
subclass of: Single
subclass of: Text

atom type scat.exponential polynomial coefs
type: Class
pref label: _atom_type_scat.exponential_polynomial_coefs
definition.id: _atom_type_scat.exponential_polynomial_coefs
definition.update: 2023-06-16
description.text: The set of polynomial coefficients for generating X-ray scattering factors: [ a_0, a_1, ... , a_N ]. f(s; Z) = exp(Sum(a~i~ * s^i^), i=0:N) where s = sin(θ)/λ and θ is the diffraction angle and λ is the wavelength of the incident radiation in angstroms.
name.category id: atom_type_scat
name.object id: exponential_polynomial_coefs
type.container: List
type.contents: Real
type.dimension: []
type.purpose: Measurand
type.source: Derived
units.code: unspecified
subclass of: ATOM TYPE SCAT
subclass of: Derived
subclass of: List
subclass of: Measurand
subclass of: Real

atom type scat.exponential polynomial coefs su
type: Class
pref label: _atom_type_scat.exponential_polynomial_coefs_su
definition.id: _atom_type_scat.exponential_polynomial_coefs_su
definition.update: 2023-07-01
description.text: Standard uncertainty of _atom_type_scat.exponential_polynomial_coefs.
name.category id: atom_type_scat
name.linked item id: _atom_type_scat.exponential_polynomial_coefs
name.object id: exponential_polynomial_coefs_su
type.container: List
type.contents: Real
type.dimension: []
type.purpose: SU
type.source: Related
units.code: unspecified
subclass of: ATOM TYPE SCAT
subclass of: List
subclass of: Real
subclass of: Related
subclass of: SU

atom type scat.exponential polynomial lower limit
type: Class
pref label: _atom_type_scat.exponential_polynomial_lower_limit
definition.id: _atom_type_scat.exponential_polynomial_lower_limit
definition.update: 2023-04-09
description.text: The inclusive lower limit of s for which the corresponding exponential polynomial coefficients are valid. See _atom_type_scat.exponential_polynomial_coefs.
name.category id: atom_type_scat
name.object id: exponential_polynomial_lower_limit
type.container: Single
type.contents: Real
type.purpose: Number
type.source: Derived
units.code: reciprocal_angstroms
subclass of: ATOM TYPE SCAT
subclass of: Derived
subclass of: Number
subclass of: Real
subclass of: Single

atom type scat.exponential polynomial upper limit
type: Class
pref label: _atom_type_scat.exponential_polynomial_upper_limit
definition.id: _atom_type_scat.exponential_polynomial_upper_limit
definition.update: 2023-04-09
description.text: The exclusive upper limit of s for which the corresponding exponential polynomial coefficients are valid. See _atom_type_scat.exponential_polynomial_coefs.
name.category id: atom_type_scat
name.object id: exponential_polynomial_upper_limit
type.container: Single
type.contents: Real
type.purpose: Number
type.source: Derived
units.code: reciprocal_angstroms
subclass of: ATOM TYPE SCAT
subclass of: Derived
subclass of: Number
subclass of: Real
subclass of: Single

atom type scat.hi ang Fox c0
type: Class
pref label: _atom_type_scat.hi_ang_Fox_c0
definition.id: _atom_type_scat.hi_ang_Fox_c0
definition.update: 2023-06-03
description.text: The set of data items used to define Fox et al. coefficients for generation of high angle (2.0 < s < 6.0 Å^-1^) X-ray scattering factors. f(s) = exp(Sum(c~i~ * s^i^, i=0:3)) where s = sin(θ)/λ and θ is the diffraction angle and λ is the wavelength of the incident radiation in angstroms. Ref: International Tables for Crystallography, Vol. C (1991) Table 6.1.1.5
enumeration.def index id: _atom_type.symbol
enumeration default.index: ['H', 'D', 'H1-', 'He', 'Li', 'Li1+', 'Be', 'Be2+', 'B', 'C', 'N', 'O', 'O1-', 'F', 'F1-', 'Ne', 'Na', 'Na1+', 'Mg', 'Mg2+', 'Al', 'Al3+', 'Si', 'Si4+', 'P', 'S', 'Cl', 'Cl1-', 'Ar', 'K', 'K1+', 'Ca', 'Ca2+', 'Sc', 'Sc3+', 'Ti', 'Ti2+', 'Ti3+', 'Ti4+', 'V', 'V2+', 'V3+', 'V5+', 'Cr', 'Cr2+', 'Cr3+', 'Mn', 'Mn2+', 'Mn3+', 'Mn4+', 'Fe', 'Fe2+', 'Fe3+', 'Co', 'Co2+', 'Co3+', 'Ni', 'Ni2+', 'Ni3+', 'Cu', 'Cu1+', 'Cu2+', 'Zn', 'Zn2+', 'Ga', 'Ga3+', 'Ge', 'Ge4+', 'As', 'Se', 'Br', 'Br1-', 'Kr', 'Rb', 'Rb1+', 'Sr', 'Sr2+', 'Y', 'Y3+', 'Zr', 'Zr4+', 'Nb', 'Nb3+', 'Nb5+', 'Mo', 'Mo3+', 'Mo5+', 'Mo6+', 'Tc', 'Ru', 'Ru3+', 'Ru4+', 'Rh', 'Rh3+', 'Rh4+', 'Pd', 'Pd2+', 'Pd4+', 'Ag', 'Ag1+', 'Ag2+', 'Cd', 'Cd2+', 'In', 'In3+', 'Sn', 'Sn2+', 'Sn4+', 'Sb', 'Sb3+', 'Sb5+', 'Te', 'I', 'I1-', 'Xe', 'Cs', 'Cs1+', 'Ba', 'Ba2+', 'La', 'La3+', 'Ce', 'Ce3+', 'Ce4+', 'Pr', 'Pr3+', 'Pr4+', 'Nd', 'Nd3+', 'Pm', 'Sm', 'Sm3+', 'Eu', 'Eu2+', 'Eu3+', 'Gd', 'Gd3+', 'Tb', 'Tb3+', 'Dy', 'Dy3+', 'Ho', 'Ho3+', 'Er', 'Er3+', 'Tm', 'Tm3+', 'Yb', 'Yb2+', 'Yb3+', 'Lu', 'Lu3+', 'Hf', 'Hf4+', 'Ta', 'Ta5+', 'W', 'W6+', 'Re', 'Os', 'Os4+', 'Ir', 'Ir3+', 'Ir4+', 'Pt', 'Pt2+', 'Pt4+', 'Au', 'Au1+', 'Au3+', 'Hg', 'Hg1+', 'Hg2+', 'Tl', 'Tl1+', 'Tl3+', 'Pb', 'Pb2+', 'Pb4+', 'Bi', 'Bi3+', 'Bi5+', 'Po', 'At', 'Rn', 'Fr', 'Ra', 'Ra2+', 'Ac', 'Ac3+', 'Th', 'Th4+', 'Pa', 'U', 'U3+', 'U4+', 'U6+', 'Np', 'Np3+', 'Np4+', 'Np6+', 'Pu', 'Pu3+', 'Pu4+', 'Pu6+', 'Am', 'Cm', 'Bk', 'Cf']
enumeration default.value: ['-4.8', '-4.8', '-4.8', '0.52543', '0.89463', '0.89463', '1.2584', '1.2584', '1.6672', '1.70560', '1.54940', '1.30530', '1.30530', '1.16710', '1.16710', '1.09310', '0.84558', '0.84558', '0.71877', '0.71877', '0.67975', '0.67975', '0.70683', '0.70683', '0.85532', '1.10400', '1.42320', '1.42320', '1.82020', '2.26550', '2.26550', '2.71740', '2.71740', '3.11730', '3.11730', '3.45360', '3.45360', '3.45360', '3.45360', '3.71270', '3.71270', '3.71270', '3.71270', '3.87870', '3.87870', '3.87870', '3.98550', '3.98550', '3.98550', '3.98550', '3.99790', '3.99790', '3.99790', '3.95900', '3.95900', '3.95900', '3.86070', '3.86070', '3.86070', '3.72510', '3.72510', '3.72510', '3.55950', '3.55950', '3.37560', '3.37560', '3.17800', '3.17800', '2.97740', '2.78340', '2.60610', '2.60610', '2.44280', '2.30990', '2.30990', '2.21070', '2.21070', '2.14220', '2.14220', '2.12690', '2.12690', '2.12120', '2.12120', '2.12120', '2.18870', '2.18870', '2.18870', '2.18870', '2.25730', '2.37300', '2.37300', '2.37300', '2.50990', '2.50990', '2.50990', '2.67520', '2.67520', '2.67520', '2.88690', '2.88690', '2.88690', '3.08430', '3.08430', '3.31400', '3.31400', '3.49840', '3.49840', '3.49840', '3.70410', '3.70410', '3.70410', '3.88240', '4.08010', '4.08010', '4.24610', '4.38910', '4.38910', '4.51070', '4.51070', '4.60250', '4.60250', '4.69060', '4.69060', '4.69060', '4.72150', '4.72150', '4.72150', '4.75090', '4.75090', '4.74070', '4.71700', '4.71700', '4.66940', '4.66940', '4.66940', '4.61010', '4.61010', '4.52550', '4.52550', '4.45230', '4.45230', '4.37660', '4.37660', '4.29460', '4.29460', '4.21330', '4.21330', '4.13430', '4.13430', '4.13430', '4.04230', '4.04230', '3.95160', '3.95160', '3.85000', '3.85000', '3.76510', '3.76510', '3.67600', '3.60530', '3.60530', '3.53130', '3.53130', '3.53130', '3.47070', '3.47070', '3.47070', '3.41630', '3.41630', '3.41630', '3.37350', '3.37350', '3.37350', '3.34590', '3.34590', '3.34590', '3.32330', '3.32330', '3.32330', '3.31880', '3.31880', '3.31880', '3.32030'…
name.category id: atom_type_scat
name.object id: hi_ang_Fox_c0
type.container: Single
type.contents: Real
type.purpose: Number
type.source: Assigned
units.code: none
subclass of: ATOM TYPE SCAT
subclass of: Assigned
subclass of: Number
subclass of: Real
subclass of: Single

atom type scat.hi ang Fox c1
type: Class
pref label: _atom_type_scat.hi_ang_Fox_c1
definition.id: _atom_type_scat.hi_ang_Fox_c1
definition.update: 2023-06-03
description.text: The set of data items used to define Fox et al. coefficients for generation of high angle (2.0 < s < 6.0 Å^-1^) X-ray scattering factors. f(s) = exp(Sum(c~i~ * s^i^, i=0:3)) where s = sin(θ)/λ and θ is the diffraction angle and λ is the wavelength of the incident radiation in angstroms. Ref: International Tables for Crystallography, Vol. C (1991) Table 6.1.1.5
enumeration.def index id: _atom_type.symbol
enumeration default.index: ['H', 'D', 'H1-', 'He', 'Li', 'Li1+', 'Be', 'Be2+', 'B', 'C', 'N', 'O', 'O1-', 'F', 'F1-', 'Ne', 'Na', 'Na1+', 'Mg', 'Mg2+', 'Al', 'Al3+', 'Si', 'Si4+', 'P', 'S', 'Cl', 'Cl1-', 'Ar', 'K', 'K1+', 'Ca', 'Ca2+', 'Sc', 'Sc3+', 'Ti', 'Ti2+', 'Ti3+', 'Ti4+', 'V', 'V2+', 'V3+', 'V5+', 'Cr', 'Cr2+', 'Cr3+', 'Mn', 'Mn2+', 'Mn3+', 'Mn4+', 'Fe', 'Fe2+', 'Fe3+', 'Co', 'Co2+', 'Co3+', 'Ni', 'Ni2+', 'Ni3+', 'Cu', 'Cu1+', 'Cu2+', 'Zn', 'Zn2+', 'Ga', 'Ga3+', 'Ge', 'Ge4+', 'As', 'Se', 'Br', 'Br1-', 'Kr', 'Rb', 'Rb1+', 'Sr', 'Sr2+', 'Y', 'Y3+', 'Zr', 'Zr4+', 'Nb', 'Nb3+', 'Nb5+', 'Mo', 'Mo3+', 'Mo5+', 'Mo6+', 'Tc', 'Ru', 'Ru3+', 'Ru4+', 'Rh', 'Rh3+', 'Rh4+', 'Pd', 'Pd2+', 'Pd4+', 'Ag', 'Ag1+', 'Ag2+', 'Cd', 'Cd2+', 'In', 'In3+', 'Sn', 'Sn2+', 'Sn4+', 'Sb', 'Sb3+', 'Sb5+', 'Te', 'I', 'I1-', 'Xe', 'Cs', 'Cs1+', 'Ba', 'Ba2+', 'La', 'La3+', 'Ce', 'Ce3+', 'Ce4+', 'Pr', 'Pr3+', 'Pr4+', 'Nd', 'Nd3+', 'Pm', 'Sm', 'Sm3+', 'Eu', 'Eu2+', 'Eu3+', 'Gd', 'Gd3+', 'Tb', 'Tb3+', 'Dy', 'Dy3+', 'Ho', 'Ho3+', 'Er', 'Er3+', 'Tm', 'Tm3+', 'Yb', 'Yb2+', 'Yb3+', 'Lu', 'Lu3+', 'Hf', 'Hf4+', 'Ta', 'Ta5+', 'W', 'W6+', 'Re', 'Os', 'Os4+', 'Ir', 'Ir3+', 'Ir4+', 'Pt', 'Pt2+', 'Pt4+', 'Au', 'Au1+', 'Au3+', 'Hg', 'Hg1+', 'Hg2+', 'Tl', 'Tl1+', 'Tl3+', 'Pb', 'Pb2+', 'Pb4+', 'Bi', 'Bi3+', 'Bi5+', 'Po', 'At', 'Rn', 'Fr', 'Ra', 'Ra2+', 'Ac', 'Ac3+', 'Th', 'Th4+', 'Pa', 'U', 'U3+', 'U4+', 'U6+', 'Np', 'Np3+', 'Np4+', 'Np6+', 'Pu', 'Pu3+', 'Pu4+', 'Pu6+', 'Am', 'Cm', 'Bk', 'Cf']
enumeration default.value: ['-.5', '-.5', '-.5', '-3.433', '-2.4366', '-2.4366', '-1.9459', '-1.9459', '-1.8556', '-1.56760', '-1.20190', '-0.83742', '-0.83742', '-0.63203', '-0.63203', '-0.50221', '-0.26294', '-0.26294', '-0.13144', '-0.13144', '-0.08756', '-0.08756', '-0.09888', '-0.09888', '-0.21262', '-0.40325', '-0.63936', '-0.63936', '-0.92776', '-1.24530', '-1.24530', '-1.55670', '-1.55670', '-1.81380', '-1.81380', '-2.01150', '-2.01150', '-2.01150', '-2.01150', '-2.13920', '-2.13920', '-2.13920', '-2.13920', '-2.19000', '-2.19000', '-2.19000', '-2.18850', '-2.18850', '-2.18850', '-2.18850', '-2.11080', '-2.11080', '-2.11080', '-1.99650', '-1.99650', '-1.99650', '-1.88690', '-1.88690', '-1.88690', '-1.65500', '-1.65500', '-1.65500', '-1.45100', '-1.45100', '-1.23910', '-1.23910', '-1.02230', '-1.02230', '-0.81038', '-0.61110', '-0.43308', '-0.43308', '-0.27244', '-0.14328', '-0.14328', '-0.04770', '-0.04770', '0.01935', '0.01935', '0.08618', '0.08618', '0.05381', '0.05381', '0.05381', '-0.00655', '-0.00655', '-0.00655', '-0.00655', '-0.05737', '-0.15040', '-0.15040', '-0.15040', '-0.25906', '-0.25906', '-0.25906', '-0.39137', '-0.39137', '-0.39137', '-0.56119', '-0.56119', '-0.56119', '-0.71450', '-0.71450', '-0.89697', '-0.89697', '-1.02990', '-1.02990', '-1.02990', '-1.18270', '-1.18270', '-1.18270', '-1.30980', '-1.45080', '-1.45080', '-1.56330', '-1.65420', '-1.65420', '-1.72570', '-1.72570', '-1.77070', '-1.77070', '-1.81790', '-1.81790', '-1.81790', '-1.81390', '-1.81390', '-1.81390', '-1.80800', '-1.80800', '-1.76600', '-1.71410', '-1.71410', '-1.64140', '-1.64140', '-1.64140', '-1.55750', '-1.55750', '-1.45520', '-1.45520', '-1.36440', '-1.36440', '-1.27460', '-1.27460', '-1.18170', '-1.18170', '-1.09060', '-1.09060', '-1.00310', '-1.00310', '-1.00310', '-0.90518', '-0.90518', '-0.80978', '-0.80978', '-0.70599', '-0.70599', '-0.61807', '-0.61807', '-0.52688', '-0.45420', '-0.45420', '-0.37856', '-0.37856', '-0.37856', '-0.31534', '-0.31534', '-0.31534', '-0.25987', '-0.25987', …
name.category id: atom_type_scat
name.object id: hi_ang_Fox_c1
type.container: Single
type.contents: Real
type.purpose: Number
type.source: Assigned
units.code: angstroms
subclass of: ATOM TYPE SCAT
subclass of: Assigned
subclass of: Number
subclass of: Real
subclass of: Single

atom type scat.hi ang Fox c2
type: Class
pref label: _atom_type_scat.hi_ang_Fox_c2
definition.id: _atom_type_scat.hi_ang_Fox_c2
definition.update: 2023-06-03
description.text: The set of data items used to define Fox et al. coefficients for generation of high angle (2.0 < s < 6.0 Å^-1^) X-ray scattering factors. f(s) = exp(Sum(c~i~ * s^i^, i=0:3)) where s = sin(θ)/λ and θ is the diffraction angle and λ is the wavelength of the incident radiation in angstroms. Ref: International Tables for Crystallography, Vol. C (1991) Table 6.1.1.5
enumeration.def index id: _atom_type.symbol
enumeration default.index: ['H', 'D', 'H1-', 'He', 'Li', 'Li1+', 'Be', 'Be2+', 'B', 'C', 'N', 'O', 'O1-', 'F', 'F1-', 'Ne', 'Na', 'Na1+', 'Mg', 'Mg2+', 'Al', 'Al3+', 'Si', 'Si4+', 'P', 'S', 'Cl', 'Cl1-', 'Ar', 'K', 'K1+', 'Ca', 'Ca2+', 'Sc', 'Sc3+', 'Ti', 'Ti2+', 'Ti3+', 'Ti4+', 'V', 'V2+', 'V3+', 'V5+', 'Cr', 'Cr2+', 'Cr3+', 'Mn', 'Mn2+', 'Mn3+', 'Mn4+', 'Fe', 'Fe2+', 'Fe3+', 'Co', 'Co2+', 'Co3+', 'Ni', 'Ni2+', 'Ni3+', 'Cu', 'Cu1+', 'Cu2+', 'Zn', 'Zn2+', 'Ga', 'Ga3+', 'Ge', 'Ge4+', 'As', 'Se', 'Br', 'Br1-', 'Kr', 'Rb', 'Rb1+', 'Sr', 'Sr2+', 'Y', 'Y3+', 'Zr', 'Zr4+', 'Nb', 'Nb3+', 'Nb5+', 'Mo', 'Mo3+', 'Mo5+', 'Mo6+', 'Tc', 'Ru', 'Ru3+', 'Ru4+', 'Rh', 'Rh3+', 'Rh4+', 'Pd', 'Pd2+', 'Pd4+', 'Ag', 'Ag1+', 'Ag2+', 'Cd', 'Cd2+', 'In', 'In3+', 'Sn', 'Sn2+', 'Sn4+', 'Sb', 'Sb3+', 'Sb5+', 'Te', 'I', 'I1-', 'Xe', 'Cs', 'Cs1+', 'Ba', 'Ba2+', 'La', 'La3+', 'Ce', 'Ce3+', 'Ce4+', 'Pr', 'Pr3+', 'Pr4+', 'Nd', 'Nd3+', 'Pm', 'Sm', 'Sm3+', 'Eu', 'Eu2+', 'Eu3+', 'Gd', 'Gd3+', 'Tb', 'Tb3+', 'Dy', 'Dy3+', 'Ho', 'Ho3+', 'Er', 'Er3+', 'Tm', 'Tm3+', 'Yb', 'Yb2+', 'Yb3+', 'Lu', 'Lu3+', 'Hf', 'Hf4+', 'Ta', 'Ta5+', 'W', 'W6+', 'Re', 'Os', 'Os4+', 'Ir', 'Ir3+', 'Ir4+', 'Pt', 'Pt2+', 'Pt4+', 'Au', 'Au1+', 'Au3+', 'Hg', 'Hg1+', 'Hg2+', 'Tl', 'Tl1+', 'Tl3+', 'Pb', 'Pb2+', 'Pb4+', 'Bi', 'Bi3+', 'Bi5+', 'Po', 'At', 'Rn', 'Fr', 'Ra', 'Ra2+', 'Ac', 'Ac3+', 'Th', 'Th4+', 'Pa', 'U', 'U3+', 'U4+', 'U6+', 'Np', 'Np3+', 'Np4+', 'Np6+', 'Pu', 'Pu3+', 'Pu4+', 'Pu6+', 'Am', 'Cm', 'Bk', 'Cf']
enumeration default.value: ['0.0', '0.0', '0.0', '0.480070', '0.232500', '0.232500', '0.130460', '0.130460', '0.160440', '0.118930', '0.051064', '-0.016738', '-0.016738', '-0.040207', '-0.040207', '-0.053648', '-0.087884', '-0.087884', '-0.120900', '-0.120900', '-0.095431', '-0.095431', '-0.098356', '-0.098356', '-0.037390', '0.020094', '0.084722', '0.084722', '0.159220', '0.238330', '0.238330', '0.313170', '0.313170', '0.371390', '0.371390', '0.413170', '0.413170', '0.413170', '0.413170', '0.435610', '0.435610', '0.435610', '0.435610', '0.438670', '0.438670', '0.438670', '0.427960', '0.427960', '0.427960', '0.427960', '0.398170', '0.398170', '0.398170', '0.360630', '0.360630', '0.360630', '0.312390', '0.312390', '0.312390', '0.260290', '0.260290', '0.260290', '0.203390', '0.203390', '0.146160', '0.146160', '0.089119', '0.089119', '0.034861', '-0.014731', '-0.057381', '-0.057381', '-0.095570', '-0.122600', '-0.122600', '-0.141100', '-0.141100', '-0.152240', '-0.152240', '-0.149190', '-0.149190', '-0.150070', '-0.150070', '-0.150070', '-0.125340', '-0.125340', '-0.125340', '-0.125340', '-0.107450', '-0.077694', '-0.077694', '-0.077694', '-0.044719', '-0.044719', '-0.044719', '-0.005894', '-0.005894', '-0.005894', '0.042189', '0.042189', '0.042189', '0.084482', '0.084482', '0.135030', '0.135030', '0.168990', '0.168990', '0.168990', '0.208920', '0.208920', '0.208920', '0.241170', '0.276730', '0.276730', '0.304200', '0.325450', '0.325450', '0.341320', '0.341320', '0.349970', '0.349970', '0.360280', '0.360280', '0.360280', '0.356480', '0.356480', '0.356480', '0.351970', '0.351970', '0.337430', '0.320800', '0.320800', '0.298580', '0.298580', '0.298580', '0.273190', '0.273190', '0.243770', '0.243770', '0.217540', '0.217540', '0.192540', '0.192540', '0.167060', '0.167060', '0.142390', '0.142390', '0.118810', '0.118810', '0.118810', '0.092889', '0.092889', '0.067951', '0.067951', '0.041103', '0.041103', '0.018568', '0.018568', '-0.004706', '-0.022529', '-0.022529', '-0.041174', '-0.041174', '-0.041174…
name.category id: atom_type_scat
name.object id: hi_ang_Fox_c2
type.container: Single
type.contents: Real
type.purpose: Number
type.source: Assigned
units.code: angstrom_squared
subclass of: ATOM TYPE SCAT
subclass of: Assigned
subclass of: Number
subclass of: Real
subclass of: Single

atom type scat.hi ang Fox c3
type: Class
pref label: _atom_type_scat.hi_ang_Fox_c3
definition.id: _atom_type_scat.hi_ang_Fox_c3
definition.update: 2023-06-03
description.text: The set of data items used to define Fox et al. coefficients for generation of high angle (2.0 < s < 6.0 Å^-1^) X-ray scattering factors. f(s) = exp(Sum(c~i~ * s^i^, i=0:3)) where s = sin(θ)/λ and θ is the diffraction angle and λ is the wavelength of the incident radiation in angstroms. Ref: International Tables for Crystallography, Vol. C (1991) Table 6.1.1.5
enumeration.def index id: _atom_type.symbol
enumeration default.index: ['H', 'D', 'H1-', 'He', 'Li', 'Li1+', 'Be', 'Be2+', 'B', 'C', 'N', 'O', 'O1-', 'F', 'F1-', 'Ne', 'Na', 'Na1+', 'Mg', 'Mg2+', 'Al', 'Al3+', 'Si', 'Si4+', 'P', 'S', 'Cl', 'Cl1-', 'Ar', 'K', 'K1+', 'Ca', 'Ca2+', 'Sc', 'Sc3+', 'Ti', 'Ti2+', 'Ti3+', 'Ti4+', 'V', 'V2+', 'V3+', 'V5+', 'Cr', 'Cr2+', 'Cr3+', 'Mn', 'Mn2+', 'Mn3+', 'Mn4+', 'Fe', 'Fe2+', 'Fe3+', 'Co', 'Co2+', 'Co3+', 'Ni', 'Ni2+', 'Ni3+', 'Cu', 'Cu1+', 'Cu2+', 'Zn', 'Zn2+', 'Ga', 'Ga3+', 'Ge', 'Ge4+', 'As', 'Se', 'Br', 'Br1-', 'Kr', 'Rb', 'Rb1+', 'Sr', 'Sr2+', 'Y', 'Y3+', 'Zr', 'Zr4+', 'Nb', 'Nb3+', 'Nb5+', 'Mo', 'Mo3+', 'Mo5+', 'Mo6+', 'Tc', 'Ru', 'Ru3+', 'Ru4+', 'Rh', 'Rh3+', 'Rh4+', 'Pd', 'Pd2+', 'Pd4+', 'Ag', 'Ag1+', 'Ag2+', 'Cd', 'Cd2+', 'In', 'In3+', 'Sn', 'Sn2+', 'Sn4+', 'Sb', 'Sb3+', 'Sb5+', 'Te', 'I', 'I1-', 'Xe', 'Cs', 'Cs1+', 'Ba', 'Ba2+', 'La', 'La3+', 'Ce', 'Ce3+', 'Ce4+', 'Pr', 'Pr3+', 'Pr4+', 'Nd', 'Nd3+', 'Pm', 'Sm', 'Sm3+', 'Eu', 'Eu2+', 'Eu3+', 'Gd', 'Gd3+', 'Tb', 'Tb3+', 'Dy', 'Dy3+', 'Ho', 'Ho3+', 'Er', 'Er3+', 'Tm', 'Tm3+', 'Yb', 'Yb2+', 'Yb3+', 'Lu', 'Lu3+', 'Hf', 'Hf4+', 'Ta', 'Ta5+', 'W', 'W6+', 'Re', 'Os', 'Os4+', 'Ir', 'Ir3+', 'Ir4+', 'Pt', 'Pt2+', 'Pt4+', 'Au', 'Au1+', 'Au3+', 'Hg', 'Hg1+', 'Hg2+', 'Tl', 'Tl1+', 'Tl3+', 'Pb', 'Pb2+', 'Pb4+', 'Bi', 'Bi3+', 'Bi5+', 'Po', 'At', 'Rn', 'Fr', 'Ra', 'Ra2+', 'Ac', 'Ac3+', 'Th', 'Th4+', 'Pa', 'U', 'U3+', 'U4+', 'U6+', 'Np', 'Np3+', 'Np4+', 'Np6+', 'Pu', 'Pu3+', 'Pu4+', 'Pu6+', 'Am', 'Cm', 'Bk', 'Cf']
enumeration default.value: ['0.0', '0.0', '0.0', '-0.0254760', '-0.0071949', '-0.0071949', '-0.0004297', '-0.0004297', '-0.0065981', '-0.0042715', '0.0002472', '0.0047500', '0.0047500', '0.0054352', '0.0054352', '0.0060957', '0.0076974', '0.0076974', '0.0082738', '0.0082738', '0.0072294', '0.0072294', '0.0055631', '0.0055631', '0.0020731', '-0.0026058', '-0.0076135', '-0.0076135', '-0.0132510', '-0.0191290', '-0.0191290', '-0.0245670', '-0.0245670', '-0.0285330', '-0.0285330', '-0.0311710', '-0.0311710', '-0.0311710', '-0.0311710', '-0.0322040', '-0.0322040', '-0.0322040', '-0.0322040', '-0.0317520', '-0.0317520', '-0.0317520', '-0.0302150', '-0.0302150', '-0.0302150', '-0.0302150', '-0.0271990', '-0.0271990', '-0.0271990', '-0.0237050', '-0.0237050', '-0.0237050', '-0.0194290', '-0.0194290', '-0.0194290', '-0.0149760', '-0.0149760', '-0.0149760', '-0.0102160', '-0.0102160', '-0.0055471', '-0.0055471', '-0.0009984', '-0.0009984', '0.0032231', '0.0069837', '0.0100950', '0.0100950', '0.0127070', '0.0145320', '0.0145320', '0.0155410', '0.0155410', '0.0159630', '0.0159630', '0.0151820', '0.0151820', '0.0150150', '0.0150150', '0.0150150', '0.0124010', '0.0124010', '0.0124010', '0.0124010', '0.0106630', '0.0079060', '0.0079060', '0.0079060', '0.0049443', '0.0049443', '0.0049443', '0.0015404', '0.0015404', '0.0015404', '-0.0025659', '-0.0025659', '-0.0025659', '-0.0060990', '-0.0060990', '-0.0103910', '-0.0103910', '-0.0129860', '-0.0129860', '-0.0129860', '-0.0161640', '-0.0161640', '-0.0161640', '-0.0186420', '-0.0213920', '-0.0213920', '-0.0234290', '-0.0249220', '-0.0249220', '-0.0259590', '-0.0259590', '-0.0264050', '-0.0264050', '-0.0270670', '-0.0270670', '-0.0270670', '-0.0265180', '-0.0265180', '-0.0265180', '-0.0259010', '-0.0259010', '-0.0244210', '-0.0228170', '-0.0228170', '-0.0207460', '-0.0207460', '-0.0207460', '-0.0184040', '-0.0184040', '-0.0157950', '-0.0157950', '-0.0134550', '-0.0134550', '-0.0113090', '-0.0113090', '-0.0091467', '-0.0091467', '-0.0070804', '-0.0070804', '-0.005…
name.category id: atom_type_scat
name.object id: hi_ang_Fox_c3
type.container: Single
type.contents: Real
type.purpose: Number
type.source: Assigned
units.code: angstrom_cubed
subclass of: ATOM TYPE SCAT
subclass of: Assigned
subclass of: Number
subclass of: Real
subclass of: Single

atom type scat.hi ang Fox coeffs
type: Class
pref label: _atom_type_scat.hi_ang_Fox_coeffs
definition.id: _atom_type_scat.hi_ang_Fox_coeffs
definition.update: 2023-06-16
description.text: The set of Fox et al. coefficients for generating high angle X-ray scattering factors. [ c0, c1, c2, c3 ] Ref: International Tables for Crystallography, Vol. C (1991) Table 6.1.1.5
method.expression: With t as atom_type_scat _atom_type_scat.hi_ang_Fox_coeffs = [t.hi_ang_Fox_c0,t.hi_ang_Fox_c1,t.hi_ang_Fox_c2,t.hi_ang_Fox_c3]
method.purpose: Evaluation
name.category id: atom_type_scat
name.object id: hi_ang_Fox_coeffs
type.container: List
type.contents: Real
type.dimension: [4]
type.purpose: Number
type.source: Derived
units.code: unspecified
subclass of: ATOM TYPE SCAT
subclass of: Derived
subclass of: List
subclass of: Number
subclass of: Real

atom type scat.inv Mott Bethe coefs
type: Class
pref label: _atom_type_scat.inv_Mott_Bethe_coefs
definition.id: _atom_type_scat.inv_Mott_Bethe_coefs
definition.update: 2023-06-16
description.text: The set of Gaussian coefficients for use in the inverse Mott-Bethe relationship for generating X-ray scattering factors: [ e, c_1, d_1, c_2, d_2, ... , c_N, d_N ]. f(s; Z) = Z - 8π * a~0~ * s^2^ * (e + Sum( c~i~ * exp(-d~i~ * s^2^), i=1:N)) where s = sin(θ)/λ, a~0~ is the Bohr radius, and Z is the atomic number. θ is the diffraction angle and λ is the wavelength of the incident radiation in angstroms.
name.category id: atom_type_scat
name.object id: inv_Mott_Bethe_coefs
type.container: List
type.contents: Real
type.dimension: []
type.purpose: Measurand
type.source: Derived
units.code: unspecified
subclass of: ATOM TYPE SCAT
subclass of: Derived
subclass of: List
subclass of: Measurand
subclass of: Real

atom type scat.inv Mott Bethe coefs su
type: Class
pref label: _atom_type_scat.inv_Mott_Bethe_coefs_su
definition.id: _atom_type_scat.inv_Mott_Bethe_coefs_su
definition.update: 2023-07-01
description.text: Standard uncertainty of _atom_type_scat.inv_Mott_Bethe_coefs.
name.category id: atom_type_scat
name.linked item id: _atom_type_scat.inv_Mott_Bethe_coefs
name.object id: inv_Mott_Bethe_coefs_su
type.container: List
type.contents: Real
type.dimension: []
type.purpose: SU
type.source: Related
units.code: unspecified
subclass of: ATOM TYPE SCAT
subclass of: List
subclass of: Real
subclass of: Related
subclass of: SU

atom type scat.inv Mott Bethe lower limit
type: Class
pref label: _atom_type_scat.inv_Mott_Bethe_lower_limit
definition.id: _atom_type_scat.inv_Mott_Bethe_lower_limit
definition.update: 2023-04-09
description.text: The inclusive lower limit of s for which the corresponding Gaussian coefficients are valid. See _atom_type_scat.inv_Mott_Bethe_coefs.
name.category id: atom_type_scat
name.object id: inv_Mott_Bethe_lower_limit
type.container: Single
type.contents: Real
type.purpose: Number
type.source: Derived
units.code: reciprocal_angstroms
subclass of: ATOM TYPE SCAT
subclass of: Derived
subclass of: Number
subclass of: Real
subclass of: Single

atom type scat.inv Mott Bethe upper limit
type: Class
pref label: _atom_type_scat.inv_Mott_Bethe_upper_limit
definition.id: _atom_type_scat.inv_Mott_Bethe_upper_limit
definition.update: 2023-04-09
description.text: The exclusive upper limit of s for which the corresponding Gaussian coefficients are valid. See _atom_type_scat.inv_Mott_Bethe_coefs.
name.category id: atom_type_scat
name.object id: inv_Mott_Bethe_upper_limit
type.container: Single
type.contents: Real
type.purpose: Number
type.source: Derived
units.code: reciprocal_angstroms
subclass of: ATOM TYPE SCAT
subclass of: Derived
subclass of: Number
subclass of: Real
subclass of: Single

atom type scat.length neutron
type: Class
pref label: _atom_type_scat.length_neutron
alias.definition id: ['_atom_type_scat_length_neutron', '_atom_type.scat_length_neutron']
definition.id: _atom_type_scat.length_neutron
definition.update: 2012-11-20
description.text: The bound coherent scattering length for the atom type at the isotopic composition used for the diffraction experiment.
name.category id: atom_type_scat
name.object id: length_neutron
type.container: Single
type.contents: Real
type.purpose: Number
type.source: Assigned
units.code: femtometres
subclass of: ATOM TYPE SCAT
subclass of: Assigned
subclass of: Number
subclass of: Real
subclass of: Single

atom type scat.source
type: Class
pref label: _atom_type_scat.source
alias.definition id: ['_atom_type_scat_source', '_atom_type.scat_source']
definition.id: _atom_type_scat.source
definition.update: 2012-11-20
description.text: Reference to source of scattering factors used for this atom type.
description example.case: International Tables Vol. IV Table 2.4.6B
name.category id: atom_type_scat
name.object id: source
type.container: Single
type.contents: Text
type.purpose: Describe
type.source: Recorded
subclass of: ATOM TYPE SCAT
subclass of: Describe
subclass of: Recorded
subclass of: Single
subclass of: Text

atom type scat.symbol
type: Class
pref label: _atom_type_scat.symbol
alias.definition id: _atom_type_scat_symbol
definition.id: _atom_type_scat.symbol
definition.update: 2021-10-27
description.text: The identity of the atom specie(s) representing this atom type. See _atom_type.symbol for further details.
name.category id: atom_type_scat
name.linked item id: _atom_type.symbol
name.object id: symbol
type.container: Single
type.contents: Word
type.purpose: Link
type.source: Assigned
subclass of: ATOM TYPE SCAT
subclass of: Assigned
subclass of: Link
subclass of: Single
subclass of: Word

atom type scat.versus stol list
type: Class
pref label: _atom_type_scat.versus_stol_list
alias.definition id: ['_atom_type_scat_versus_stol_list', '_atom_type.scat_versus_stol_list']
definition.id: _atom_type_scat.versus_stol_list
definition.update: 2023-07-05
definition replaced.by: ['_atom_scat_versus_stol.atom_type', '_atom_scat_versus_stol.stol_value', '_atom_scat_versus_stol.scat_value']
definition replaced.id: ['1', '2', '3']
description.text: Deprecated. Data items from the ATOM_SCAT_VERSUS_STOL category should be used instead of this item. A table of scattering factors as a function of sin(θ)/λ (sin theta over lambda, stol). This table should be well-commented to indicate the items present. Regularly formatted lists are strongly recommended.
name.category id: atom_type_scat
name.object id: versus_stol_list
type.container: Single
type.contents: Text
type.purpose: Describe
type.source: Recorded
subclass of: ATOM TYPE SCAT
subclass of: Describe
subclass of: Recorded
subclass of: Single
subclass of: Text

audit.block DOI
type: Class
pref label: _audit.block_DOI
alias.definition id: _audit_block_DOI
definition.id: _audit.block_DOI
definition.update: 2023-02-02
description.text: The digital object identifier (DOI) registered to identify the data set publication represented by the current data block. This can be used as a unique identifier for the data block so long as the code used is a valid DOI (i.e. begins with a valid publisher prefix assigned by a Registration Agency and a suffix guaranteed to be unique by the publisher) and has had its metadata deposited with a DOI Registration Agency. A DOI is a unique character string identifying any object of intellectual property. It provides a persistent identifier for an object on a digital network and permits the association of related current data in a structured extensible way. A DOI is an implementation of the Internet concepts of Uniform Resource Name and Universal Resource Locator managed according to the specifications of the International DOI Foundation (see https://www.doi.org/).
description example.case: 10.5517/CC6V9DQ
name.category id: audit
name.object id: block_DOI
type.container: Single
type.contents: Text
type.purpose: Encode
type.source: Assigned
subclass of: AUDIT
subclass of: Assigned
subclass of: Encode
subclass of: Single
subclass of: Text

audit.block code
type: Class
pref label: _audit.block_code
alias.definition id: ['_audit_block_code', '_audit.revision_id']
definition.id: _audit.block_code
definition.update: 2019-01-09
description.text: A unique block code identifier for each revision.
description example.case: TOZ_1991-03-20
name.category id: audit
name.object id: block_code
type.container: Single
type.contents: Word
type.purpose: Encode
type.source: Recorded
subclass of: AUDIT
subclass of: Encode
subclass of: Recorded
subclass of: Single
subclass of: Word

audit.creation date
type: Class
pref label: _audit.creation_date
alias.definition id: _audit_creation_date
definition.id: _audit.creation_date
definition.update: 2019-03-26
description.text: The timestamp of the data revision.
description example.case: ['1991-03-20', '2019-03-26T10:33:06Z', '2019-03-26T18:33:06.42-08:00']
name.category id: audit
name.object id: creation_date
type.container: Single
type.contents: DateTime
type.purpose: Encode
type.source: Recorded
subclass of: AUDIT
subclass of: DateTime
subclass of: Encode
subclass of: Recorded
subclass of: Single

audit.creation method
type: Class
pref label: _audit.creation_method
alias.definition id: _audit_creation_method
definition.id: _audit.creation_method
definition.update: 2012-11-29
description.text: A description of how the revision was applied to the data.
description example.case: spawned by the program QBEE
name.category id: audit
name.object id: creation_method
type.container: Single
type.contents: Text
type.purpose: Describe
type.source: Recorded
subclass of: AUDIT
subclass of: Describe
subclass of: Recorded
subclass of: Single
subclass of: Text

audit.schema
type: Class
pref label: _audit.schema
definition.id: _audit.schema
definition.update: 2021-08-18
description.text: This data item identifies the type of information contained in the data block. Software written for one schema will not, in general, correctly interpret datafiles written against a different schema. Specifically, each value of _audit.schema corresponds to a list of categories that were (potentially implicitly) restricted to a single packet in the default Base schema, but which can contain multiple packets in the specified schema. All categories containing child keys of the listed categories may also contain multiple packets and do not need to be listed. The category list for each schema may instead be determined from examination of the dictionaries that this data block conforms to (see _audit_conform.dict_name).
enumeration.default: Base
enumeration set.detail: ['\n Original Core CIF schema.', '\n space_group category is looped.', '\n Entry category is defined and looped: information from multiple data\n blocks in one block.', '\n Examine dictionaries listed using data items from the AUDIT_CONFORM\n category.', '\n Locally modified dictionaries. These datafiles should not be\n distributed.']
enumeration set.state: ['Base', 'Space group tables', 'Entry', 'Custom', 'Local']
name.category id: audit
name.object id: schema
type.container: Single
type.contents: Text
type.purpose: State
type.source: Assigned
subclass of: AUDIT
subclass of: Assigned
subclass of: Single
subclass of: State
subclass of: Text

audit.update record
type: Class
pref label: _audit.update_record
alias.definition id: _audit_update_record
definition.id: _audit.update_record
definition.update: 2021-08-18
description.text: A description of the revision applied to the data.
description example.case: Updated by coeditor
name.category id: audit
name.object id: update_record
type.container: Single
type.contents: Text
type.purpose: Describe
type.source: Recorded
subclass of: AUDIT
subclass of: Describe
subclass of: Recorded
subclass of: Single
subclass of: Text

audit author.address
type: Class
pref label: _audit_author.address
alias.definition id: _audit_author_address
definition.id: _audit_author.address
definition.update: 2019-01-09
description.text: The address of an author of this data block. If there are multiple authors, _audit_author.address is looped with _audit_author.name.
description example.case: Department Institute Street City and postcode COUNTRY
name.category id: audit_author
name.object id: address
type.container: Single
type.contents: Text
type.purpose: Describe
type.source: Recorded
subclass of: AUDIT AUTHOR
subclass of: Describe
subclass of: Recorded
subclass of: Single
subclass of: Text

audit author.email
type: Class
pref label: _audit_author.email
definition.id: _audit_author.email
definition.update: 2023-06-02
description.text: The electronic mail address of an author of the data block, in a form recognizable to international networks. The format of e-mail addresses is given in Section 3.4, Address Specification, of Internet Message Format, RFC 2822, P. Resnick (Editor), Network Standards Group, April 2001.
description example.case: ['name@host.domain.country', 'bm@iucr.org']
name.category id: audit_author
name.object id: email
type.container: Single
type.contents: Text
type.purpose: Encode
type.source: Recorded
subclass of: AUDIT AUTHOR
subclass of: Encode
subclass of: Recorded
subclass of: Single
subclass of: Text

audit author.fax
type: Class
pref label: _audit_author.fax
definition.id: _audit_author.fax
definition.update: 2023-06-02
description.text: Facsimile telephone number of an author of the data block. The recommended style is the international dialing prefix, followed by the area code in parentheses, followed by the local number with no spaces. The earlier convention of including the international dialing prefix in parentheses is no longer recommended.
description example.case: ['12(34)9477334', '12()349477334']
name.category id: audit_author
name.object id: fax
type.container: Single
type.contents: Text
type.purpose: Encode
type.source: Recorded
subclass of: AUDIT AUTHOR
subclass of: Encode
subclass of: Recorded
subclass of: Single
subclass of: Text

audit author.id
type: Class
pref label: _audit_author.id
definition.id: _audit_author.id
definition.update: 2023-02-02
description.text: Arbitrary identifier for this author.
method.expression: _enumeration.default = Unique_id(audit_author.id)
method.purpose: Definition
name.category id: audit_author
name.object id: id
type.container: Single
type.contents: Word
type.purpose: Key
type.source: Related
subclass of: AUDIT AUTHOR
subclass of: Key
subclass of: Related
subclass of: Single
subclass of: Word

audit author.id ORCID
type: Class
pref label: _audit_author.id_ORCID
definition.id: _audit_author.id_ORCID
definition.update: 2023-02-02
description.text: Identifier in the ORCID Registry of a publication author. ORCID is an open, non-profit, community-driven service to provide a registry of unique researcher identifiers (https://orcid.org/).
description example.case: 0000-0003-0391-0002
name.category id: audit_author
name.object id: id_ORCID
type.container: Single
type.contents: Code
type.purpose: Encode
type.source: Recorded
subclass of: AUDIT AUTHOR
subclass of: Code
subclass of: Encode
subclass of: Recorded
subclass of: Single

audit author.name
type: Class
pref label: _audit_author.name
alias.definition id: _audit_author_name
definition.id: _audit_author.name
definition.update: 2023-01-10
description.text: The name of an author of this data block. If there are multiple authors, _audit_author.name is looped with _audit_author.address. The family name(s), followed by a comma and including any dynastic components, precedes the first name(s) or initial(s). For authors with only one name, provide the full name without abbreviation.
description example.case: ['Bleary, Percival R.', "O'Neil, F.K.", 'Van den Bossche, G.', 'Yang, D.-L.', 'Simonov, Yu.A.', 'Müller, H.A.', 'Ross II, C.R.', 'Chandra']
name.category id: audit_author
name.object id: name
type.container: Single
type.contents: Text
type.purpose: Describe
type.source: Recorded
subclass of: AUDIT AUTHOR
subclass of: Describe
subclass of: Recorded
subclass of: Single
subclass of: Text

audit author.phone
type: Class
pref label: _audit_author.phone
definition.id: _audit_author.phone
definition.update: 2023-06-02
description.text: Telephone number of an author of the data block. The recommended style is the international dialing prefix, followed by the area code in parentheses, followed by the local number and any extension number prefixed by 'x', with no spaces. The earlier convention of including the international dialing prefix in parentheses is no longer recommended.
description example.case: ['12(34)9477330', '12()349477330', '12(34)9477330x5543']
name.category id: audit_author
name.object id: phone
type.container: Single
type.contents: Text
type.purpose: Encode
type.source: Recorded
subclass of: AUDIT AUTHOR
subclass of: Encode
subclass of: Recorded
subclass of: Single
subclass of: Text

audit author role.id
type: Class
pref label: _audit_author_role.id
definition.id: _audit_author_role.id
definition.update: 2023-02-02
description.text: Unique identifier for the author for whom a role is identified. This may be repeated where an author took on multiple roles. The identifier for the author is drawn from the list of authors given in the AUDIT_AUTHOR category.
name.category id: audit_author_role
name.linked item id: _audit_author.id
name.object id: id
type.container: Single
type.contents: Word
type.purpose: Link
type.source: Related
subclass of: AUDIT AUTHOR ROLE
subclass of: Link
subclass of: Related
subclass of: Single
subclass of: Word

audit author role.role
type: Class
pref label: _audit_author_role.role
definition.id: _audit_author_role.role
definition.update: 2023-01-13
description.text: The role taken by the author identified by _audit_author_role.id, drawn from a predefined list. Additional details can be provided in _audit_author_role.special_details
enumeration set.detail: ['\n Conceived and/or designed the experiment.', '\n Synthesized the samples.', '\n Prepared the samples for measurement, e.g. crystallized or\n recrystallized the sample.', '\n Performed non-crystallographic measurements on the samples.', '\n Collected and/or reduced diffraction data.', '\n Obtained fitted parameters, such as a structural model, from the data.', '\n Developed bespoke software for specialised data processing and/or\n analysis.', '\n Prepared the final CIF file.', '\n None of the listed roles. See _audit_author_role.special_details.']
enumeration set.state: ['design', 'synthesis', 'preparation', 'characterisation', 'measurement', 'analysis', 'software', 'submission', 'other']
name.category id: audit_author_role
name.object id: role
type.container: Single
type.contents: Text
type.purpose: State
type.source: Assigned
subclass of: AUDIT AUTHOR ROLE
subclass of: Assigned
subclass of: Single
subclass of: State
subclass of: Text

audit author role.special details
type: Class
pref label: _audit_author_role.special_details
definition.id: _audit_author_role.special_details
definition.update: 2020-09-17
description.text: Description of the contribution of the author identified by _audit_author_role.id.
name.category id: audit_author_role
name.object id: special_details
type.container: Single
type.contents: Text
type.purpose: Describe
type.source: Assigned
subclass of: AUDIT AUTHOR ROLE
subclass of: Assigned
subclass of: Describe
subclass of: Single
subclass of: Text

audit conform.dict location
type: Class
pref label: _audit_conform.dict_location
alias.definition id: _audit_conform_dict_location
definition.id: _audit_conform.dict_location
definition.update: 2012-11-29
description.text: File name or uniform resource locator (URL) where the conformant data dictionary resides.
name.category id: audit_conform
name.object id: dict_location
type.container: Single
type.contents: Text
type.purpose: Encode
type.source: Recorded
subclass of: AUDIT CONFORM
subclass of: Encode
subclass of: Recorded
subclass of: Single
subclass of: Text

audit conform.dict name
type: Class
pref label: _audit_conform.dict_name
alias.definition id: _audit_conform_dict_name
definition.id: _audit_conform.dict_name
definition.update: 2012-11-29
description.text: Name identifying highest-level data dictionary defining data names used in this file.
name.category id: audit_conform
name.object id: dict_name
type.container: Single
type.contents: Text
type.purpose: Encode
type.source: Recorded
subclass of: AUDIT CONFORM
subclass of: Encode
subclass of: Recorded
subclass of: Single
subclass of: Text

audit conform.dict version
type: Class
pref label: _audit_conform.dict_version
alias.definition id: _audit_conform_dict_version
definition.id: _audit_conform.dict_version
definition.update: 2021-11-04
description.text: Code for the version of data dictionary defining data names used in this file.
name.category id: audit_conform
name.object id: dict_version
type.container: Single
type.contents: Word
type.purpose: Encode
type.source: Recorded
subclass of: AUDIT CONFORM
subclass of: Encode
subclass of: Recorded
subclass of: Single
subclass of: Word

audit contact author.address
type: Class
pref label: _audit_contact_author.address
alias.definition id: _audit_contact_author_address
definition.id: _audit_contact_author.address
definition.update: 2019-01-09
description.text: The mailing address of the author of the data block to whom correspondence should be addressed.
description example.case: Department Institute Street City and postcode COUNTRY
name.category id: audit_contact_author
name.object id: address
type.container: Single
type.contents: Text
type.purpose: Describe
type.source: Recorded
subclass of: AUDIT CONTACT AUTHOR
subclass of: Describe
subclass of: Recorded
subclass of: Single
subclass of: Text

audit contact author.email
type: Class
pref label: _audit_contact_author.email
alias.definition id: _audit_contact_author_email
definition.id: _audit_contact_author.email
definition.update: 2012-11-29
description.text: The electronic mail address of the author of the data block to whom correspondence should be addressed, in a form recognizable to international networks. The format of e-mail addresses is given in Section 3.4, Address Specification, of Internet Message Format, RFC 2822, P. Resnick (Editor), Network Standards Group, April 2001.
description example.case: ['name@host.domain.country', 'bm@iucr.org']
name.category id: audit_contact_author
name.object id: email
type.container: Single
type.contents: Text
type.purpose: Encode
type.source: Recorded
subclass of: AUDIT CONTACT AUTHOR
subclass of: Encode
subclass of: Recorded
subclass of: Single
subclass of: Text

audit contact author.fax
type: Class
pref label: _audit_contact_author.fax
alias.definition id: _audit_contact_author_fax
definition.id: _audit_contact_author.fax
definition.update: 2012-11-29
description.text: Facsimile telephone number of the author submitting the manuscript and data block. The recommended style is the international dialing prefix, followed by the area code in parentheses, followed by the local number with no spaces. The earlier convention of including the international dialing prefix in parentheses is no longer recommended.
description example.case: ['12(34)9477334', '12()349477334']
name.category id: audit_contact_author
name.object id: fax
type.container: Single
type.contents: Text
type.purpose: Encode
type.source: Recorded
subclass of: AUDIT CONTACT AUTHOR
subclass of: Encode
subclass of: Recorded
subclass of: Single
subclass of: Text

audit contact author.id
type: Class
pref label: _audit_contact_author.id
definition.id: _audit_contact_author.id
definition.update: 2023-02-02
description.text: Arbitrary identifier for this author.
method.expression: with aca as audit_contact_author count = 0 target = '' loop aa as audit_author { if (aca.name == aa.name) { count++ target = aa.id } } if (count == 1) { _enumeration.default = target } else { _enumeration.default = missing }
method.purpose: Definition
name.category id: audit_contact_author
name.linked item id: _audit_author.id
name.object id: id
type.container: Single
type.contents: Word
type.purpose: Link
type.source: Related
subclass of: AUDIT CONTACT AUTHOR
subclass of: Link
subclass of: Related
subclass of: Single
subclass of: Word

audit contact author.name
type: Class
pref label: _audit_contact_author.name
alias.definition id: ['_audit_contact_author_name', '_audit_contact_author']
definition.id: _audit_contact_author.name
definition.update: 2023-01-10
description.text: The name of the author of the data block to whom correspondence should be addressed. The family name(s), followed by a comma and including any dynastic components, precedes the first name(s) or initial(s). For authors with only one name, provide the full name without abbreviation.
description example.case: ['Bleary, Percival R.', "O'Neil, F.K.", 'Van den Bossche, G.', 'Chandra']
name.category id: audit_contact_author
name.object id: name
type.container: Single
type.contents: Text
type.purpose: Describe
type.source: Recorded
subclass of: AUDIT CONTACT AUTHOR
subclass of: Describe
subclass of: Recorded
subclass of: Single
subclass of: Text

audit contact author.phone
type: Class
pref label: _audit_contact_author.phone
alias.definition id: _audit_contact_author_phone
definition.id: _audit_contact_author.phone
definition.update: 2012-11-29
description.text: Telephone number of author submitting the manuscript and data block. The recommended style is the international dialing prefix, followed by the area code in parentheses, followed by the local number and any extension number prefixed by 'x', with no spaces. The earlier convention of including the international dialing prefix in parentheses is no longer recommended.
description example.case: ['12(34)9477330', '12()349477330', '12(34)9477330x5543']
name.category id: audit_contact_author
name.object id: phone
type.container: Single
type.contents: Text
type.purpose: Encode
type.source: Recorded
subclass of: AUDIT CONTACT AUTHOR
subclass of: Encode
subclass of: Recorded
subclass of: Single
subclass of: Text

audit link.block code
type: Class
pref label: _audit_link.block_code
alias.definition id: _audit_link_block_code
definition.id: _audit_link.block_code
definition.update: 2021-10-27
description.text: The value of _audit.block_code associated with a data block in the current file related to the current data block. The special value '.' may be used to refer to the current data block for completeness.
name.category id: audit_link
name.object id: block_code
type.container: Single
type.contents: Word
type.purpose: Encode
type.source: Recorded
subclass of: AUDIT LINK
subclass of: Encode
subclass of: Recorded
subclass of: Single
subclass of: Word

audit link.block description
type: Class
pref label: _audit_link.block_description
alias.definition id: _audit_link_block_description
definition.id: _audit_link.block_description
definition.update: 2012-11-29
description.text: Description of the relationship of the referenced data block to the current one.
name.category id: audit_link
name.object id: block_description
type.container: Single
type.contents: Text
type.purpose: Describe
type.source: Recorded
subclass of: AUDIT LINK
subclass of: Describe
subclass of: Recorded
subclass of: Single
subclass of: Text

audit support.award number
type: Class
pref label: _audit_support.award_number
definition.id: _audit_support.award_number
definition.update: 2020-08-23
description.text: The award number associated with this source of support.
description example.case: FA9550-14-1-0409
name.category id: audit_support
name.object id: award_number
type.container: Single
type.contents: Text
type.purpose: Describe
type.source: Recorded
subclass of: AUDIT SUPPORT
subclass of: Describe
subclass of: Recorded
subclass of: Single
subclass of: Text

audit support.award recipient
type: Class
pref label: _audit_support.award_recipient
definition.id: _audit_support.award_recipient
definition.update: 2020-08-23
description.text: The recipient of the support. May be an individual or institution.
description example.case: Cardiff University
name.category id: audit_support
name.object id: award_recipient
type.container: Single
type.contents: Text
type.purpose: Describe
type.source: Recorded
subclass of: AUDIT SUPPORT
subclass of: Describe
subclass of: Recorded
subclass of: Single
subclass of: Text

audit support.award type
type: Class
pref label: _audit_support.award_type
definition.id: _audit_support.award_type
definition.update: 2020-08-23
description.text: Type or kind of award.
enumeration set.detail: ['\n Funds were drawn from an unobligated, discretionary source under the\n control of one of the participants in the research program. This\n includes prize money and personal funds.', '\n Funds were provided by an organization or person outside the research\n program for the specific purpose of supporting the research, as\n directed by the primary investigator', '\n Funds were provided as part of a contractual agreement not covered by\n other award types.', '\n Funds were provided specifically to support a student in conducting\n research, whether directly or indirectly. This category includes\n scholarships and bursaries where the student is expected to engage in\n research.', '\n Other type of support, including financial support not explicitly\n directed towards research. This category includes scholarships and\n bursaries for students that cover living expenses while pursuing\n higher education with no requirement to conduct research.']
enumeration set.state: ['gift', 'grant', 'contract', 'studentship', 'other']
name.category id: audit_support
name.object id: award_type
type.container: Single
type.contents: Text
type.purpose: State
type.source: Recorded
subclass of: AUDIT SUPPORT
subclass of: Recorded
subclass of: Single
subclass of: State
subclass of: Text

audit support.funding organization
type: Class
pref label: _audit_support.funding_organization
definition.id: _audit_support.funding_organization
definition.update: 2023-02-02
description.text: The name of the organization providing funding support for the data collected and analysed in the data block. The recommended source for such names is the Open Funder Registry (https://gitlab.com/crossref/open_funder_registry).
description example.case: National Center for Complementary and Alternative Medicine
name.category id: audit_support
name.object id: funding_organization
type.container: Single
type.contents: Text
type.purpose: Describe
type.source: Recorded
subclass of: AUDIT SUPPORT
subclass of: Describe
subclass of: Recorded
subclass of: Single
subclass of: Text

audit support.funding organization DOI
type: Class
pref label: _audit_support.funding_organization_DOI
definition.id: _audit_support.funding_organization_DOI
definition.update: 2023-01-13
description.text: The Digital Object Identifier (DOI) associated with the Organization providing funding support for the data collected and analysed in the data block. In accordance with CrossRef guidelines, the full URI of the resolved page describing the funding organization should be given (i.e. including the https://doi.org/ component).
description example.case: https://doi.org/10.13039/100000064
name.category id: audit_support
name.object id: funding_organization_DOI
type.container: Single
type.contents: Text
type.purpose: Encode
type.source: Recorded
subclass of: AUDIT SUPPORT
subclass of: Encode
subclass of: Recorded
subclass of: Single
subclass of: Text

audit support.id
type: Class
pref label: _audit_support.id
definition.id: _audit_support.id
definition.update: 2023-02-02
description.text: An arbitrary unique identifier for each source of support for the data collected and analysed in the data block.
name.category id: audit_support
name.object id: id
type.container: Single
type.contents: Word
type.purpose: Key
type.source: Assigned
subclass of: AUDIT SUPPORT
subclass of: Assigned
subclass of: Key
subclass of: Single
subclass of: Word

cell.angle alpha
type: Class
pref label: _cell.angle_alpha
alias.definition id: _cell_angle_alpha
definition.id: _cell.angle_alpha
definition.update: 2023-07-01
description.text: The angle between the bounding cell axes.
enumeration.range: 0.0:180.0
name.category id: cell
name.object id: angle_alpha
type.container: Single
type.contents: Real
type.purpose: Measurand
type.source: Derived
units.code: degrees
subclass of: CELL
subclass of: Derived
subclass of: Measurand
subclass of: Real
subclass of: Single

cell.angle alpha su
type: Class
pref label: _cell.angle_alpha_su
alias.definition id: ['_cell_angle_alpha_su', '_cell.angle_alpha_esd']
definition.id: _cell.angle_alpha_su
definition.update: 2023-07-01
description.text: Standard uncertainty of the angle between the bounding cell axes.
name.category id: cell
name.linked item id: _cell.angle_alpha
name.object id: angle_alpha_su
type.container: Single
type.contents: Real
type.purpose: SU
type.source: Related
units.code: degrees
subclass of: CELL
subclass of: Real
subclass of: Related
subclass of: SU
subclass of: Single

cell.angle beta
type: Class
pref label: _cell.angle_beta
alias.definition id: _cell_angle_beta
definition.id: _cell.angle_beta
definition.update: 2023-07-01
description.text: The angle between the bounding cell axes.
enumeration.range: 0.0:180.0
name.category id: cell
name.object id: angle_beta
type.container: Single
type.contents: Real
type.purpose: Measurand
type.source: Derived
units.code: degrees
subclass of: CELL
subclass of: Derived
subclass of: Measurand
subclass of: Real
subclass of: Single

cell.angle beta su
type: Class
pref label: _cell.angle_beta_su
alias.definition id: ['_cell_angle.beta_su', '_cell_angle_beta_su', '_cell.angle_beta_esd']
definition.id: _cell.angle_beta_su
definition.update: 2023-07-01
description.text: Standard uncertainty of the angle between the bounding cell axes.
name.category id: cell
name.linked item id: _cell.angle_beta
name.object id: angle_beta_su
type.container: Single
type.contents: Real
type.purpose: SU
type.source: Related
units.code: degrees
subclass of: CELL
subclass of: Real
subclass of: Related
subclass of: SU
subclass of: Single

cell.angle gamma
type: Class
pref label: _cell.angle_gamma
alias.definition id: _cell_angle_gamma
definition.id: _cell.angle_gamma
definition.update: 2023-07-01
description.text: The angle between the bounding cell axes.
enumeration.range: 0.0:180.0
name.category id: cell
name.object id: angle_gamma
type.container: Single
type.contents: Real
type.purpose: Measurand
type.source: Derived
units.code: degrees
subclass of: CELL
subclass of: Derived
subclass of: Measurand
subclass of: Real
subclass of: Single

cell.angle gamma su
type: Class
pref label: _cell.angle_gamma_su
alias.definition id: ['_cell_angle.gamma_su', '_cell_angle_gamma_su', '_cell.angle_gamma_esd']
definition.id: _cell.angle_gamma_su
definition.update: 2023-07-01
description.text: Standard uncertainty of the angle between the bounding cell axes.
name.category id: cell
name.linked item id: _cell.angle_gamma
name.object id: angle_gamma_su
type.container: Single
type.contents: Real
type.purpose: SU
type.source: Related
units.code: degrees
subclass of: CELL
subclass of: Real
subclass of: Related
subclass of: SU
subclass of: Single

cell.atomic mass
type: Class
pref label: _cell.atomic_mass
definition.id: _cell.atomic_mass
definition.update: 2012-11-22
description.text: Atomic mass of the contents of the unit cell. This calculated from the atom sites present in the ATOM_TYPE list, rather than the ATOM_SITE lists of atoms in the refined model.
enumeration.range: 0.0:
method.expression: mass = 0. Loop t as atom_type { mass += t.number_in_cell * t.atomic_mass } _cell.atomic_mass = mass
method.purpose: Evaluation
name.category id: cell
name.object id: atomic_mass
type.container: Single
type.contents: Real
type.purpose: Number
type.source: Derived
units.code: dalton
subclass of: CELL
subclass of: Derived
subclass of: Number
subclass of: Real
subclass of: Single

cell.convert Uij to betaij
type: Class
pref label: _cell.convert_Uij_to_betaij
definition.id: _cell.convert_Uij_to_betaij
definition.update: 2021-09-24
description.text: The reciprocal space matrix for converting the U(ij) matrix of atomic displacement parameters to a dimensionless beta(IJ) matrix. The ADP factor in a structure factor expression: t = exp - 2π^2^ ( U11 h h a* a* + ...... 2 U23 k l b* c* ) t = exp - 0.25 ( B11 h h a* a* + ...... 2 B23 k l b* c* ) = exp - ( β11 h h + ............ 2 β23 k l ) The conversion of the U or B matrices to the β matrix β = C U C = C B C /8π^2^ where C is conversion matrix defined here.
method.expression: With c as cell _cell.convert_Uij_to_betaij = 1.4142 * Pi * Matrix([[ c.reciprocal_length_a, 0, 0 ], [ 0, c.reciprocal_length_b, 0 ], [ 0, 0, c.reciprocal_length_c ]])
method.purpose: Evaluation
name.category id: cell
name.object id: convert_Uij_to_betaij
type.container: Matrix
type.contents: Real
type.dimension: [3,3]
type.purpose: Measurand
type.source: Derived
units.code: reciprocal_angstroms
subclass of: CELL
subclass of: Derived
subclass of: Matrix
subclass of: Measurand
subclass of: Real

cell.convert Uij to betaij su
type: Class
pref label: _cell.convert_Uij_to_betaij_su
definition.id: _cell.convert_Uij_to_betaij_su
definition.update: 2023-07-01
description.text: Standard uncertainty of _cell.convert_Uij_to_betaij.
name.category id: cell
name.linked item id: _cell.convert_Uij_to_betaij
name.object id: convert_Uij_to_betaij_su
type.container: Matrix
type.contents: Real
type.dimension: [3,3]
type.purpose: SU
type.source: Related
units.code: reciprocal_angstroms
subclass of: CELL
subclass of: Matrix
subclass of: Real
subclass of: Related
subclass of: SU

cell.convert Uiso to Uij
type: Class
pref label: _cell.convert_Uiso_to_Uij
definition.id: _cell.convert_Uiso_to_Uij
definition.update: 2021-07-07
description.text: The reciprocal space matrix for converting the isotropic Uiso atomic displacement parameter to the anisotropic matrix Uij. | 1 cos(γ*) cos(β*) | U[i,j] = Uiso * | cos(γ*) 1 cos(α*) | | cos(β*) cos(α*) 1 |
method.expression: With c as cell _cell.convert_Uiso_to_Uij = [[ 1., Cosd(c.reciprocal_angle_gamma), Cosd(c.reciprocal_angle_beta) ], [ Cosd(c.reciprocal_angle_gamma), 1., Cosd(c.reciprocal_angle_alpha) ], [ Cosd(c.reciprocal_angle_beta), Cosd(c.reciprocal_angle_alpha), 1. ]]
method.purpose: Evaluation
name.category id: cell
name.object id: convert_Uiso_to_Uij
type.container: Matrix
type.contents: Real
type.dimension: [3,3]
type.purpose: Measurand
type.source: Derived
units.code: none
subclass of: CELL
subclass of: Derived
subclass of: Matrix
subclass of: Measurand
subclass of: Real

cell.convert Uiso to Uij su
type: Class
pref label: _cell.convert_Uiso_to_Uij_su
definition.id: _cell.convert_Uiso_to_Uij_su
definition.update: 2023-07-01
description.text: Standard uncertainty of _cell.convert_Uiso_to_Uij.
name.category id: cell
name.linked item id: _cell.convert_Uiso_to_Uij
name.object id: convert_Uiso_to_Uij_su
type.container: Matrix
type.contents: Real
type.dimension: [3,3]
type.purpose: SU
type.source: Related
units.code: none
subclass of: CELL
subclass of: Matrix
subclass of: Real
subclass of: Related
subclass of: SU

cell.diffrn id
type: Class
pref label: _cell.diffrn_id
definition.id: _cell.diffrn_id
definition.update: 2023-02-01
description.text: A pointer to the diffraction conditions to which this cell has been applied, for example, to locate and extract diffraction peaks. These will normally be the same conditions as those under which the cell was measured, but some legacy data sets may have used a cell measured under differing conditions, in which case those conditions should be indicated using the _cell_measurement.condition_id data item.
name.category id: cell
name.linked item id: _diffrn.id
name.object id: diffrn_id
type.container: Single
type.contents: Word
type.purpose: Link
type.source: Related
subclass of: CELL
subclass of: Link
subclass of: Related
subclass of: Single
subclass of: Word

cell.formula units Z
type: Class
pref label: _cell.formula_units_Z
alias.definition id: _cell_formula_units_Z
definition.id: _cell.formula_units_Z
definition.update: 2021-03-01
description.text: The number of the formula units in the unit cell as specified by _chemical_formula.structural, _chemical_formula.moiety or _chemical_formula.sum.
enumeration.range: 1:
name.category id: cell
name.object id: formula_units_Z
type.container: Single
type.contents: Integer
type.purpose: Number
type.source: Assigned
units.code: none
subclass of: CELL
subclass of: Assigned
subclass of: Integer
subclass of: Number
subclass of: Single

cell.length a
type: Class
pref label: _cell.length_a
alias.definition id: _cell_length_a
definition.id: _cell.length_a
definition.update: 2023-07-01
description.text: The length of each cell axis.
enumeration.range: 1.0:
name.category id: cell
name.object id: length_a
type.container: Single
type.contents: Real
type.purpose: Measurand
type.source: Derived
units.code: angstroms
subclass of: CELL
subclass of: Derived
subclass of: Measurand
subclass of: Real
subclass of: Single

cell.length a su
type: Class
pref label: _cell.length_a_su
alias.definition id: ['_cell_length_a_su', '_cell.length_a_esd']
definition.id: _cell.length_a_su
definition.update: 2023-07-01
description.text: Standard uncertainty of the length of each cell axis.
name.category id: cell
name.linked item id: _cell.length_a
name.object id: length_a_su
type.container: Single
type.contents: Real
type.purpose: SU
type.source: Related
units.code: angstroms
subclass of: CELL
subclass of: Real
subclass of: Related
subclass of: SU
subclass of: Single

cell.length b
type: Class
pref label: _cell.length_b
alias.definition id: _cell_length_b
definition.id: _cell.length_b
definition.update: 2023-07-01
description.text: The length of each cell axis.
enumeration.range: 1.0:
name.category id: cell
name.object id: length_b
type.container: Single
type.contents: Real
type.purpose: Measurand
type.source: Derived
units.code: angstroms
subclass of: CELL
subclass of: Derived
subclass of: Measurand
subclass of: Real
subclass of: Single

cell.length b su
type: Class
pref label: _cell.length_b_su
alias.definition id: ['_cell_length_b_su', '_cell.length_b_esd']
definition.id: _cell.length_b_su
definition.update: 2023-07-01
description.text: Standard uncertainty of the length of each cell axis.
name.category id: cell
name.linked item id: _cell.length_b
name.object id: length_b_su
type.container: Single
type.contents: Real
type.purpose: SU
type.source: Related
units.code: angstroms
subclass of: CELL
subclass of: Real
subclass of: Related
subclass of: SU
subclass of: Single

cell.length c
type: Class
pref label: _cell.length_c
alias.definition id: _cell_length_c
definition.id: _cell.length_c
definition.update: 2023-07-01
description.text: The length of each cell axis.
enumeration.range: 1.0:
name.category id: cell
name.object id: length_c
type.container: Single
type.contents: Real
type.purpose: Measurand
type.source: Derived
units.code: angstroms
subclass of: CELL
subclass of: Derived
subclass of: Measurand
subclass of: Real
subclass of: Single

cell.length c su
type: Class
pref label: _cell.length_c_su
alias.definition id: ['_cell_length_c_su', '_cell.length_c_esd']
definition.id: _cell.length_c_su
definition.update: 2023-07-01
description.text: Standard uncertainty of the length of each cell axis.
name.category id: cell
name.linked item id: _cell.length_c
name.object id: length_c_su
type.container: Single
type.contents: Real
type.purpose: SU
type.source: Related
units.code: angstroms
subclass of: CELL
subclass of: Real
subclass of: Related
subclass of: SU
subclass of: Single

cell.metric tensor
type: Class
pref label: _cell.metric_tensor
definition.id: _cell.metric_tensor
definition.update: 2021-07-07
description.text: The direct space (covariant) metric tensor used to transform vectors and coordinates from real (direct) to reciprocal space.
method.expression: with c as cell _cell.metric_tensor = [[ c.vector_a*c.vector_a, c.vector_a*c.vector_b, c.vector_a*c.vector_c ], [ c.vector_b*c.vector_a, c.vector_b*c.vector_b, c.vector_b*c.vector_c ], [ c.vector_c*c.vector_a, c.vector_c*c.vector_b, c.vector_c*c.vector_c ]]
method.purpose: Evaluation
name.category id: cell
name.object id: metric_tensor
type.container: Matrix
type.contents: Real
type.dimension: [3,3]
type.purpose: Number
type.source: Derived
units.code: angstrom_squared
subclass of: CELL
subclass of: Derived
subclass of: Matrix
subclass of: Number
subclass of: Real

cell.orthogonal matrix
type: Class
pref label: _cell.orthogonal_matrix
definition.id: _cell.orthogonal_matrix
definition.update: 2021-07-07
description.text: Orthogonal matrix of the crystal unit cell. Definition uses Rollet's axial assignments with cell vectors a,b,c aligned with orthogonal axes X,Y,Z so that c||Z and b in plane YZ.
method.expression: With c as cell _cell.orthogonal_matrix = [ [ c.length_a*Sind(c.angle_beta)*Sind(c.reciprocal_angle_gamma), 0, 0 ], [ -c.length_a*Sind(c.angle_beta)*Cosd(c.reciprocal_angle_gamma), c.length_b*Sind(c.angle_alpha), 0 ], [ c.length_a*Cosd(c.angle_beta), c.length_b*Cosd(c.angle_alpha), c.length_c ]]
method.purpose: Evaluation
name.category id: cell
name.object id: orthogonal_matrix
type.container: Matrix
type.contents: Real
type.dimension: [3,3]
type.purpose: Number
type.source: Derived
units.code: angstroms
subclass of: CELL
subclass of: Derived
subclass of: Matrix
subclass of: Number
subclass of: Real

cell.reciprocal angle alpha
type: Class
pref label: _cell.reciprocal_angle_alpha
alias.definition id: _cell_reciprocal_angle_alpha
definition.id: _cell.reciprocal_angle_alpha
definition.update: 2013-01-18
description.text: Reciprocal of the angle between _cell.length_b and _cell.length_c. Ref: Buerger, M. J. (1942). X-ray Crystallography, p. 360. New York: John Wiley & Sons Inc.
enumeration.range: 0.0:180.0
method.expression: With c as cell _cell.reciprocal_angle_alpha = Acosd((Cosd(c.angle_beta)*Cosd(c.angle_gamma)-Cosd(c.angle_alpha))/ (Sind(c.angle_beta)*Sind(c.angle_gamma)))
method.purpose: Evaluation
name.category id: cell
name.object id: reciprocal_angle_alpha
type.container: Single
type.contents: Real
type.purpose: Measurand
type.source: Derived
units.code: degrees
subclass of: CELL
subclass of: Derived
subclass of: Measurand
subclass of: Real
subclass of: Single

cell.reciprocal angle alpha su
type: Class
pref label: _cell.reciprocal_angle_alpha_su
alias.definition id: ['_cell_reciprocal_angle_alpha_su', '_cell.reciprocal_angle_alpha_esd']
definition.id: _cell.reciprocal_angle_alpha_su
definition.update: 2021-03-03
description.text: Standard uncertainty of the reciprocal of the angle between _cell.length_b and _cell.length_c.
name.category id: cell
name.linked item id: _cell.reciprocal_angle_alpha
name.object id: reciprocal_angle_alpha_su
type.container: Single
type.contents: Real
type.purpose: SU
type.source: Related
units.code: degrees
subclass of: CELL
subclass of: Real
subclass of: Related
subclass of: SU
subclass of: Single

cell.reciprocal angle beta
type: Class
pref label: _cell.reciprocal_angle_beta
alias.definition id: _cell_reciprocal_angle_beta
definition.id: _cell.reciprocal_angle_beta
definition.update: 2013-01-18
description.text: Reciprocal of the angle between _cell.length_a and _cell.length_c. Ref: Buerger, M. J. (1942). X-ray Crystallography, p. 360. New York: John Wiley & Sons Inc.
enumeration.range: 0.0:180.0
method.expression: With c as cell _cell.reciprocal_angle_beta = Acosd((Cosd(c.angle_alpha)*Cosd(c.angle_gamma)-Cosd(c.angle_beta))/ (Sind(c.angle_alpha)*Sind(c.angle_gamma)))
method.purpose: Evaluation
name.category id: cell
name.object id: reciprocal_angle_beta
type.container: Single
type.contents: Real
type.purpose: Measurand
type.source: Derived
units.code: degrees
subclass of: CELL
subclass of: Derived
subclass of: Measurand
subclass of: Real
subclass of: Single

cell.reciprocal angle beta su
type: Class
pref label: _cell.reciprocal_angle_beta_su
alias.definition id: ['_cell_reciprocal_angle_beta_su', '_cell.reciprocal_angle_beta_esd']
definition.id: _cell.reciprocal_angle_beta_su
definition.update: 2021-03-03
description.text: Standard uncertainty of the reciprocal of the angle between _cell.length_a and _cell.length_c.
name.category id: cell
name.linked item id: _cell.reciprocal_angle_beta
name.object id: reciprocal_angle_beta_su
type.container: Single
type.contents: Real
type.purpose: SU
type.source: Related
units.code: degrees
subclass of: CELL
subclass of: Real
subclass of: Related
subclass of: SU
subclass of: Single

cell.reciprocal angle gamma
type: Class
pref label: _cell.reciprocal_angle_gamma
alias.definition id: _cell_reciprocal_angle_gamma
definition.id: _cell.reciprocal_angle_gamma
definition.update: 2016-09-09
description.text: Reciprocal of the angle between _cell.length_a and _cell.length_b. Ref: Buerger, M. J. (1942). X-ray Crystallography, p. 360. New York: John Wiley & Sons Inc.
enumeration.range: 0.0:180.0
method.expression: With c as cell _cell.reciprocal_angle_gamma = Acosd((Cosd(c.angle_alpha)*Cosd(c.angle_beta)-Cosd(c.angle_gamma))/ (Sind(c.angle_alpha)*Sind(c.angle_beta)))
method.purpose: Evaluation
name.category id: cell
name.object id: reciprocal_angle_gamma
type.container: Single
type.contents: Real
type.purpose: Measurand
type.source: Derived
units.code: degrees
subclass of: CELL
subclass of: Derived
subclass of: Measurand
subclass of: Real
subclass of: Single

cell.reciprocal angle gamma su
type: Class
pref label: _cell.reciprocal_angle_gamma_su
alias.definition id: ['_cell_reciprocal_angle_gamma_su', '_cell.reciprocal_angle_gamma_esd']
definition.id: _cell.reciprocal_angle_gamma_su
definition.update: 2023-07-01
description.text: Standard uncertainty of the reciprocal of the angle between _cell.length_a and _cell.length_b.
name.category id: cell
name.linked item id: _cell.reciprocal_angle_gamma
name.object id: reciprocal_angle_gamma_su
type.container: Single
type.contents: Real
type.purpose: SU
type.source: Related
units.code: degrees
subclass of: CELL
subclass of: Real
subclass of: Related
subclass of: SU
subclass of: Single

cell.reciprocal length a
type: Class
pref label: _cell.reciprocal_length_a
alias.definition id: _cell_reciprocal_length_a
definition.id: _cell.reciprocal_length_a
definition.update: 2012-11-22
description.text: Reciprocal of the _cell.length_a.
enumeration.range: 0.0:
method.expression: _cell.reciprocal_length_a = Norm ( _cell.reciprocal_vector_a )
method.purpose: Evaluation
name.category id: cell
name.object id: reciprocal_length_a
type.container: Single
type.contents: Real
type.purpose: Measurand
type.source: Derived
units.code: reciprocal_angstroms
subclass of: CELL
subclass of: Derived
subclass of: Measurand
subclass of: Real
subclass of: Single

cell.reciprocal length a su
type: Class
pref label: _cell.reciprocal_length_a_su
alias.definition id: ['_cell_reciprocal_length_a_su', '_cell.reciprocal_length_a_esd']
definition.id: _cell.reciprocal_length_a_su
definition.update: 2021-03-03
description.text: Standard uncertainty of the reciprocal of the _cell.length_a.
name.category id: cell
name.linked item id: _cell.reciprocal_length_a
name.object id: reciprocal_length_a_su
type.container: Single
type.contents: Real
type.purpose: SU
type.source: Related
units.code: reciprocal_angstroms
subclass of: CELL
subclass of: Real
subclass of: Related
subclass of: SU
subclass of: Single

cell.reciprocal length b
type: Class
pref label: _cell.reciprocal_length_b
alias.definition id: _cell_reciprocal_length_b
definition.id: _cell.reciprocal_length_b
definition.update: 2012-11-22
description.text: Reciprocal of the _cell.length_b.
enumeration.range: 0.0:
method.expression: _cell.reciprocal_length_b = Norm ( _cell.reciprocal_vector_b )
method.purpose: Evaluation
name.category id: cell
name.object id: reciprocal_length_b
type.container: Single
type.contents: Real
type.purpose: Measurand
type.source: Derived
units.code: reciprocal_angstroms
subclass of: CELL
subclass of: Derived
subclass of: Measurand
subclass of: Real
subclass of: Single

cell.reciprocal length b su
type: Class
pref label: _cell.reciprocal_length_b_su
alias.definition id: ['_cell_reciprocal_length_b_su', '_cell.reciprocal_length_b_esd']
definition.id: _cell.reciprocal_length_b_su
definition.update: 2021-03-03
description.text: Standard uncertainty of the reciprocal of the _cell.length_b.
name.category id: cell
name.linked item id: _cell.reciprocal_length_b
name.object id: reciprocal_length_b_su
type.container: Single
type.contents: Real
type.purpose: SU
type.source: Related
units.code: reciprocal_angstroms
subclass of: CELL
subclass of: Real
subclass of: Related
subclass of: SU
subclass of: Single

cell.reciprocal length c
type: Class
pref label: _cell.reciprocal_length_c
alias.definition id: _cell_reciprocal_length_c
definition.id: _cell.reciprocal_length_c
definition.update: 2012-11-22
description.text: Reciprocal of the _cell.length_c.
enumeration.range: 0.0:
method.expression: _cell.reciprocal_length_c = Norm ( _cell.reciprocal_vector_c )
method.purpose: Evaluation
name.category id: cell
name.object id: reciprocal_length_c
type.container: Single
type.contents: Real
type.purpose: Measurand
type.source: Derived
units.code: reciprocal_angstroms
subclass of: CELL
subclass of: Derived
subclass of: Measurand
subclass of: Real
subclass of: Single

cell.reciprocal length c su
type: Class
pref label: _cell.reciprocal_length_c_su
alias.definition id: ['_cell_reciprocal_length_c_su', '_cell.reciprocal_length_c_esd']
definition.id: _cell.reciprocal_length_c_su
definition.update: 2023-07-01
description.text: Standard uncertainty of the reciprocal of the _cell.length_c.
name.category id: cell
name.linked item id: _cell.reciprocal_length_c
name.object id: reciprocal_length_c_su
type.container: Single
type.contents: Real
type.purpose: SU
type.source: Related
units.code: reciprocal_angstroms
subclass of: CELL
subclass of: Real
subclass of: Related
subclass of: SU
subclass of: Single

cell.reciprocal metric tensor
type: Class
pref label: _cell.reciprocal_metric_tensor
definition.id: _cell.reciprocal_metric_tensor
definition.update: 2021-07-07
description.text: The reciprocal (contravariant) metric tensor used to transform vectors and coordinates from reciprocal space to real (direct) space.
method.expression: with c as cell _cell.reciprocal_metric_tensor = [ [ c.reciprocal_vector_a*c.reciprocal_vector_a, c.reciprocal_vector_a*c.reciprocal_vector_b, c.reciprocal_vector_a*c.reciprocal_vector_c ], [ c.reciprocal_vector_b*c.reciprocal_vector_a, c.reciprocal_vector_b*c.reciprocal_vector_b, c.reciprocal_vector_b*c.reciprocal_vector_c ], [ c.reciprocal_vector_c*c.reciprocal_vector_a, c.reciprocal_vector_c*c.reciprocal_vector_b, c.reciprocal_vector_c*c.reciprocal_vector_c ]]
method.purpose: Evaluation
name.category id: cell
name.object id: reciprocal_metric_tensor
type.container: Matrix
type.contents: Real
type.dimension: [3,3]
type.purpose: Measurand
type.source: Derived
units.code: reciprocal_angstrom_squared
subclass of: CELL
subclass of: Derived
subclass of: Matrix
subclass of: Measurand
subclass of: Real

cell.reciprocal metric tensor su
type: Class
pref label: _cell.reciprocal_metric_tensor_su
definition.id: _cell.reciprocal_metric_tensor_su
definition.update: 2023-07-01
description.text: Standard uncertainty of _cell.reciprocal_metric_tensor.
name.category id: cell
name.linked item id: _cell.reciprocal_metric_tensor
name.object id: reciprocal_metric_tensor_su
type.container: Matrix
type.contents: Real
type.dimension: [3,3]
type.purpose: SU
type.source: Related
units.code: reciprocal_angstrom_squared
subclass of: CELL
subclass of: Matrix
subclass of: Real
subclass of: Related
subclass of: SU

cell.reciprocal orthogonal matrix
type: Class
pref label: _cell.reciprocal_orthogonal_matrix
definition.id: _cell.reciprocal_orthogonal_matrix
definition.update: 2021-07-07
description.text: Orthogonal matrix of the reciprocal space. The matrix may be used to transform the non-orthogonal vector h = (h,k,l) into the orthogonal indices p = (p,q,r) M h = p
method.expression: _cell.reciprocal_orthogonal_matrix = Inverse( Transpose( _cell.orthogonal_matrix ))
method.purpose: Evaluation
name.category id: cell
name.object id: reciprocal_orthogonal_matrix
type.container: Matrix
type.contents: Real
type.dimension: [3,3]
type.purpose: Measurand
type.source: Derived
units.code: reciprocal_angstroms
subclass of: CELL
subclass of: Derived
subclass of: Matrix
subclass of: Measurand
subclass of: Real

cell.reciprocal orthogonal matrix su
type: Class
pref label: _cell.reciprocal_orthogonal_matrix_su
definition.id: _cell.reciprocal_orthogonal_matrix_su
definition.update: 2023-07-01
description.text: Standard uncertainty of _cell.reciprocal_orthogonal_matrix.
name.category id: cell
name.linked item id: _cell.reciprocal_orthogonal_matrix
name.object id: reciprocal_orthogonal_matrix_su
type.container: Matrix
type.contents: Real
type.dimension: [3,3]
type.purpose: SU
type.source: Related
units.code: reciprocal_angstroms
subclass of: CELL
subclass of: Matrix
subclass of: Real
subclass of: Related
subclass of: SU

cell.reciprocal vector a
type: Class
pref label: _cell.reciprocal_vector_a
definition.id: _cell.reciprocal_vector_a
definition.update: 2021-07-07
description.text: Reciprocal of the _cell.vector_a.
method.expression: With c as cell _cell.reciprocal_vector_a = c.vector_b ^ c.vector_c / _cell.volume
method.purpose: Evaluation
name.category id: cell
name.object id: reciprocal_vector_a
type.container: Matrix
type.contents: Real
type.dimension: [3]
type.purpose: Measurand
type.source: Derived
units.code: reciprocal_angstroms
subclass of: CELL
subclass of: Derived
subclass of: Matrix
subclass of: Measurand
subclass of: Real

cell.reciprocal vector a su
type: Class
pref label: _cell.reciprocal_vector_a_su
definition.id: _cell.reciprocal_vector_a_su
definition.update: 2023-07-01
description.text: Standard uncertainty of _cell.reciprocal_vector_a.
name.category id: cell
name.linked item id: _cell.reciprocal_vector_a
name.object id: reciprocal_vector_a_su
type.container: Matrix
type.contents: Real
type.dimension: [3]
type.purpose: SU
type.source: Related
units.code: reciprocal_angstroms
subclass of: CELL
subclass of: Matrix
subclass of: Real
subclass of: Related
subclass of: SU

cell.reciprocal vector b
type: Class
pref label: _cell.reciprocal_vector_b
definition.id: _cell.reciprocal_vector_b
definition.update: 2021-07-07
description.text: Reciprocal of the _cell.vector_b.
method.expression: With c as cell _cell.reciprocal_vector_b = c.vector_c ^ c.vector_a / _cell.volume
method.purpose: Evaluation
name.category id: cell
name.object id: reciprocal_vector_b
type.container: Matrix
type.contents: Real
type.dimension: [3]
type.purpose: Measurand
type.source: Derived
units.code: reciprocal_angstroms
subclass of: CELL
subclass of: Derived
subclass of: Matrix
subclass of: Measurand
subclass of: Real

cell.reciprocal vector b su
type: Class
pref label: _cell.reciprocal_vector_b_su
definition.id: _cell.reciprocal_vector_b_su
definition.update: 2023-07-01
description.text: Standard uncertainty of _cell.reciprocal_vector_b.
name.category id: cell
name.linked item id: _cell.reciprocal_vector_b
name.object id: reciprocal_vector_b_su
type.container: Matrix
type.contents: Real
type.dimension: [3]
type.purpose: SU
type.source: Related
units.code: reciprocal_angstroms
subclass of: CELL
subclass of: Matrix
subclass of: Real
subclass of: Related
subclass of: SU

cell.reciprocal vector c
type: Class
pref label: _cell.reciprocal_vector_c
definition.id: _cell.reciprocal_vector_c
definition.update: 2021-07-07
description.text: Reciprocal of the _cell.vector_c.
method.expression: With c as cell _cell.reciprocal_vector_c = c.vector_a ^ c.vector_b / _cell.volume
method.purpose: Evaluation
name.category id: cell
name.object id: reciprocal_vector_c
type.container: Matrix
type.contents: Real
type.dimension: [3]
type.purpose: Measurand
type.source: Derived
units.code: reciprocal_angstroms
subclass of: CELL
subclass of: Derived
subclass of: Matrix
subclass of: Measurand
subclass of: Real

cell.reciprocal vector c su
type: Class
pref label: _cell.reciprocal_vector_c_su
definition.id: _cell.reciprocal_vector_c_su
definition.update: 2023-07-01
description.text: Standard uncertainty of _cell.reciprocal_vector_c.
name.category id: cell
name.linked item id: _cell.reciprocal_vector_c
name.object id: reciprocal_vector_c_su
type.container: Matrix
type.contents: Real
type.dimension: [3]
type.purpose: SU
type.source: Related
units.code: reciprocal_angstroms
subclass of: CELL
subclass of: Matrix
subclass of: Real
subclass of: Related
subclass of: SU

cell.special details
type: Class
pref label: _cell.special_details
alias.definition id: ['_cell_special_details', '_cell.details']
definition.id: _cell.special_details
definition.update: 2012-11-22
description.text: Description of special aspects of the cell choice, noting possible alternative settings.
name.category id: cell
name.object id: special_details
type.container: Single
type.contents: Text
type.purpose: Describe
type.source: Recorded
subclass of: CELL
subclass of: Describe
subclass of: Recorded
subclass of: Single
subclass of: Text

cell.vector a
type: Class
pref label: _cell.vector_a
definition.id: _cell.vector_a
definition.update: 2021-07-07
description.text: The cell vector along the x axis.
method.expression: _cell.vector_a = _cell.orthogonal_matrix * Matrix([1,0,0])
method.purpose: Evaluation
name.category id: cell
name.object id: vector_a
type.container: Matrix
type.contents: Real
type.dimension: [3]
type.purpose: Measurand
type.source: Derived
units.code: angstroms
subclass of: CELL
subclass of: Derived
subclass of: Matrix
subclass of: Measurand
subclass of: Real

cell.vector a su
type: Class
pref label: _cell.vector_a_su
definition.id: _cell.vector_a_su
definition.update: 2023-07-01
description.text: Standard uncertainty of _cell.vector_a.
name.category id: cell
name.linked item id: _cell.vector_a
name.object id: vector_a_su
type.container: Matrix
type.contents: Real
type.dimension: [3]
type.purpose: SU
type.source: Related
units.code: angstroms
subclass of: CELL
subclass of: Matrix
subclass of: Real
subclass of: Related
subclass of: SU

cell.vector b
type: Class
pref label: _cell.vector_b
definition.id: _cell.vector_b
definition.update: 2021-07-07
description.text: The cell vector along the y axis.
method.expression: _cell.vector_b = _cell.orthogonal_matrix * Matrix([0,1,0])
method.purpose: Evaluation
name.category id: cell
name.object id: vector_b
type.container: Matrix
type.contents: Real
type.dimension: [3]
type.purpose: Measurand
type.source: Derived
units.code: angstroms
subclass of: CELL
subclass of: Derived
subclass of: Matrix
subclass of: Measurand
subclass of: Real

cell.vector b su
type: Class
pref label: _cell.vector_b_su
definition.id: _cell.vector_b_su
definition.update: 2023-07-01
description.text: Standard uncertainty of _cell.vector_b.
name.category id: cell
name.linked item id: _cell.vector_b
name.object id: vector_b_su
type.container: Matrix
type.contents: Real
type.dimension: [3]
type.purpose: SU
type.source: Related
units.code: angstroms
subclass of: CELL
subclass of: Matrix
subclass of: Real
subclass of: Related
subclass of: SU

cell.vector c
type: Class
pref label: _cell.vector_c
definition.id: _cell.vector_c
definition.update: 2021-07-07
description.text: The cell vector along the z axis.
method.expression: _cell.vector_c = _cell.orthogonal_matrix * Matrix([0,0,1])
method.purpose: Evaluation
name.category id: cell
name.object id: vector_c
type.container: Matrix
type.contents: Real
type.dimension: [3]
type.purpose: Measurand
type.source: Derived
units.code: angstroms
subclass of: CELL
subclass of: Derived
subclass of: Matrix
subclass of: Measurand
subclass of: Real

cell.vector c su
type: Class
pref label: _cell.vector_c_su
definition.id: _cell.vector_c_su
definition.update: 2023-07-01
description.text: Standard uncertainty of _cell.vector_c.
name.category id: cell
name.linked item id: _cell.vector_c
name.object id: vector_c_su
type.container: Matrix
type.contents: Real
type.dimension: [3]
type.purpose: SU
type.source: Related
units.code: angstroms
subclass of: CELL
subclass of: Matrix
subclass of: Real
subclass of: Related
subclass of: SU

cell.volume
type: Class
pref label: _cell.volume
alias.definition id: _cell_volume
definition.id: _cell.volume
definition.update: 2013-03-07
description.text: Volume of the crystal unit cell.
enumeration.range: 0.0:
method.expression: With c as cell _cell.volume = c.vector_a * ( c.vector_b ^ c.vector_c )
method.purpose: Evaluation
name.category id: cell
name.object id: volume
type.container: Single
type.contents: Real
type.purpose: Measurand
type.source: Derived
units.code: angstrom_cubed
subclass of: CELL
subclass of: Derived
subclass of: Measurand
subclass of: Real
subclass of: Single

cell.volume su
type: Class
pref label: _cell.volume_su
alias.definition id: ['_cell_volume_su', '_cell.volume_esd']
definition.id: _cell.volume_su
definition.update: 2014-06-08
description.text: Standard uncertainty of the volume of the crystal unit cell.
name.category id: cell
name.linked item id: _cell.volume
name.object id: volume_su
type.container: Single
type.contents: Real
type.purpose: SU
type.source: Related
units.code: angstrom_cubed
subclass of: CELL
subclass of: Real
subclass of: Related
subclass of: SU
subclass of: Single

cell measurement.condition id
type: Class
pref label: _cell_measurement.condition_id
definition.id: _cell_measurement.condition_id
definition.update: 2023-02-01
description.text: A pointer to the diffraction conditions used for cell measurement, where different to the diffraction conditions used for data collection.
method.expression: _enumeration.default = _cell_measurement.diffrn_id
method.purpose: Definition
name.category id: cell_measurement
name.linked item id: _diffrn.id
name.object id: condition_id
type.container: Single
type.contents: Word
type.purpose: Link
type.source: Related
subclass of: CELL MEASUREMENT
subclass of: Link
subclass of: Related
subclass of: Single
subclass of: Word

cell measurement.diffrn id
type: Class
pref label: _cell_measurement.diffrn_id
definition.id: _cell_measurement.diffrn_id
definition.update: 2023-02-01
description.text: A pointer to the diffraction experiment to which the measured cell has been applied.
name.category id: cell_measurement
name.linked item id: _diffrn.id
name.object id: diffrn_id
type.container: Single
type.contents: Word
type.purpose: Link
type.source: Related
subclass of: CELL MEASUREMENT
subclass of: Link
subclass of: Related
subclass of: Single
subclass of: Word

cell measurement.pressure
type: Class
pref label: _cell_measurement.pressure
alias.definition id: _cell_measurement_pressure
definition.id: _cell_measurement.pressure
definition.update: 2022-05-25
definition replaced.by: _diffrn.ambient_pressure
definition replaced.id: 1
description.text: **DEPRECATED** The pressure at which the unit-cell parameters were measured (not the pressure used to synthesize the sample). Replaced by '_diffrn.ambient_pressure'
enumeration.range: 0.0:
name.category id: cell_measurement
name.object id: pressure
type.container: Single
type.contents: Real
type.purpose: Measurand
type.source: Recorded
units.code: kilopascals
subclass of: CELL MEASUREMENT
subclass of: Measurand
subclass of: Real
subclass of: Recorded
subclass of: Single

cell measurement.pressure su
type: Class
pref label: _cell_measurement.pressure_su
alias.definition id: ['_cell_measurement_pressure_su', '_cell_measurement.pressure_esd']
definition.id: _cell_measurement.pressure_su
definition.update: 2022-05-22
definition replaced.by: _diffrn.ambient_pressure_su
definition replaced.id: 1
description.text: ** DEPRECATED ** Standard uncertainty of the pressure at which the unit-cell parameters were measured.
name.category id: cell_measurement
name.linked item id: _cell_measurement.pressure
name.object id: pressure_su
type.container: Single
type.contents: Real
type.purpose: SU
type.source: Related
units.code: kilopascals
subclass of: CELL MEASUREMENT
subclass of: Real
subclass of: Related
subclass of: SU
subclass of: Single

cell measurement.radiation
type: Class
pref label: _cell_measurement.radiation
alias.definition id: _cell_measurement_radiation
definition.id: _cell_measurement.radiation
definition.update: 2022-05-22
definition replaced.by: .
definition replaced.id: 1
description.text: ** DEPRECATED ** Description of the radiation used to measure the unit-cell data. Items from the DIFFRN_RADIATION category should be used instead of this item.
description example.case: ['neutron', 'X-ray tube', 'synchrotron']
name.category id: cell_measurement
name.object id: radiation
type.container: Single
type.contents: Text
type.purpose: Describe
type.source: Recorded
subclass of: CELL MEASUREMENT
subclass of: Describe
subclass of: Recorded
subclass of: Single
subclass of: Text

cell measurement.reflns used
type: Class
pref label: _cell_measurement.reflns_used
alias.definition id: _cell_measurement_reflns_used
definition.id: _cell_measurement.reflns_used
definition.update: 2021-03-01
description.text: Total number of reflections used to determine the unit cell. The reflections may be specified as cell_measurement_refln items.
enumeration.range: 3:
name.category id: cell_measurement
name.object id: reflns_used
type.container: Single
type.contents: Integer
type.purpose: Number
type.source: Assigned
units.code: none
subclass of: CELL MEASUREMENT
subclass of: Assigned
subclass of: Integer
subclass of: Number
subclass of: Single

cell measurement.temperature
type: Class
pref label: _cell_measurement.temperature
alias.definition id: ['_cell_measurement_temperature', '_cell_measurement_temp', '_cell_measurement.temp']
definition.id: _cell_measurement.temperature
definition.update: 2022-05-25
definition replaced.by: _diffrn.ambient_temperature
definition replaced.id: 1
description.text: ** DEPRECATED ** The temperature at which the unit-cell parameters were measured (not the temperature of synthesis). _diffrn.ambient_temperature should be used instead of this item.
enumeration.range: 0.0:
name.category id: cell_measurement
name.object id: temperature
type.container: Single
type.contents: Real
type.purpose: Measurand
type.source: Recorded
units.code: kelvins
subclass of: CELL MEASUREMENT
subclass of: Measurand
subclass of: Real
subclass of: Recorded
subclass of: Single

cell measurement.temperature su
type: Class
pref label: _cell_measurement.temperature_su
alias.definition id: ['_cell_measurement_temp_su', '_cell_measurement.temp_esd']
definition.id: _cell_measurement.temperature_su
definition.update: 2022-05-22
definition replaced.by: _diffrn.ambient_temperature_su
definition replaced.id: 1
description.text: ** DEPRECATED ** Standard uncertainty of the temperature of at which the unit-cell parameters were measured.
name.category id: cell_measurement
name.linked item id: _cell_measurement.temperature
name.object id: temperature_su
type.container: Single
type.contents: Real
type.purpose: SU
type.source: Related
units.code: kelvins
subclass of: CELL MEASUREMENT
subclass of: Real
subclass of: Related
subclass of: SU
subclass of: Single

cell measurement.theta max
type: Class
pref label: _cell_measurement.theta_max
alias.definition id: _cell_measurement_theta_max
definition.id: _cell_measurement.theta_max
definition.update: 2012-11-22
description.text: Maximum θ scattering angle of reflections used to measure the crystal unit cell.
enumeration.range: 0.0:90.0
name.category id: cell_measurement
name.object id: theta_max
type.container: Single
type.contents: Real
type.purpose: Number
type.source: Recorded
units.code: degrees
subclass of: CELL MEASUREMENT
subclass of: Number
subclass of: Real
subclass of: Recorded
subclass of: Single

cell measurement.theta min
type: Class
pref label: _cell_measurement.theta_min
alias.definition id: _cell_measurement_theta_min
definition.id: _cell_measurement.theta_min
definition.update: 2012-11-22
description.text: Minimum θ scattering angle of reflections used to measure the crystal unit cell.
enumeration.range: 0.0:90.0
name.category id: cell_measurement
name.object id: theta_min
type.container: Single
type.contents: Real
type.purpose: Number
type.source: Recorded
units.code: degrees
subclass of: CELL MEASUREMENT
subclass of: Number
subclass of: Real
subclass of: Recorded
subclass of: Single

cell measurement.wavelength
type: Class
pref label: _cell_measurement.wavelength
alias.definition id: _cell_measurement_wavelength
definition.id: _cell_measurement.wavelength
definition.update: 2022-05-25
definition replaced.by: _diffrn_radiation_wavelength.value
definition replaced.id: 1
description.text: ** DEPRECATED ** Wavelength of the radiation used to measure the unit cell. Items from the DIFFRN_RADIATION_WAVELENGTH category should be used instead of this item.
enumeration.range: 0.0:
name.category id: cell_measurement
name.object id: wavelength
type.container: Single
type.contents: Real
type.purpose: Number
type.source: Assigned
units.code: angstroms
subclass of: CELL MEASUREMENT
subclass of: Assigned
subclass of: Number
subclass of: Real
subclass of: Single

cell measurement refln.hkl
type: Class
pref label: _cell_measurement_refln.hkl
definition.id: _cell_measurement_refln.hkl
definition.update: 2021-03-01
description.text: Miller indices of a reflection used to measure the unit cell.
method.expression: With c as cell_measurement_refln _cell_measurement_refln.hkl = [c.index_h, c.index_k, c.index_l]
method.purpose: Evaluation
name.category id: cell_measurement_refln
name.object id: hkl
type.container: Matrix
type.contents: Integer
type.dimension: [3]
type.purpose: Number
type.source: Derived
units.code: none
subclass of: CELL MEASUREMENT REFLN
subclass of: Derived
subclass of: Integer
subclass of: Matrix
subclass of: Number

cell measurement refln.index h
type: Class
pref label: _cell_measurement_refln.index_h
alias.definition id: _cell_measurement_refln_index_h
definition.id: _cell_measurement_refln.index_h
definition.update: 2013-04-16
description.text: The index of a reciprocal space vector.
name.category id: cell_measurement_refln
name.object id: index_h
type.container: Single
type.contents: Integer
type.purpose: Number
type.source: Recorded
units.code: none
subclass of: CELL MEASUREMENT REFLN
subclass of: Integer
subclass of: Number
subclass of: Recorded
subclass of: Single

cell measurement refln.index k
type: Class
pref label: _cell_measurement_refln.index_k
alias.definition id: _cell_measurement_refln_index_k
definition.id: _cell_measurement_refln.index_k
definition.update: 2013-04-16
description.text: The index of a reciprocal space vector.
name.category id: cell_measurement_refln
name.object id: index_k
type.container: Single
type.contents: Integer
type.purpose: Number
type.source: Recorded
units.code: none
subclass of: CELL MEASUREMENT REFLN
subclass of: Integer
subclass of: Number
subclass of: Recorded
subclass of: Single

cell measurement refln.index l
type: Class
pref label: _cell_measurement_refln.index_l
alias.definition id: _cell_measurement_refln_index_l
definition.id: _cell_measurement_refln.index_l
definition.update: 2013-04-16
description.text: The index of a reciprocal space vector.
name.category id: cell_measurement_refln
name.object id: index_l
type.container: Single
type.contents: Integer
type.purpose: Number
type.source: Recorded
units.code: none
subclass of: CELL MEASUREMENT REFLN
subclass of: Integer
subclass of: Number
subclass of: Recorded
subclass of: Single

cell measurement refln.theta
type: Class
pref label: _cell_measurement_refln.theta
alias.definition id: _cell_measurement_refln_theta
definition.id: _cell_measurement_refln.theta
definition.update: 2012-11-22
description.text: Theta angle of reflection used to measure the crystal unit cell.
enumeration.range: 0.0:90.0
name.category id: cell_measurement_refln
name.object id: theta
type.container: Single
type.contents: Real
type.purpose: Measurand
type.source: Recorded
units.code: degrees
subclass of: CELL MEASUREMENT REFLN
subclass of: Measurand
subclass of: Real
subclass of: Recorded
subclass of: Single

cell measurement refln.theta su
type: Class
pref label: _cell_measurement_refln.theta_su
definition.id: _cell_measurement_refln.theta_su
definition.update: 2023-07-01
description.text: Standard uncertainty of _cell_measurement_refln.theta.
name.category id: cell_measurement_refln
name.linked item id: _cell_measurement_refln.theta
name.object id: theta_su
type.container: Single
type.contents: Real
type.purpose: SU
type.source: Related
units.code: degrees
subclass of: CELL MEASUREMENT REFLN
subclass of: Real
subclass of: Related
subclass of: SU
subclass of: Single

chemical.absolute configuration
type: Class
pref label: _chemical.absolute_configuration
alias.definition id: _chemical_absolute_configuration
definition.id: _chemical.absolute_configuration
definition.update: 2023-02-02
description.text: Necessary conditions for this assignment are given by Flack, H. D. & Bernardinelli, G. (1999). Acta Cryst. A55, 908-915. https://doi.org/10.1107/S0108767399004262 https://www.iucr.org/paper?sh0129 Flack, H. D. & Bernardinelli, G. (2000). J. Appl. Cryst. 33, 1143-1148. https://doi.org/10.1107/S0021889800007184 https://www.iucr.org/paper?ks0021
enumeration set.detail: ["\n 'reference molecule' Absolute configuration established by the\n structure determination of a compound containing a chiral reference\n molecule of known absolute configuration.", "\n 'anomalous dispersion' Absolute configuration established by a-d\n effects in diffraction measurements on the crystal.", "\n 'rm + ad' Absolute configuration established by the structure\n determination of a compound containing a chiral reference molecule of\n known absolute configuration and confirmed by a-d effects in\n diffraction measurements on the crystal.", "\n 'synthetic' Absolute configuration has not been established by\n anomalous-dispersion effects in diffraction measurements on the\n crystal. The enantiomer has been assigned by reference to an\n unchanging chiral centre in the synthetic procedure.", "\n 'unknown' No firm chemical or a-d evidence for an assignment is\n available. An arbitrary choice of enantiomer has been made.", '\n Inapplicable.']
enumeration set.state: ['rm', 'ad', 'rmad', 'syn', 'unk', '.']
name.category id: chemical
name.object id: absolute_configuration
type.container: Single
type.contents: Text
type.purpose: State
type.source: Assigned
subclass of: CHEMICAL
subclass of: Assigned
subclass of: Single
subclass of: State
subclass of: Text

chemical.compound source
type: Class
pref label: _chemical.compound_source
alias.definition id: _chemical_compound_source
definition.id: _chemical.compound_source
definition.update: 2023-01-13
description.text: Description of the source of the compound under study, or of the parent molecule if a simple derivative is studied. This includes the place of discovery for minerals or the actual source of a natural product.
name.category id: chemical
name.object id: compound_source
type.container: Single
type.contents: Text
type.purpose: Describe
type.source: Recorded
subclass of: CHEMICAL
subclass of: Describe
subclass of: Recorded
subclass of: Single
subclass of: Text

chemical.enantioexcess bulk
type: Class
pref label: _chemical.enantioexcess_bulk
alias.definition id: _chemical_enantioexcess_bulk
definition.id: _chemical.enantioexcess_bulk
definition.update: 2023-02-02
description.text: The enantioexcess of the bulk material from which the crystals were grown. A value of 0.0 indicates the racemate. A value of 1.0 indicates that the compound is enantiomerically pure. Enantioexcess is defined in the IUPAC Recommendations (Moss et al., 1996). The composition of the crystal and bulk must be the same. Ref: Moss G. P. et al. (1996). Basic Terminology of Stereochemistry. Pure Appl. Chem., 68, 2193-2222. https://doi.org/10.1351/pac199668122193 https://iupac.qmul.ac.uk/stereo/
enumeration.range: 0.0:1.0
name.category id: chemical
name.object id: enantioexcess_bulk
type.container: Single
type.contents: Real
type.purpose: Measurand
type.source: Recorded
units.code: none
subclass of: CHEMICAL
subclass of: Measurand
subclass of: Real
subclass of: Recorded
subclass of: Single

chemical.enantioexcess bulk su
type: Class
pref label: _chemical.enantioexcess_bulk_su
definition.id: _chemical.enantioexcess_bulk_su
definition.update: 2023-07-01
description.text: Standard uncertainty of _chemical.enantioexcess_bulk.
name.category id: chemical
name.linked item id: _chemical.enantioexcess_bulk
name.object id: enantioexcess_bulk_su
type.container: Single
type.contents: Real
type.purpose: SU
type.source: Related
units.code: none
subclass of: CHEMICAL
subclass of: Real
subclass of: Related
subclass of: SU
subclass of: Single

chemical.enantioexcess bulk technique
type: Class
pref label: _chemical.enantioexcess_bulk_technique
alias.definition id: _chemical_enantioexcess_bulk_technique
definition.id: _chemical.enantioexcess_bulk_technique
definition.update: 2013-01-18
description.text: Technique used to determine the enantioexcess of the bulk compound.
enumeration set.detail: ['\n Enantioexcess determined by measurement of the specific rotation of\n the optical activity of the bulk compound in solution.', '\n Enantioexcess determined by measurement of the visible/near UV\n circular dichroism spectrum of the bulk compound in solution.', '\n Enantioexcess determined by enantioselective chromatography of the\n bulk compound in solution.', '\n Enantioexcess determined by a technique not in this list.']
enumeration set.state: ['OA', 'CD', 'EC', 'other']
name.category id: chemical
name.object id: enantioexcess_bulk_technique
type.container: Single
type.contents: Text
type.purpose: State
type.source: Assigned
subclass of: CHEMICAL
subclass of: Assigned
subclass of: Single
subclass of: State
subclass of: Text

chemical.enantioexcess crystal
type: Class
pref label: _chemical.enantioexcess_crystal
alias.definition id: _chemical_enantioexcess_crystal
definition.id: _chemical.enantioexcess_crystal
definition.update: 2023-02-02
description.text: The enantioexcess of the crystal used for the diffraction study. A value of 0.0 indicates the racemate. A value of 1.0 indicates that the crystal is enantiomerically pure. Enantioexcess is defined in the IUPAC Recommendations (Moss et al., 1996). Ref: Moss G. P. et al. (1996). Basic Terminology of Stereochemistry. Pure Appl. Chem., 68, 2193-2222. https://doi.org/10.1351/pac199668122193 https://iupac.qmul.ac.uk/stereo/
enumeration.range: 0.0:1.0
name.category id: chemical
name.object id: enantioexcess_crystal
type.container: Single
type.contents: Real
type.purpose: Measurand
type.source: Recorded
units.code: none
subclass of: CHEMICAL
subclass of: Measurand
subclass of: Real
subclass of: Recorded
subclass of: Single

chemical.enantioexcess crystal su
type: Class
pref label: _chemical.enantioexcess_crystal_su
definition.id: _chemical.enantioexcess_crystal_su
definition.update: 2023-07-01
description.text: Standard uncertainty of _chemical.enantioexcess_crystal.
name.category id: chemical
name.linked item id: _chemical.enantioexcess_crystal
name.object id: enantioexcess_crystal_su
type.container: Single
type.contents: Real
type.purpose: SU
type.source: Related
units.code: none
subclass of: CHEMICAL
subclass of: Real
subclass of: Related
subclass of: SU
subclass of: Single

chemical.enantioexcess crystal technique
type: Class
pref label: _chemical.enantioexcess_crystal_technique
alias.definition id: _chemical_enantioexcess_crystal_technique
definition.id: _chemical.enantioexcess_crystal_technique
definition.update: 2013-01-18
description.text: Technique used to determine the enantioexcess of the crystal.
enumeration set.detail: ['\n Enantioexcess determined by measurement of the visible/near UV\n circular dichroism spectrum of the crystal taken into solution.', '\n Enantioexcess determined by enantioselective chromatography of the\n crystal taken into solution.', '\n Enantioexcess determined by a technique not in this list.']
enumeration set.state: ['CD', 'EC', 'other']
name.category id: chemical
name.object id: enantioexcess_crystal_technique
type.container: Single
type.contents: Text
type.purpose: State
type.source: Assigned
subclass of: CHEMICAL
subclass of: Assigned
subclass of: Single
subclass of: State
subclass of: Text

chemical.identifier InChI
type: Class
pref label: _chemical.identifier_InChI
alias.definition id: _chemical_identifier_InChI
definition.id: _chemical.identifier_InChI
definition.update: 2023-09-12
description.text: The IUPAC International Chemical Identifier (InChI) is a textual identifier for chemical substances, designed to provide a standard and human-readable way to encode molecular information and to facilitate the search for such information in databases and on the web. Ref: McNaught, A. (2006). Chem. Int. (IUPAC), 28 (6), 12-14. https://doi.org/10.1515/ci.2006.28.6.12 https://www.iupac.org/inchi/
description example.case: InChI=1/C10H8/c1-2-6-10-8-4-3-7-9(10)5-1/h1-8H
description example.detail: naphthalene
name.category id: chemical
name.object id: identifier_InChI
type.container: Single
type.contents: Word
type.purpose: Encode
type.source: Assigned
subclass of: CHEMICAL
subclass of: Assigned
subclass of: Encode
subclass of: Single
subclass of: Word

chemical.identifier InChI key
type: Class
pref label: _chemical.identifier_InChI_key
alias.definition id: _chemical_identifier_InChI_key
definition.id: _chemical.identifier_InChI_key
definition.update: 2023-09-12
description.text: The InChIKey is a compact hashed version of the full InChI (IUPAC International Chemical Identifier), designed to allow for easy web searches of chemical compounds. See https://www.iupac.org/inchi/
description example.case: OROGSEYTTFOCAN-DNJOTXNNSA-N
description example.detail: codeine
name.category id: chemical
name.object id: identifier_InChI_key
type.container: Single
type.contents: Word
type.purpose: Encode
type.source: Assigned
subclass of: CHEMICAL
subclass of: Assigned
subclass of: Encode
subclass of: Single
subclass of: Word

chemical.identifier InChI version
type: Class
pref label: _chemical.identifier_InChI_version
alias.definition id: _chemical_identifier_InChI_version
definition.id: _chemical.identifier_InChI_version
definition.update: 2021-09-24
description.text: Version number of the InChI standard to which the associated chemical identifier string applies.
description example.case: 1.03
name.category id: chemical
name.object id: identifier_InChI_version
type.container: Single
type.contents: Code
type.purpose: Encode
type.source: Assigned
subclass of: CHEMICAL
subclass of: Assigned
subclass of: Code
subclass of: Encode
subclass of: Single

chemical.melting point
type: Class
pref label: _chemical.melting_point
alias.definition id: _chemical_melting_point
definition.id: _chemical.melting_point
definition.update: 2012-11-22
description.text: The temperature at which a crystalline solid changes to a liquid.
enumeration.range: 0.0:
name.category id: chemical
name.object id: melting_point
type.container: Single
type.contents: Real
type.purpose: Measurand
type.source: Recorded
units.code: kelvins
subclass of: CHEMICAL
subclass of: Measurand
subclass of: Real
subclass of: Recorded
subclass of: Single

chemical.melting point gt
type: Class
pref label: _chemical.melting_point_gt
alias.definition id: _chemical_melting_point_gt
definition.id: _chemical.melting_point_gt
definition.update: 2012-12-11
description.text: A temperature above which the melting point lies. _chemical.melting_point should be used in preference where possible.
enumeration.range: 0.0:
name.category id: chemical
name.object id: melting_point_gt
type.container: Single
type.contents: Real
type.purpose: Number
type.source: Recorded
units.code: kelvins
subclass of: CHEMICAL
subclass of: Number
subclass of: Real
subclass of: Recorded
subclass of: Single

chemical.melting point lt
type: Class
pref label: _chemical.melting_point_lt
alias.definition id: _chemical_melting_point_lt
definition.id: _chemical.melting_point_lt
definition.update: 2012-12-11
description.text: A temperature below which the melting point lies. _chemical.melting_point should be used in preference where possible.
enumeration.range: 0.0:
name.category id: chemical
name.object id: melting_point_lt
type.container: Single
type.contents: Real
type.purpose: Number
type.source: Recorded
units.code: kelvins
subclass of: CHEMICAL
subclass of: Number
subclass of: Real
subclass of: Recorded
subclass of: Single

chemical.melting point su
type: Class
pref label: _chemical.melting_point_su
definition.id: _chemical.melting_point_su
definition.update: 2023-07-01
description.text: Standard uncertainty of _chemical.melting_point.
name.category id: chemical
name.linked item id: _chemical.melting_point
name.object id: melting_point_su
type.container: Single
type.contents: Real
type.purpose: SU
type.source: Related
units.code: kelvins
subclass of: CHEMICAL
subclass of: Real
subclass of: Related
subclass of: SU
subclass of: Single

chemical.name common
type: Class
pref label: _chemical.name_common
alias.definition id: _chemical_name_common
definition.id: _chemical.name_common
definition.update: 2012-11-22
description.text: Trivial name by which the compound is commonly known.
name.category id: chemical
name.object id: name_common
type.container: Single
type.contents: Text
type.purpose: Encode
type.source: Assigned
subclass of: CHEMICAL
subclass of: Assigned
subclass of: Encode
subclass of: Single
subclass of: Text

chemical.name mineral
type: Class
pref label: _chemical.name_mineral
alias.definition id: _chemical_name_mineral
definition.id: _chemical.name_mineral
definition.update: 2012-11-22
description.text: Mineral name accepted by the International Mineralogical Association. Use only for natural minerals.
name.category id: chemical
name.object id: name_mineral
type.container: Single
type.contents: Text
type.purpose: Encode
type.source: Assigned
subclass of: CHEMICAL
subclass of: Assigned
subclass of: Encode
subclass of: Single
subclass of: Text

chemical.name structure type
type: Class
pref label: _chemical.name_structure_type
alias.definition id: _chemical_name_structure_type
definition.id: _chemical.name_structure_type
definition.update: 2012-11-22
description.text: Commonly used structure-type name. Usually only applied to minerals or inorganic compounds.
name.category id: chemical
name.object id: name_structure_type
type.container: Single
type.contents: Text
type.purpose: Encode
type.source: Assigned
subclass of: CHEMICAL
subclass of: Assigned
subclass of: Encode
subclass of: Single
subclass of: Text

chemical.name systematic
type: Class
pref label: _chemical.name_systematic
alias.definition id: _chemical_name_systematic
definition.id: _chemical.name_systematic
definition.update: 2012-11-22
description.text: IUPAC or Chemical Abstracts full name of compound.
name.category id: chemical
name.object id: name_systematic
type.container: Single
type.contents: Text
type.purpose: Encode
type.source: Assigned
subclass of: CHEMICAL
subclass of: Assigned
subclass of: Encode
subclass of: Single
subclass of: Text

chemical.optical rotation
type: Class
pref label: _chemical.optical_rotation
alias.definition id: _chemical_optical_rotation
definition.id: _chemical.optical_rotation
definition.update: 2012-11-22
description.text: The optical rotation in solution of the compound is specified in the following format: '[α]^TEMP^~WAVE~ = SORT (c = CONC, SOLV)' where: TEMP is the temperature of the measurement in degrees Celsius, WAVE is an indication of the wavelength of the light used for the measurement, CONC is the concentration of the solution given as the mass of the substance in g in 100 ml of solution, SORT is the signed value (preceded by a + or a - sign) of 100.α/(l.c), where α is the signed optical rotation in degrees measured in a cell of length l in dm and c is the value of CONC in g, and SOLV is the chemical formula of the solvent.
description example.case: [α]^25^~D~ = +108 (c = 3.42, CHCl~3~)
name.category id: chemical
name.object id: optical_rotation
type.container: Single
type.contents: Text
type.purpose: Describe
type.source: Recorded
subclass of: CHEMICAL
subclass of: Describe
subclass of: Recorded
subclass of: Single
subclass of: Text

chemical.properties biological
type: Class
pref label: _chemical.properties_biological
alias.definition id: _chemical_properties_biological
definition.id: _chemical.properties_biological
definition.update: 2012-12-11
description.text: A description of the biological properties of the material.
description example.case: ['\n diverse biological activities including use as a laxative\n and strong antibacterial activity against S. aureus and weak\n activity against cyclooxygenase-1 (COX-1)', '\n antibiotic activity against Bacillus subtilis (ATCC 6051) but no\n significant activity against Candida albicans (ATCC 14053),\n Aspergillus flavus (NRRL 6541) & Fusarium verticillioides (NRRL 25457)', '\n weakly potent lipoxygenase nonredox inhibitor', '\n no influenza A virus sialidase inhibitory & plaque reduction activities', '\n low toxicity against Drosophila melanogaster']
name.category id: chemical
name.object id: properties_biological
type.container: Single
type.contents: Text
type.purpose: Describe
type.source: Recorded
subclass of: CHEMICAL
subclass of: Describe
subclass of: Recorded
subclass of: Single
subclass of: Text

chemical.properties physical
type: Class
pref label: _chemical.properties_physical
alias.definition id: _chemical_properties_physical
definition.id: _chemical.properties_physical
definition.update: 2012-12-11
description.text: A description of the physical properties of the material.
description example.case: ['air-sensitive', 'moisture-sensitive', 'hygroscopic', 'deliquescent', 'oxygen-sensitive', 'photo-sensitive', 'pyrophoric', 'semiconductor', 'ferromagnetic at low temperature', 'paramagnetic and thermochromic']
name.category id: chemical
name.object id: properties_physical
type.container: Single
type.contents: Text
type.purpose: Describe
type.source: Recorded
subclass of: CHEMICAL
subclass of: Describe
subclass of: Recorded
subclass of: Single
subclass of: Text

chemical.temperature decomposition
type: Class
pref label: _chemical.temperature_decomposition
alias.definition id: _chemical_temperature_decomposition
definition.id: _chemical.temperature_decomposition
definition.update: 2012-12-11
description.text: The temperature at which a crystalline solid decomposes.
enumeration.range: 0.0:
name.category id: chemical
name.object id: temperature_decomposition
type.container: Single
type.contents: Real
type.purpose: Measurand
type.source: Recorded
units.code: kelvins
subclass of: CHEMICAL
subclass of: Measurand
subclass of: Real
subclass of: Recorded
subclass of: Single

chemical.temperature decomposition gt
type: Class
pref label: _chemical.temperature_decomposition_gt
alias.definition id: _chemical_temperature_decomposition_gt
definition.id: _chemical.temperature_decomposition_gt
definition.update: 2021-11-09
description.text: The temperature above which a crystalline solid decomposes. _chemical.temperature_decomposition should be used in preference.
enumeration.range: 0.0:
name.category id: chemical
name.object id: temperature_decomposition_gt
type.container: Single
type.contents: Real
type.purpose: Number
type.source: Recorded
units.code: kelvins
subclass of: CHEMICAL
subclass of: Number
subclass of: Real
subclass of: Recorded
subclass of: Single

chemical.temperature decomposition lt
type: Class
pref label: _chemical.temperature_decomposition_lt
alias.definition id: _chemical_temperature_decomposition_lt
definition.id: _chemical.temperature_decomposition_lt
definition.update: 2021-11-09
description.text: The temperature below which a crystalline solid decomposes. _chemical.temperature_decomposition should be used in preference.
enumeration.range: 0.0:
name.category id: chemical
name.object id: temperature_decomposition_lt
type.container: Single
type.contents: Real
type.purpose: Number
type.source: Recorded
units.code: kelvins
subclass of: CHEMICAL
subclass of: Number
subclass of: Real
subclass of: Recorded
subclass of: Single

chemical.temperature decomposition su
type: Class
pref label: _chemical.temperature_decomposition_su
alias.definition id: ['_chemical_temperature_decomposition_su', '_chemical.temperature_decomposition_esd']
definition.id: _chemical.temperature_decomposition_su
definition.update: 2021-03-03
description.text: Standard uncertainty of the temperature at which a crystalline solid decomposes.
name.category id: chemical
name.linked item id: _chemical.temperature_decomposition
name.object id: temperature_decomposition_su
type.container: Single
type.contents: Real
type.purpose: SU
type.source: Related
units.code: kelvins
subclass of: CHEMICAL
subclass of: Real
subclass of: Related
subclass of: SU
subclass of: Single

chemical.temperature sublimation
type: Class
pref label: _chemical.temperature_sublimation
alias.definition id: _chemical_temperature_sublimation
definition.id: _chemical.temperature_sublimation
definition.update: 2012-12-11
description.text: The temperature at which a crystalline solid sublimates.
enumeration.range: 0.0:
name.category id: chemical
name.object id: temperature_sublimation
type.container: Single
type.contents: Real
type.purpose: Measurand
type.source: Recorded
units.code: kelvins
subclass of: CHEMICAL
subclass of: Measurand
subclass of: Real
subclass of: Recorded
subclass of: Single

chemical.temperature sublimation gt
type: Class
pref label: _chemical.temperature_sublimation_gt
alias.definition id: _chemical_temperature_sublimation_gt
definition.id: _chemical.temperature_sublimation_gt
definition.update: 2021-11-09
description.text: The temperature above which a crystalline solid sublimates. _chemical.temperature_sublimation should be used in preference.
enumeration.range: 0.0:
name.category id: chemical
name.object id: temperature_sublimation_gt
type.container: Single
type.contents: Real
type.purpose: Number
type.source: Recorded
units.code: kelvins
subclass of: CHEMICAL
subclass of: Number
subclass of: Real
subclass of: Recorded
subclass of: Single

chemical.temperature sublimation lt
type: Class
pref label: _chemical.temperature_sublimation_lt
alias.definition id: _chemical_temperature_sublimation_lt
definition.id: _chemical.temperature_sublimation_lt
definition.update: 2021-11-09
description.text: The temperature below which a crystalline solid sublimates. _chemical.temperature_sublimation should be used in preference.
enumeration.range: 0.0:
name.category id: chemical
name.object id: temperature_sublimation_lt
type.container: Single
type.contents: Real
type.purpose: Number
type.source: Recorded
units.code: kelvins
subclass of: CHEMICAL
subclass of: Number
subclass of: Real
subclass of: Recorded
subclass of: Single

chemical.temperature sublimation su
type: Class
pref label: _chemical.temperature_sublimation_su
alias.definition id: ['_chemical_temperature_sublimation_su', '_chemical.temperature_sublimation_esd']
definition.id: _chemical.temperature_sublimation_su
definition.update: 2021-03-03
description.text: Standard uncertainty of the temperature at which a crystalline solid sublimates.
name.category id: chemical
name.linked item id: _chemical.temperature_sublimation
name.object id: temperature_sublimation_su
type.container: Single
type.contents: Real
type.purpose: SU
type.source: Related
units.code: kelvins
subclass of: CHEMICAL
subclass of: Real
subclass of: Related
subclass of: SU
subclass of: Single

chemical conn atom.NCA
type: Class
pref label: _chemical_conn_atom.NCA
alias.definition id: _chemical_conn_atom_NCA
definition.id: _chemical_conn_atom.NCA
definition.update: 2021-03-01
description.text: Total number of connected atoms excluding terminal hydrogen atoms.
enumeration.range: 0:
name.category id: chemical_conn_atom
name.object id: NCA
type.container: Single
type.contents: Integer
type.purpose: Number
type.source: Derived
units.code: none
subclass of: CHEMICAL CONN ATOM
subclass of: Derived
subclass of: Integer
subclass of: Number
subclass of: Single

chemical conn atom.NH
type: Class
pref label: _chemical_conn_atom.NH
alias.definition id: _chemical_conn_atom_NH
definition.id: _chemical_conn_atom.NH
definition.update: 2021-03-01
description.text: Total number of hydrogen atoms attached to this atom, regardless of whether they are included in the refinement or the atom_site list. This number will be the same as _atom_site.attached_hydrogens only if none of the hydrogen atoms appear in the atom_site list.
enumeration.range: 0:
name.category id: chemical_conn_atom
name.object id: NH
type.container: Single
type.contents: Integer
type.purpose: Number
type.source: Recorded
units.code: none
subclass of: CHEMICAL CONN ATOM
subclass of: Integer
subclass of: Number
subclass of: Recorded
subclass of: Single

chemical conn atom.charge
type: Class
pref label: _chemical_conn_atom.charge
alias.definition id: _chemical_conn_atom_charge
definition.id: _chemical_conn_atom.charge
definition.update: 2021-03-01
description.text: The net integer charge assigned to this atom. This is the formal charge assignment normally found in chemical diagrams.
enumeration.range: -6:6
name.category id: chemical_conn_atom
name.object id: charge
type.container: Single
type.contents: Integer
type.purpose: Number
type.source: Assigned
units.code: none
subclass of: CHEMICAL CONN ATOM
subclass of: Assigned
subclass of: Integer
subclass of: Number
subclass of: Single

chemical conn atom.display x
type: Class
pref label: _chemical_conn_atom.display_x
alias.definition id: _chemical_conn_atom_display_x
definition.id: _chemical_conn_atom.display_x
definition.update: 2012-11-22
description.text: Cartesian coordinate (x) of the atom site in a chemical diagram. The coordinate origin is at the lower left corner, the x axis is horizontal.
enumeration.range: 0.0:1.0
name.category id: chemical_conn_atom
name.object id: display_x
type.container: Single
type.contents: Real
type.purpose: Number
type.source: Derived
units.code: none
subclass of: CHEMICAL CONN ATOM
subclass of: Derived
subclass of: Number
subclass of: Real
subclass of: Single

chemical conn atom.display y
type: Class
pref label: _chemical_conn_atom.display_y
alias.definition id: _chemical_conn_atom_display_y
definition.id: _chemical_conn_atom.display_y
definition.update: 2012-11-22
description.text: Cartesian coordinate (y) of the atom site in a chemical diagram. The coordinate origin is at the lower left corner, the y axis is vertical.
enumeration.range: 0.0:1.0
name.category id: chemical_conn_atom
name.object id: display_y
type.container: Single
type.contents: Real
type.purpose: Number
type.source: Derived
units.code: none
subclass of: CHEMICAL CONN ATOM
subclass of: Derived
subclass of: Number
subclass of: Real
subclass of: Single

chemical conn atom.number
type: Class
pref label: _chemical_conn_atom.number
alias.definition id: _chemical_conn_atom_number
definition.id: _chemical_conn_atom.number
definition.update: 2021-03-01
description.text: The chemical sequence number to be associated with this atom.
enumeration.range: 1:
name.category id: chemical_conn_atom
name.object id: number
type.container: Single
type.contents: Integer
type.purpose: Number
type.source: Assigned
units.code: none
subclass of: CHEMICAL CONN ATOM
subclass of: Assigned
subclass of: Integer
subclass of: Number
subclass of: Single

chemical conn atom.type symbol
type: Class
pref label: _chemical_conn_atom.type_symbol
alias.definition id: _chemical_conn_atom_type_symbol
definition.id: _chemical_conn_atom.type_symbol
definition.update: 2021-10-27
description.text: A code identifying the atom type.
name.category id: chemical_conn_atom
name.linked item id: _atom_type.symbol
name.object id: type_symbol
type.container: Single
type.contents: Word
type.purpose: Link
type.source: Related
subclass of: CHEMICAL CONN ATOM
subclass of: Link
subclass of: Related
subclass of: Single
subclass of: Word

chemical conn bond.atom 1
type: Class
pref label: _chemical_conn_bond.atom_1
alias.definition id: ['_chemical_conn_bond_atom_1', '_chem_comp_bond.atom_id_1']
definition.id: _chemical_conn_bond.atom_1
definition.update: 2021-03-01
description.text: Index id of first atom in a bond connecting two atom sites.
enumeration.range: 1:
name.category id: chemical_conn_bond
name.linked item id: _chemical_conn_atom.number
name.object id: atom_1
type.container: Single
type.contents: Integer
type.purpose: Link
type.source: Related
units.code: none
subclass of: CHEMICAL CONN BOND
subclass of: Integer
subclass of: Link
subclass of: Related
subclass of: Single

chemical conn bond.atom 2
type: Class
pref label: _chemical_conn_bond.atom_2
alias.definition id: ['_chemical_conn_bond_atom_2', '_chem_comp_bond.atom_id_2']
definition.id: _chemical_conn_bond.atom_2
definition.update: 2021-03-01
description.text: Index id of second atom in a bond connecting two atom sites.
enumeration.range: 1:
name.category id: chemical_conn_bond
name.linked item id: _chemical_conn_atom.number
name.object id: atom_2
type.container: Single
type.contents: Integer
type.purpose: Link
type.source: Related
units.code: none
subclass of: CHEMICAL CONN BOND
subclass of: Integer
subclass of: Link
subclass of: Related
subclass of: Single

chemical conn bond.distance
type: Class
pref label: _chemical_conn_bond.distance
alias.definition id: _chem_comp_bond.value_dist
definition.id: _chemical_conn_bond.distance
definition.update: 2014-06-12
description.text: The value that should be taken as the target for the chemical bond associated with the specified atoms, expressed as a distance.
enumeration.range: 0.0:
name.category id: chemical_conn_bond
name.object id: distance
type.container: Single
type.contents: Real
type.purpose: Number
type.source: Derived
units.code: angstroms
subclass of: CHEMICAL CONN BOND
subclass of: Derived
subclass of: Number
subclass of: Real
subclass of: Single

chemical conn bond.id
type: Class
pref label: _chemical_conn_bond.id
definition.id: _chemical_conn_bond.id
definition.update: 2023-02-02
description.text: Unique identifier for the bond.
name.category id: chemical_conn_bond
name.object id: id
type.container: Single
type.contents: Word
type.purpose: Key
type.source: Derived
subclass of: CHEMICAL CONN BOND
subclass of: Derived
subclass of: Key
subclass of: Single
subclass of: Word

chemical conn bond.type
type: Class
pref label: _chemical_conn_bond.type
alias.definition id: ['_chemical_conn_bond_type', '_chem_comp_bond.value_order']
definition.id: _chemical_conn_bond.type
definition.update: 2012-11-22
description.text: Code for the chemical bond type.
enumeration set.detail: ['Single bond.', 'Double bond.', 'Triple bond.', 'Quadruple bond.', 'Aromatic bond.', 'Polymeric bond.', 'Delocalized double bond.', 'Pi bond.']
enumeration set.state: ['sing', 'doub', 'trip', 'quad', 'arom', 'poly', 'delo', 'pi']
name.category id: chemical_conn_bond
name.object id: type
type.container: Single
type.contents: Text
type.purpose: State
type.source: Assigned
subclass of: CHEMICAL CONN BOND
subclass of: Assigned
subclass of: Single
subclass of: State
subclass of: Text

chemical formula.IUPAC
type: Class
pref label: _chemical_formula.IUPAC
alias.definition id: _chemical_formula_IUPAC
definition.id: _chemical_formula.IUPAC
definition.update: 2021-09-24
description.text: Formula expressed in conformance with IUPAC rules for inorganic and metal-organic compounds where these conflict with the rules for any other chemical_formula entries. Typically used for formatting a formula in accordance with journal rules. This should appear in the data block in addition to the most appropriate of the other chemical_formula data names. Ref: IUPAC (1990). Nomenclature of Inorganic Chemistry. Oxford: Blackwell Scientific Publications.
description example.case: [Co Re (C12 H22 P)2 (C O)6].0.5C H3 O H
name.category id: chemical_formula
name.object id: IUPAC
type.container: Single
type.contents: Text
type.purpose: Encode
type.source: Assigned
subclass of: CHEMICAL FORMULA
subclass of: Assigned
subclass of: Encode
subclass of: Single
subclass of: Text

chemical formula.analytical
type: Class
pref label: _chemical_formula.analytical
alias.definition id: _chemical_formula_analytical
definition.id: _chemical_formula.analytical
definition.update: 2012-11-22
description.text: Formula determined by standard chemical analysis including trace elements. Parentheses are used only for standard uncertainties (su's).
description example.case: Fe2.45(2) Ni1.60(3) S4
name.category id: chemical_formula
name.object id: analytical
type.container: Single
type.contents: Text
type.purpose: Encode
type.source: Assigned
subclass of: CHEMICAL FORMULA
subclass of: Assigned
subclass of: Encode
subclass of: Single
subclass of: Text

chemical formula.moiety
type: Class
pref label: _chemical_formula.moiety
alias.definition id: _chemical_formula_moiety
definition.id: _chemical_formula.moiety
definition.update: 2012-11-22
description.text: Formula with each discrete bonded residue or ion shown as a separate moiety. See above CHEMICAL_FORMULA for rules for writing chemical formulae. In addition to the general formulae requirements, the following rules apply: 1. Moieties are separated by commas ','. 2. The order of elements within a moiety follows general rule 5 in CHEMICAL_FORMULA. 3. Parentheses are not used within moieties but may surround a moiety. Parentheses may not be nested. 4. Charges should be placed at the end of the moiety. The Singlege '+' or '-' may be preceded by a numerical multiplier and should be separated from the last (element symbol + count) by a space. Pre- or post-multipliers may be used for individual moieties.
description example.case: ['C7 H4 Cl Hg N O3 S', 'C12 H17 N4 O S 1+, C6 H2 N3 O7 1-', 'C12 H16 N2 O6, 5(H2 O1)', '(Cd 2+)3, (C6 N6 Cr 3-)2, 2(H2 O)']
name.category id: chemical_formula
name.object id: moiety
type.container: Single
type.contents: Text
type.purpose: Encode
type.source: Assigned
subclass of: CHEMICAL FORMULA
subclass of: Assigned
subclass of: Encode
subclass of: Single
subclass of: Text

chemical formula.structural
type: Class
pref label: _chemical_formula.structural
alias.definition id: _chemical_formula_structural
definition.id: _chemical_formula.structural
definition.update: 2023-01-13
description.text: This formula should correspond to the structure as reported, i.e. trace elements not included in atom type and atom site lists should not be included. See category description for the rules for writing chemical formulae for inorganics, organometallics, metal complexes etc., in which bonded groups are preserved as discrete entities within parentheses, with post-multipliers as required. The order of the elements should give as much information as possible about the chemical structure. Parentheses may be used and nested as required. This formula should correspond to the structure as actually reported, i.e. trace elements not included in atom-type and atom-site lists should not be included (see also _chemical_formula.analytical).
description example.case: ['(Pt (N H3)2 (C5 H7 N3 O)2) (Cl O4)2', 'Ca ((Cl O3)2 O)2 (H2 O)6']
name.category id: chemical_formula
name.object id: structural
type.container: Single
type.contents: Text
type.purpose: Encode
type.source: Assigned
subclass of: CHEMICAL FORMULA
subclass of: Assigned
subclass of: Encode
subclass of: Single
subclass of: Text

chemical formula.sum
type: Class
pref label: _chemical_formula.sum
alias.definition id: _chemical_formula_sum
definition.id: _chemical_formula.sum
definition.update: 2012-11-22
description.text: Chemical formulae in which all discrete bonded residues and ions are summed over the constituent elements, following the ordering given in rule 5 of the CATEGORY description. Parentheses normally not used.
description example.case: C18 H19 N7 O8 S
name.category id: chemical_formula
name.object id: sum
type.container: Single
type.contents: Text
type.purpose: Encode
type.source: Assigned
subclass of: CHEMICAL FORMULA
subclass of: Assigned
subclass of: Encode
subclass of: Single
subclass of: Text

chemical formula.weight
type: Class
pref label: _chemical_formula.weight
alias.definition id: _chemical_formula_weight
definition.id: _chemical_formula.weight
definition.update: 2021-09-24
description.text: Mass corresponding to the formulae _chemical_formula.structural, *_IUPAC, *_moiety or *_sum and, together with the Z value and cell parameters yield the density given as _exptl_crystal.density_diffrn.
enumeration.range: 1.0:
name.category id: chemical_formula
name.object id: weight
type.container: Single
type.contents: Real
type.purpose: Number
type.source: Derived
units.code: dalton
subclass of: CHEMICAL FORMULA
subclass of: Derived
subclass of: Number
subclass of: Real
subclass of: Single

chemical formula.weight meas
type: Class
pref label: _chemical_formula.weight_meas
alias.definition id: _chemical_formula_weight_meas
definition.id: _chemical_formula.weight_meas
definition.update: 2012-11-22
description.text: Formula mass measured by a non-diffraction experiment.
enumeration.range: 1.0:
name.category id: chemical_formula
name.object id: weight_meas
type.container: Single
type.contents: Real
type.purpose: Measurand
type.source: Recorded
units.code: dalton
subclass of: CHEMICAL FORMULA
subclass of: Measurand
subclass of: Real
subclass of: Recorded
subclass of: Single

chemical formula.weight meas su
type: Class
pref label: _chemical_formula.weight_meas_su
definition.id: _chemical_formula.weight_meas_su
definition.update: 2023-07-01
description.text: Standard uncertainty of _chemical_formula.weight_meas.
name.category id: chemical_formula
name.linked item id: _chemical_formula.weight_meas
name.object id: weight_meas_su
type.container: Single
type.contents: Real
type.purpose: SU
type.source: Related
units.code: dalton
subclass of: CHEMICAL FORMULA
subclass of: Real
subclass of: Related
subclass of: SU
subclass of: Single

citation.DOI
type: Class
pref label: _citation.DOI
alias.definition id: _citation_DOI
definition.id: _citation.DOI
definition.update: 2023-02-02
description.text: The Digital Object Identifier (DOI) of the cited work. A DOI is a unique character string identifying any object of intellectual property. It provides a persistent identifier for an object on a digital network and permits the association of related current data in a structured extensible way. A DOI is an implementation of the Internet concepts of Uniform Resource Name and Universal Resource Locator managed according to the specifications of the International DOI Foundation (see https://www.doi.org/).
description example.case: 10.5517/CC6V9DQ
name.category id: citation
name.object id: DOI
type.container: Single
type.contents: Text
type.purpose: Encode
type.source: Recorded
subclass of: CITATION
subclass of: Encode
subclass of: Recorded
subclass of: Single
subclass of: Text

citation.URL
type: Class
pref label: _citation.URL
definition.id: _citation.URL
definition.update: 2023-01-26
description.text: The Uniform Resource Locator (URL) of the cited work. The _citation.DOI data item should be used in preference to this item when possible.
description example.case: https://arxiv.org/abs/1203.5146v4
name.category id: citation
name.object id: URL
type.container: Single
type.contents: Uri
type.purpose: Encode
type.source: Recorded
subclass of: CITATION
subclass of: Encode
subclass of: Recorded
subclass of: Single
subclass of: Uri

citation.abstract
type: Class
pref label: _citation.abstract
alias.definition id: _citation_abstract
definition.id: _citation.abstract
definition.update: 2012-12-11
description.text: Abstract for the citation. This is used most when the citation is extracted from a bibliographic database that contains full text or abstract information.
name.category id: citation
name.object id: abstract
type.container: Single
type.contents: Text
type.purpose: Describe
type.source: Recorded
subclass of: CITATION
subclass of: Describe
subclass of: Recorded
subclass of: Single
subclass of: Text

citation.abstract id CAS
type: Class
pref label: _citation.abstract_id_CAS
alias.definition id: _citation_abstract_id_CAS
definition.id: _citation.abstract_id_CAS
definition.update: 2012-12-11
description.text: Chemical Abstracts Service (CAS) abstract identifier.
name.category id: citation
name.object id: abstract_id_CAS
type.container: Single
type.contents: Text
type.purpose: Encode
type.source: Recorded
subclass of: CITATION
subclass of: Encode
subclass of: Recorded
subclass of: Single
subclass of: Text

citation.book id ISBN
type: Class
pref label: _citation.book_id_ISBN
alias.definition id: _citation_book_id_ISBN
definition.id: _citation.book_id_ISBN
definition.update: 2023-02-02
description.text: International Standard Book Number (ISBN) for book chapter cited.
name.category id: citation
name.object id: book_id_ISBN
type.container: Single
type.contents: Code
type.purpose: Encode
type.source: Recorded
subclass of: CITATION
subclass of: Code
subclass of: Encode
subclass of: Recorded
subclass of: Single

citation.book publisher
type: Class
pref label: _citation.book_publisher
alias.definition id: _citation_book_publisher
definition.id: _citation.book_publisher
definition.update: 2012-12-11
description.text: Publisher of the citation; relevant for book chapters.
name.category id: citation
name.object id: book_publisher
type.container: Single
type.contents: Text
type.purpose: Describe
type.source: Recorded
subclass of: CITATION
subclass of: Describe
subclass of: Recorded
subclass of: Single
subclass of: Text

citation.book publisher city
type: Class
pref label: _citation.book_publisher_city
alias.definition id: _citation_book_publisher_city
definition.id: _citation.book_publisher_city
definition.update: 2012-12-11
description.text: Location of publisher of the citation; relevant for book chapters.
name.category id: citation
name.object id: book_publisher_city
type.container: Single
type.contents: Text
type.purpose: Describe
type.source: Recorded
subclass of: CITATION
subclass of: Describe
subclass of: Recorded
subclass of: Single
subclass of: Text

citation.book title
type: Class
pref label: _citation.book_title
alias.definition id: _citation_book_title
definition.id: _citation.book_title
definition.update: 2012-12-11
description.text: Title of the book in which the citation appeared.
name.category id: citation
name.object id: book_title
type.container: Single
type.contents: Text
type.purpose: Describe
type.source: Recorded
subclass of: CITATION
subclass of: Describe
subclass of: Recorded
subclass of: Single
subclass of: Text

citation.coordinate linkage
type: Class
pref label: _citation.coordinate_linkage
alias.definition id: _citation_coordinate_linkage
definition.id: _citation.coordinate_linkage
definition.update: 2012-12-11
description.text: Code specifies whether this citation is concerned with precisely the set of coordinates given in the data block. If, for instance, the publication described the same structure, but the coordinates had undergone further refinement prior to creation of the data block, the value of this data item would be 'no'.
enumeration set.detail: ['Citation unrelated to current coordinates.', 'Abbreviation for "no".', 'Citation related to current coordinates.', 'Abbreviation for "yes".']
enumeration set.state: ['no', 'n', 'yes', 'y']
name.category id: citation
name.object id: coordinate_linkage
type.container: Single
type.contents: Text
type.purpose: State
type.source: Assigned
subclass of: CITATION
subclass of: Assigned
subclass of: Single
subclass of: State
subclass of: Text

citation.country
type: Class
pref label: _citation.country
alias.definition id: _citation_country
definition.id: _citation.country
definition.update: 2012-12-11
description.text: Country of publication; for journal articles and book chapters.
name.category id: citation
name.object id: country
type.container: Single
type.contents: Text
type.purpose: Encode
type.source: Recorded
subclass of: CITATION
subclass of: Encode
subclass of: Recorded
subclass of: Single
subclass of: Text

citation.database id CSD
type: Class
pref label: _citation.database_id_CSD
alias.definition id: _citation_database_id_CSD
definition.id: _citation.database_id_CSD
definition.update: 2021-10-27
description.text: Identifier ('refcode') of the database record in the Cambridge Structural Database containing details of the cited structure.
name.category id: citation
name.object id: database_id_CSD
type.container: Single
type.contents: Word
type.purpose: Encode
type.source: Recorded
subclass of: CITATION
subclass of: Encode
subclass of: Recorded
subclass of: Single
subclass of: Word

citation.database id Medline
type: Class
pref label: _citation.database_id_Medline
alias.definition id: _citation_database_id_Medline
definition.id: _citation.database_id_Medline
definition.update: 2021-03-03
description.text: MEDLINE accession number categorizing a bibliographic entry.
name.category id: citation
name.object id: database_id_Medline
type.container: Single
type.contents: Code
type.purpose: Encode
type.source: Recorded
subclass of: CITATION
subclass of: Code
subclass of: Encode
subclass of: Recorded
subclass of: Single

citation.id
type: Class
pref label: _citation.id
alias.definition id: _citation_id
definition.id: _citation.id
definition.update: 2023-04-04
description.text: Unique identifier to the CITATION list. A value of 'primary' should be used to indicate the citation that the author(s) consider to be the most pertinent to the contents of the data block. Note that this item need not be a number; it can be any unique identifier.
description example.case: ['primary', '1', '2', '3']
method.expression: if (len(citation) == 1) { _enumeration.default = "primary" } else { _enumeration.default = missing }
method.purpose: Definition
name.category id: citation
name.object id: id
type.container: Single
type.contents: Word
type.purpose: Encode
type.source: Assigned
subclass of: CITATION
subclass of: Assigned
subclass of: Encode
subclass of: Single
subclass of: Word

citation.journal abbrev
type: Class
pref label: _citation.journal_abbrev
alias.definition id: _citation_journal_abbrev
definition.id: _citation.journal_abbrev
definition.update: 2012-12-11
description.text: Abbreviated name of the journal cited as given in the Chemical Abstracts Service Source Index.
description example.case: J. Mol. Biol.
name.category id: citation
name.object id: journal_abbrev
type.container: Single
type.contents: Text
type.purpose: Describe
type.source: Recorded
subclass of: CITATION
subclass of: Describe
subclass of: Recorded
subclass of: Single
subclass of: Text

citation.journal full
type: Class
pref label: _citation.journal_full
alias.definition id: _citation_journal_full
definition.id: _citation.journal_full
definition.update: 2012-12-11
description.text: Full name of the journal cited; relevant for journal articles.
description example.case: Journal of Molecular Biology
name.category id: citation
name.object id: journal_full
type.container: Single
type.contents: Text
type.purpose: Describe
type.source: Recorded
subclass of: CITATION
subclass of: Describe
subclass of: Recorded
subclass of: Single
subclass of: Text

citation.journal id ASTM
type: Class
pref label: _citation.journal_id_ASTM
alias.definition id: _citation_journal_id_ASTM
definition.id: _citation.journal_id_ASTM
definition.update: 2012-12-11
description.text: American Society for the Testing of Materials (ASTM) code assigned to the journal cited (also referred to as the CODEN designator of the Chemical Abstracts Service); relevant for journal articles.
name.category id: citation
name.object id: journal_id_ASTM
type.container: Single
type.contents: Code
type.purpose: Encode
type.source: Recorded
subclass of: CITATION
subclass of: Code
subclass of: Encode
subclass of: Recorded
subclass of: Single

citation.journal id CSD
type: Class
pref label: _citation.journal_id_CSD
alias.definition id: _citation_journal_id_CSD
definition.id: _citation.journal_id_CSD
definition.update: 2012-12-11
description.text: The Cambridge Structural Database (CSD) code assigned to the journal cited; relevant for journal articles. This is also the system used at the Protein Data Bank (PDB).
description example.case: 0070
name.category id: citation
name.object id: journal_id_CSD
type.container: Single
type.contents: Code
type.purpose: Encode
type.source: Recorded
subclass of: CITATION
subclass of: Code
subclass of: Encode
subclass of: Recorded
subclass of: Single

citation.journal id ISSN
type: Class
pref label: _citation.journal_id_ISSN
alias.definition id: _citation_journal_id_ISSN
definition.id: _citation.journal_id_ISSN
definition.update: 2012-12-11
description.text: The International Standard Serial Number (ISSN) code assigned to the journal cited. Relevant for journal articles.
name.category id: citation
name.object id: journal_id_ISSN
type.container: Single
type.contents: Code
type.purpose: Encode
type.source: Recorded
subclass of: CITATION
subclass of: Code
subclass of: Encode
subclass of: Recorded
subclass of: Single

citation.journal issue
type: Class
pref label: _citation.journal_issue
alias.definition id: _citation_journal_issue
definition.id: _citation.journal_issue
definition.update: 2021-11-12
description.text: Issue identifier of the journal cited; relevant for articles.
description example.case: ['2', 'Special Issue']
name.category id: citation
name.object id: journal_issue
type.container: Single
type.contents: Text
type.purpose: Encode
type.source: Recorded
subclass of: CITATION
subclass of: Encode
subclass of: Recorded
subclass of: Single
subclass of: Text

citation.journal volume
type: Class
pref label: _citation.journal_volume
alias.definition id: _citation_journal_volume
definition.id: _citation.journal_volume
definition.update: 2021-03-01
description.text: Volume number of the journal cited; relevant for articles.
description example.case: 174
enumeration.range: 1:
name.category id: citation
name.object id: journal_volume
type.container: Single
type.contents: Integer
type.purpose: Number
type.source: Recorded
units.code: none
subclass of: CITATION
subclass of: Integer
subclass of: Number
subclass of: Recorded
subclass of: Single

citation.language
type: Class
pref label: _citation.language
alias.definition id: _citation_language
definition.id: _citation.language
definition.update: 2012-12-11
description.text: Language in which the citation appears.
description example.case: German
name.category id: citation
name.object id: language
type.container: Single
type.contents: Text
type.purpose: Encode
type.source: Recorded
subclass of: CITATION
subclass of: Encode
subclass of: Recorded
subclass of: Single
subclass of: Text

citation.page first
type: Class
pref label: _citation.page_first
alias.definition id: _citation_page_first
definition.id: _citation.page_first
definition.update: 2012-12-11
description.text: First page of citation; relevant for articles and book chapters.
name.category id: citation
name.object id: page_first
type.container: Single
type.contents: Text
type.purpose: Encode
type.source: Recorded
subclass of: CITATION
subclass of: Encode
subclass of: Recorded
subclass of: Single
subclass of: Text

citation.page last
type: Class
pref label: _citation.page_last
alias.definition id: _citation_page_last
definition.id: _citation.page_last
definition.update: 2012-12-11
description.text: Last page of citation; relevant for articles and book chapters.
name.category id: citation
name.object id: page_last
type.container: Single
type.contents: Text
type.purpose: Encode
type.source: Recorded
subclass of: CITATION
subclass of: Encode
subclass of: Recorded
subclass of: Single
subclass of: Text

citation.publisher
type: Class
pref label: _citation.publisher
alias.definition id: _citation_publisher
definition.id: _citation.publisher
definition.update: 2017-09-23
description.text: The name of the publisher of the cited work. This should be used for citations of journal articles or datasets (in the latter case the publisher could be a curated database). For books or book chapters use _citation.book_publisher.
description example.case: Cambridge Crystallographic Data Centre
name.category id: citation
name.object id: publisher
type.container: Single
type.contents: Text
type.purpose: Describe
type.source: Recorded
subclass of: CITATION
subclass of: Describe
subclass of: Recorded
subclass of: Single
subclass of: Text

citation.special details
type: Class
pref label: _citation.special_details
alias.definition id: ['_citation_special_details', '_citation.details']
definition.id: _citation.special_details
definition.update: 2012-12-11
description.text: Special aspects of the relationship of the data block contents to the literature item cited.
name.category id: citation
name.object id: special_details
type.container: Single
type.contents: Text
type.purpose: Describe
type.source: Recorded
subclass of: CITATION
subclass of: Describe
subclass of: Recorded
subclass of: Single
subclass of: Text

citation.title
type: Class
pref label: _citation.title
alias.definition id: _citation_title
definition.id: _citation.title
definition.update: 2012-12-11
description.text: Title of citation; relevant for articles and book chapters.
name.category id: citation
name.object id: title
type.container: Single
type.contents: Text
type.purpose: Describe
type.source: Recorded
subclass of: CITATION
subclass of: Describe
subclass of: Recorded
subclass of: Single
subclass of: Text

citation.year
type: Class
pref label: _citation.year
alias.definition id: _citation_year
definition.id: _citation.year
definition.update: 2021-11-14
description.text: Year of citation; relevant for articles and book chapters.
name.category id: citation
name.object id: year
type.container: Single
type.contents: Integer
type.purpose: Number
type.source: Recorded
units.code: none
subclass of: CITATION
subclass of: Integer
subclass of: Number
subclass of: Recorded
subclass of: Single

citation author.citation id
type: Class
pref label: _citation_author.citation_id
alias.definition id: _citation_author_citation_id
definition.id: _citation_author.citation_id
definition.update: 2021-10-27
description.text: Code identifier in the CITATION data list. The value of must match an identifier specified in the CITATION list.
name.category id: citation_author
name.linked item id: _citation.id
name.object id: citation_id
type.container: Single
type.contents: Word
type.purpose: Link
type.source: Related
subclass of: CITATION AUTHOR
subclass of: Link
subclass of: Related
subclass of: Single
subclass of: Word

citation author.name
type: Class
pref label: _citation_author.name
alias.definition id: _citation_author_name
definition.id: _citation_author.name
definition.update: 2023-01-10
description.text: Name of citation author; relevant for articles and book chapters. The family name(s), followed by a comma and including any dynastic components, precedes the first name(s) or initial(s). For authors with only one name, provide the full name without abbreviation.
description example.case: ['Bleary, Percival R.', "O'Neil, F.K.", 'Van den Bossche, G.', 'Yang, D.-L.', 'Simonov, Yu.A', 'Müller, H.A.', 'Ross II, C.R.', 'Chandra']
name.category id: citation_author
name.object id: name
type.container: Single
type.contents: Text
type.purpose: Describe
type.source: Recorded
subclass of: CITATION AUTHOR
subclass of: Describe
subclass of: Recorded
subclass of: Single
subclass of: Text

citation author.ordinal
type: Class
pref label: _citation_author.ordinal
alias.definition id: _citation_author_ordinal
definition.id: _citation_author.ordinal
definition.update: 2021-03-01
description.text: Ordinal code specifies the order of the author's name in the list of authors of the citation.
enumeration.range: 1:
name.category id: citation_author
name.object id: ordinal
type.container: Single
type.contents: Integer
type.purpose: Number
type.source: Recorded
units.code: none
subclass of: CITATION AUTHOR
subclass of: Integer
subclass of: Number
subclass of: Recorded
subclass of: Single

citation editor.citation id
type: Class
pref label: _citation_editor.citation_id
alias.definition id: _citation_editor_citation_id
definition.id: _citation_editor.citation_id
definition.update: 2021-10-27
description.text: Code identifier in the CITATION list. The value must match an identifier specified by _citation.id in the CITATION list.
name.category id: citation_editor
name.linked item id: _citation.id
name.object id: citation_id
type.container: Single
type.contents: Word
type.purpose: Link
type.source: Related
subclass of: CITATION EDITOR
subclass of: Link
subclass of: Related
subclass of: Single
subclass of: Word

citation editor.name
type: Class
pref label: _citation_editor.name
alias.definition id: ['_citation_editor', '_citation_editor_name']
definition.id: _citation_editor.name
definition.update: 2012-12-11
description.text: Name of citation editor; relevant for book chapters. The family name(s), followed by a comma and including any dynastic components, precedes the first name(s) or initial(s).
description example.case: ['Bleary, Percival R.', "O'Neil, F.K.", 'Van den Bossche, G.', 'Yang, D.-L.', 'Simonov, Yu.A', 'Müller, H.A.', 'Ross II, C.R.']
name.category id: citation_editor
name.object id: name
type.container: Single
type.contents: Text
type.purpose: Describe
type.source: Recorded
subclass of: CITATION EDITOR
subclass of: Describe
subclass of: Recorded
subclass of: Single
subclass of: Text

citation editor.ordinal
type: Class
pref label: _citation_editor.ordinal
alias.definition id: _citation_editor_ordinal
definition.id: _citation_editor.ordinal
definition.update: 2021-03-01
description.text: This data item defines the order of the editor's name in the list of editors of a citation.
enumeration.range: 1:
name.category id: citation_editor
name.object id: ordinal
type.container: Single
type.contents: Integer
type.purpose: Number
type.source: Recorded
units.code: none
subclass of: CITATION EDITOR
subclass of: Integer
subclass of: Number
subclass of: Recorded
subclass of: Single

computing.cell refinement
type: Class
pref label: _computing.cell_refinement
alias.definition id: _computing_cell_refinement
definition.id: _computing.cell_refinement
definition.update: 2019-01-09
description.text: Brief description of software used for cell refinement.
description example.case: CAD-4 (Enraf-Nonius, 1989)
name.category id: computing
name.object id: cell_refinement
type.container: Single
type.contents: Text
type.purpose: Describe
type.source: Recorded
subclass of: COMPUTING
subclass of: Describe
subclass of: Recorded
subclass of: Single
subclass of: Text

computing.diffrn collection
type: Class
pref label: _computing.diffrn_collection
alias.definition id: ['_computing_data_collection', '_computing.data_collection']
definition.id: _computing.diffrn_collection
definition.update: 2012-12-11
description.text: Description of software used to measure diffraction data.
description example.case: CAD-4 (Enraf-Nonius, 1989)
name.category id: computing
name.object id: diffrn_collection
type.container: Single
type.contents: Text
type.purpose: Describe
type.source: Recorded
subclass of: COMPUTING
subclass of: Describe
subclass of: Recorded
subclass of: Single
subclass of: Text

computing.diffrn reduction
type: Class
pref label: _computing.diffrn_reduction
alias.definition id: ['_computing_data_reduction', '_computing.data_reduction']
definition.id: _computing.diffrn_reduction
definition.update: 2012-12-11
description.text: Description of software used to convert diffraction data to measured structure factors.
description example.case: DIFDAT, SORTRF, ADDREF (Hall & Stewart, 1990)
name.category id: computing
name.object id: diffrn_reduction
type.container: Single
type.contents: Text
type.purpose: Describe
type.source: Recorded
subclass of: COMPUTING
subclass of: Describe
subclass of: Recorded
subclass of: Single
subclass of: Text

computing.molecular graphics
type: Class
pref label: _computing.molecular_graphics
alias.definition id: _computing_molecular_graphics
definition.id: _computing.molecular_graphics
definition.update: 2019-01-09
description.text: Brief description of software used for molecular graphics.
name.category id: computing
name.object id: molecular_graphics
type.container: Single
type.contents: Text
type.purpose: Describe
type.source: Recorded
subclass of: COMPUTING
subclass of: Describe
subclass of: Recorded
subclass of: Single
subclass of: Text

computing.publication material
type: Class
pref label: _computing.publication_material
alias.definition id: _computing_publication_material
definition.id: _computing.publication_material
definition.update: 2019-01-09
description.text: Brief description of software used for publication material.
name.category id: computing
name.object id: publication_material
type.container: Single
type.contents: Text
type.purpose: Describe
type.source: Recorded
subclass of: COMPUTING
subclass of: Describe
subclass of: Recorded
subclass of: Single
subclass of: Text

computing.structure refinement
type: Class
pref label: _computing.structure_refinement
alias.definition id: _computing_structure_refinement
definition.id: _computing.structure_refinement
definition.update: 2019-01-09
description.text: Brief description of software used for structure refinement.
description example.case: SHELXL93 (Sheldrick, 1993)
name.category id: computing
name.object id: structure_refinement
type.container: Single
type.contents: Text
type.purpose: Describe
type.source: Recorded
subclass of: COMPUTING
subclass of: Describe
subclass of: Recorded
subclass of: Single
subclass of: Text

computing.structure solution
type: Class
pref label: _computing.structure_solution
alias.definition id: _computing_structure_solution
definition.id: _computing.structure_solution
definition.update: 2019-01-09
description.text: Brief description of software used for structure solution.
description example.case: SHELXS86 (Sheldrick, 1990)
name.category id: computing
name.object id: structure_solution
type.container: Single
type.contents: Text
type.purpose: Describe
type.source: Recorded
subclass of: COMPUTING
subclass of: Describe
subclass of: Recorded
subclass of: Single
subclass of: Text

database.CSD history
type: Class
pref label: _database.CSD_history
alias.definition id: _database_CSD_history
definition.id: _database.CSD_history
definition.update: 2012-12-13
description.text: The history of changes made by the Cambridge Crystallographic Data Centre and incorporated into the Cambridge Structural Database (CSD).
name.category id: database
name.object id: CSD_history
type.container: Single
type.contents: Text
type.purpose: Describe
type.source: Recorded
subclass of: DATABASE
subclass of: Describe
subclass of: Recorded
subclass of: Single
subclass of: Text

database.dataset DOI
type: Class
pref label: _database.dataset_DOI
alias.definition id: _database_dataset_DOI
definition.id: _database.dataset_DOI
definition.update: 2023-02-02
description.text: The digital object identifier (DOI) registered to identify a data set publication associated with the structure described in the current data block. This should be used for a dataset obtained from a curated database such as CSD or PDB. A DOI is a unique character string identifying any object of intellectual property. It provides a persistent identifier for an object on a digital network and permits the association of related current data in a structured extensible way. A DOI is an implementation of the Internet concepts of Uniform Resource Name and Universal Resource Locator managed according to the specifications of the International DOI Foundation (see https://www.doi.org/).
description example.case: 10.2210/pdb4hhb/pdb
name.category id: database
name.object id: dataset_DOI
type.container: Single
type.contents: Text
type.purpose: Encode
type.source: Recorded
subclass of: DATABASE
subclass of: Encode
subclass of: Recorded
subclass of: Single
subclass of: Text

database.journal ASTM
type: Class
pref label: _database.journal_ASTM
alias.definition id: _database_journal_ASTM
definition.id: _database.journal_ASTM
definition.update: 2012-12-13
description.text: ASTM CODEN designator for a journal as given in the Chemical Source List maintained by the Chemical Abstracts Service.
name.category id: database
name.object id: journal_ASTM
type.container: Single
type.contents: Code
type.purpose: Encode
type.source: Recorded
subclass of: DATABASE
subclass of: Code
subclass of: Encode
subclass of: Recorded
subclass of: Single

database.journal CSD
type: Class
pref label: _database.journal_CSD
alias.definition id: _database_journal_CSD
definition.id: _database.journal_CSD
definition.update: 2012-12-13
description.text: The journal code used in the Cambridge Structural Database.
name.category id: database
name.object id: journal_CSD
type.container: Single
type.contents: Code
type.purpose: Encode
type.source: Recorded
subclass of: DATABASE
subclass of: Code
subclass of: Encode
subclass of: Recorded
subclass of: Single

database code.CAS
type: Class
pref label: _database_code.CAS
alias.definition id: ['_database_code_CAS', '_database.code_CAS']
definition.id: _database_code.CAS
definition.update: 2012-12-13
description.text: Code assigned by the Chemical Abstracts Service.
name.category id: database_code
name.object id: CAS
type.container: Single
type.contents: Code
type.purpose: Encode
type.source: Assigned
subclass of: DATABASE CODE
subclass of: Assigned
subclass of: Code
subclass of: Encode
subclass of: Single

database code.COD
type: Class
pref label: _database_code.COD
alias.definition id: ['_database_code_COD', '_database.code_COD']
definition.id: _database_code.COD
definition.update: 2021-03-03
description.text: Code assigned by the Crystallography Open Database (COD).
name.category id: database_code
name.object id: COD
type.container: Single
type.contents: Code
type.purpose: Encode
type.source: Assigned
subclass of: DATABASE CODE
subclass of: Assigned
subclass of: Code
subclass of: Encode
subclass of: Single

database code.CSD
type: Class
pref label: _database_code.CSD
alias.definition id: ['_database_code_CSD', '_database.code_CSD']
definition.id: _database_code.CSD
definition.update: 2021-11-04
description.text: Code assigned by the Cambridge Structural Database.
name.category id: database_code
name.object id: CSD
type.container: Single
type.contents: Word
type.purpose: Encode
type.source: Assigned
subclass of: DATABASE CODE
subclass of: Assigned
subclass of: Encode
subclass of: Single
subclass of: Word

database code.ICSD
type: Class
pref label: _database_code.ICSD
alias.definition id: ['_database_code_ICSD', '_database.code_ICSD']
definition.id: _database_code.ICSD
definition.update: 2012-12-13
description.text: Code assigned by the Inorganic Crystal Structure Database.
name.category id: database_code
name.object id: ICSD
type.container: Single
type.contents: Code
type.purpose: Encode
type.source: Assigned
subclass of: DATABASE CODE
subclass of: Assigned
subclass of: Code
subclass of: Encode
subclass of: Single

database code.MDF
type: Class
pref label: _database_code.MDF
alias.definition id: ['_database_code_MDF', '_database.code_MDF']
definition.id: _database_code.MDF
definition.update: 2012-12-13
description.text: Code assigned in the Metals Data File.
name.category id: database_code
name.object id: MDF
type.container: Single
type.contents: Code
type.purpose: Encode
type.source: Recorded
subclass of: DATABASE CODE
subclass of: Code
subclass of: Encode
subclass of: Recorded
subclass of: Single

database code.NBS
type: Class
pref label: _database_code.NBS
alias.definition id: ['_database_code_NBS', '_database.code_NBS']
definition.id: _database_code.NBS
definition.update: 2012-12-13
description.text: Code assigned by the NBS (NIST) Crystal Data Database.
name.category id: database_code
name.object id: NBS
type.container: Single
type.contents: Code
type.purpose: Encode
type.source: Assigned
subclass of: DATABASE CODE
subclass of: Assigned
subclass of: Code
subclass of: Encode
subclass of: Single

database code.PDB
type: Class
pref label: _database_code.PDB
alias.definition id: ['_database_code_PDB', '_database.code_PDB']
definition.id: _database_code.PDB
definition.update: 2021-11-04
description.text: Code assigned by the Protein Data Bank.
name.category id: database_code
name.object id: PDB
type.container: Single
type.contents: Word
type.purpose: Encode
type.source: Assigned
subclass of: DATABASE CODE
subclass of: Assigned
subclass of: Encode
subclass of: Single
subclass of: Word

database code.PDF
type: Class
pref label: _database_code.PDF
alias.definition id: ['_database_code_PDF', '_database.code_PDF']
definition.id: _database_code.PDF
definition.update: 2012-12-13
description.text: Code assigned in the Powder Diffraction File.
name.category id: database_code
name.object id: PDF
type.container: Single
type.contents: Code
type.purpose: Encode
type.source: Assigned
subclass of: DATABASE CODE
subclass of: Assigned
subclass of: Code
subclass of: Encode
subclass of: Single

database code.depnum CCDC archive
type: Class
pref label: _database_code.depnum_CCDC_archive
alias.definition id: ['_database_code_depnum_CCDC_archive', '_database.code_depnum_CCDC_archive']
definition.id: _database_code.depnum_CCDC_archive
definition.update: 2021-09-24
description.text: Deposition numbers assigned by the Cambridge Crystallographic Data Centre (CCDC) to files containing structural information archived by the CCDC.
name.category id: database_code
name.object id: depnum_CCDC_archive
type.container: Single
type.contents: Code
type.purpose: Encode
type.source: Assigned
subclass of: DATABASE CODE
subclass of: Assigned
subclass of: Code
subclass of: Encode
subclass of: Single

database code.depnum CCDC fiz
type: Class
pref label: _database_code.depnum_CCDC_fiz
alias.definition id: ['_database_code_depnum_CCDC_fiz', '_database.code_depnum_CCDC_fiz']
definition.id: _database_code.depnum_CCDC_fiz
definition.update: 2021-09-24
description.text: Deposition numbers assigned by the Fachinformationszentrum Karlsruhe (FIZ) to files containing structural information archived by the Cambridge Crystallographic Data Centre (CCDC).
name.category id: database_code
name.object id: depnum_CCDC_fiz
type.container: Single
type.contents: Code
type.purpose: Encode
type.source: Assigned
subclass of: DATABASE CODE
subclass of: Assigned
subclass of: Code
subclass of: Encode
subclass of: Single

database code.depnum CCDC journal
type: Class
pref label: _database_code.depnum_CCDC_journal
alias.definition id: ['_database_code_depnum_CCDC_journal', '_database.code_depnum_CCDC_journal']
definition.id: _database_code.depnum_CCDC_journal
definition.update: 2021-09-24
description.text: Deposition numbers assigned by various journals to files containing structural information archived by the Cambridge Crystallographic Data Centre (CCDC).
name.category id: database_code
name.object id: depnum_CCDC_journal
type.container: Single
type.contents: Code
type.purpose: Encode
type.source: Assigned
subclass of: DATABASE CODE
subclass of: Assigned
subclass of: Code
subclass of: Encode
subclass of: Single

database related.database id
type: Class
pref label: _database_related.database_id
definition.id: _database_related.database_id
definition.update: 2023-02-02
description.text: An identifier for the database that contains the related dataset.
enumeration set.detail: ['Chemical Abstracts', 'Crystallography Open Database', 'Cambridge Structural Database', 'Inorganic Crystal Structure Database', 'Metals Data File', 'Nucleic Acid Database', 'Protein Data Bank', 'Powder Diffraction File (JCPDS/ICDD)', 'Research Collaboratory for Structural Bioinformatics', 'European Bioinformatics Institute']
enumeration set.state: ['CAS', 'COD', 'CSD', 'ICSD', 'MDF', 'NDB', 'PDB', 'PDF', 'RCSB', 'EBI']
name.category id: database_related
name.object id: database_id
type.container: Single
type.contents: Word
type.purpose: State
type.source: Recorded
subclass of: DATABASE RELATED
subclass of: Recorded
subclass of: Single
subclass of: State
subclass of: Word

database related.entry code
type: Class
pref label: _database_related.entry_code
definition.id: _database_related.entry_code
definition.update: 2019-01-08
description.text: The code used by the database referred to in _database_related.database_id to identify the related dataset.
name.category id: database_related
name.object id: entry_code
type.container: Single
type.contents: Text
type.purpose: Encode
type.source: Recorded
subclass of: DATABASE RELATED
subclass of: Encode
subclass of: Recorded
subclass of: Single
subclass of: Text

database related.id
type: Class
pref label: _database_related.id
definition.id: _database_related.id
definition.update: 2023-02-02
description.text: An identifier for this database reference.
name.category id: database_related
name.object id: id
type.container: Single
type.contents: Word
type.purpose: Key
type.source: Recorded
subclass of: DATABASE RELATED
subclass of: Key
subclass of: Recorded
subclass of: Single
subclass of: Word

database related.relation
type: Class
pref label: _database_related.relation
definition.id: _database_related.relation
definition.update: 2023-02-03
description.text: The general relationship of the data in the data block to the dataset referred to in the database.
enumeration set.detail: ['\n The dataset contents are identical.', '\n The dataset contents are a proper subset of the contents of the data\n block.', '\n The dataset contents include the contents of the data block.', '\n The dataset contents are derivable from the contents of the data block.', '\n The dataset contents share a common source.', '\n The dataset contents are related to the contents of the data block in\n a way not included elsewhere in this list. In case this value is used,\n it is strongly recommended to also provide the specifics of the\n relationship using the _database_related.special_details data item.']
enumeration set.state: ['Identical', 'Subset', 'Superset', 'Derived', 'Common', 'Other']
name.category id: database_related
name.object id: relation
type.container: Single
type.contents: Text
type.purpose: State
type.source: Recorded
subclass of: DATABASE RELATED
subclass of: Recorded
subclass of: Single
subclass of: State
subclass of: Text

database related.special details
type: Class
pref label: _database_related.special_details
definition.id: _database_related.special_details
definition.update: 2019-01-08
description.text: Information about the external dataset and relationship not encoded elsewhere.
name.category id: database_related
name.object id: special_details
type.container: Single
type.contents: Text
type.purpose: Describe
type.source: Recorded
subclass of: DATABASE RELATED
subclass of: Describe
subclass of: Recorded
subclass of: Single
subclass of: Text

diffrn.ambient environment
type: Class
pref label: _diffrn.ambient_environment
alias.definition id: _diffrn_ambient_environment
definition.id: _diffrn.ambient_environment
definition.update: 2012-11-26
description.text: The gas or liquid environment of the crystal sample, if not air.
description example.case: ['He', 'vacuum', 'mother liquor']
name.category id: diffrn
name.object id: ambient_environment
type.container: Single
type.contents: Text
type.purpose: Describe
type.source: Recorded
subclass of: DIFFRN
subclass of: Describe
subclass of: Recorded
subclass of: Single
subclass of: Text

diffrn.ambient pressure
type: Class
pref label: _diffrn.ambient_pressure
alias.definition id: _diffrn_ambient_pressure
definition.id: _diffrn.ambient_pressure
definition.update: 2023-01-13
description.text: Mean hydrostatic pressure at which intensities were measured.
enumeration.range: 0.0:
name.category id: diffrn
name.object id: ambient_pressure
type.container: Single
type.contents: Real
type.purpose: Measurand
type.source: Recorded
units.code: kilopascals
subclass of: DIFFRN
subclass of: Measurand
subclass of: Real
subclass of: Recorded
subclass of: Single

diffrn.ambient pressure gt
type: Class
pref label: _diffrn.ambient_pressure_gt
alias.definition id: _diffrn_ambient_pressure_gt
definition.id: _diffrn.ambient_pressure_gt
definition.update: 2012-12-13
description.text: Mean hydrostatic pressure above which intensities were measured. These items allow for a pressure range to be given. _diffrn.ambient_pressure should be used in preference to this item when possible.
enumeration.range: 0.0:
name.category id: diffrn
name.object id: ambient_pressure_gt
type.container: Single
type.contents: Real
type.purpose: Number
type.source: Recorded
units.code: kilopascals
subclass of: DIFFRN
subclass of: Number
subclass of: Real
subclass of: Recorded
subclass of: Single

diffrn.ambient pressure lt
type: Class
pref label: _diffrn.ambient_pressure_lt
alias.definition id: _diffrn_ambient_pressure_lt
definition.id: _diffrn.ambient_pressure_lt
definition.update: 2012-12-13
description.text: Mean hydrostatic pressure below which intensities were measured. These items allow for a pressure range to be given. _diffrn.ambient_pressure should be used in preference to this item when possible.
enumeration.range: 0.0:
name.category id: diffrn
name.object id: ambient_pressure_lt
type.container: Single
type.contents: Real
type.purpose: Number
type.source: Recorded
units.code: kilopascals
subclass of: DIFFRN
subclass of: Number
subclass of: Real
subclass of: Recorded
subclass of: Single

diffrn.ambient pressure su
type: Class
pref label: _diffrn.ambient_pressure_su
alias.definition id: ['_diffrn_ambient_pressure_su', '_diffrn.ambient_pressure_esd']
definition.id: _diffrn.ambient_pressure_su
definition.update: 2023-07-01
description.text: Standard uncertainty of the mean hydrostatic pressure at which intensities were measured.
name.category id: diffrn
name.linked item id: _diffrn.ambient_pressure
name.object id: ambient_pressure_su
type.container: Single
type.contents: Real
type.purpose: SU
type.source: Related
units.code: kilopascals
subclass of: DIFFRN
subclass of: Real
subclass of: Related
subclass of: SU
subclass of: Single

diffrn.ambient temperature
type: Class
pref label: _diffrn.ambient_temperature
alias.definition id: ['_diffrn_ambient_temperature', '_diffrn_ambient_temp', '_diffrn.ambient_temp']
definition.id: _diffrn.ambient_temperature
definition.update: 2012-11-26
description.text: Mean temperature at which intensities were measured.
enumeration.range: 0.0:
name.category id: diffrn
name.object id: ambient_temperature
type.container: Single
type.contents: Real
type.purpose: Measurand
type.source: Recorded
units.code: kelvins
subclass of: DIFFRN
subclass of: Measurand
subclass of: Real
subclass of: Recorded
subclass of: Single

diffrn.ambient temperature details
type: Class
pref label: _diffrn.ambient_temperature_details
alias.definition id: ['_diffrn_ambient_temp_details', '_diffrn.ambient_temp_details']
definition.id: _diffrn.ambient_temperature_details
definition.update: 2014-06-12
description.text: A description of special aspects of temperature control during data collection.
name.category id: diffrn
name.object id: ambient_temperature_details
type.container: Single
type.contents: Text
type.purpose: Describe
type.source: Recorded
subclass of: DIFFRN
subclass of: Describe
subclass of: Recorded
subclass of: Single
subclass of: Text

diffrn.ambient temperature gt
type: Class
pref label: _diffrn.ambient_temperature_gt
alias.definition id: ['_diffrn_ambient_temp_gt', '_diffrn_ambient_temperature_gt', '_diffrn.ambient_temp_gt']
definition.id: _diffrn.ambient_temperature_gt
definition.update: 2012-12-13
description.text: Mean temperature above which intensities were measured. These items allow for a temperature range to be given. _diffrn.ambient_temperature should be used in preference to this item when possible.
enumeration.range: 0.0:
name.category id: diffrn
name.object id: ambient_temperature_gt
type.container: Single
type.contents: Real
type.purpose: Number
type.source: Recorded
units.code: kelvins
subclass of: DIFFRN
subclass of: Number
subclass of: Real
subclass of: Recorded
subclass of: Single

diffrn.ambient temperature lt
type: Class
pref label: _diffrn.ambient_temperature_lt
alias.definition id: ['_diffrn_ambient_temp_lt', '_diffrn_ambient_temperature_lt', '_diffrn.ambient_temp_lt']
definition.id: _diffrn.ambient_temperature_lt
definition.update: 2012-12-13
description.text: Mean temperature below which intensities were measured. These items allow for a temperature range to be given. _diffrn.ambient_temperature should be used in preference to this item when possible.
enumeration.range: 0.0:
name.category id: diffrn
name.object id: ambient_temperature_lt
type.container: Single
type.contents: Real
type.purpose: Number
type.source: Recorded
units.code: kelvins
subclass of: DIFFRN
subclass of: Number
subclass of: Real
subclass of: Recorded
subclass of: Single

diffrn.ambient temperature su
type: Class
pref label: _diffrn.ambient_temperature_su
alias.definition id: ['_diffrn_ambient_temperature_su', '_diffrn_ambient_temp_su', '_diffrn.ambient_temp_esd']
definition.id: _diffrn.ambient_temperature_su
definition.update: 2021-03-03
description.text: Standard uncertainty of the mean temperature at which intensities were measured.
name.category id: diffrn
name.linked item id: _diffrn.ambient_temperature
name.object id: ambient_temperature_su
type.container: Single
type.contents: Real
type.purpose: SU
type.source: Related
units.code: kelvins
subclass of: DIFFRN
subclass of: Real
subclass of: Related
subclass of: SU
subclass of: Single

diffrn.crystal id
type: Class
pref label: _diffrn.crystal_id
definition.id: _diffrn.crystal_id
definition.update: 2022-05-09
description.text: Identifier for the crystal from which diffraction data were collected. This is a pointer to _exptl_crystal.id.
name.category id: diffrn
name.linked item id: _exptl_crystal.id
name.object id: crystal_id
type.container: Single
type.contents: Word
type.purpose: Link
type.source: Assigned
subclass of: DIFFRN
subclass of: Assigned
subclass of: Link
subclass of: Single
subclass of: Word

diffrn.crystal support
type: Class
pref label: _diffrn.crystal_support
definition.id: _diffrn.crystal_support
definition.update: 2014-06-12
description.text: The physical device used to support the crystal during data collection.
description example.case: ['glass capillary', 'quartz capillary', 'fiber', 'metal loop']
name.category id: diffrn
name.object id: crystal_support
type.container: Single
type.contents: Text
type.purpose: Describe
type.source: Recorded
subclass of: DIFFRN
subclass of: Describe
subclass of: Recorded
subclass of: Single
subclass of: Text

diffrn.crystal treatment
type: Class
pref label: _diffrn.crystal_treatment
alias.definition id: _diffrn_crystal_treatment
definition.id: _diffrn.crystal_treatment
definition.update: 2012-11-26
description.text: Remarks about how the crystal was treated prior to intensity measurement. Particularly relevant when intensities were measured at low temperature.
description example.case: ['equilibrated in hutch for 24 hours', 'flash frozen in liquid nitrogen', 'slow cooled with direct air stream']
name.category id: diffrn
name.object id: crystal_treatment
type.container: Single
type.contents: Text
type.purpose: Describe
type.source: Recorded
subclass of: DIFFRN
subclass of: Describe
subclass of: Recorded
subclass of: Single
subclass of: Text

diffrn.id
type: Class
pref label: _diffrn.id
definition.id: _diffrn.id
definition.update: 2022-05-09
description.text: Unique identifier for a diffraction data set collected under particular diffraction conditions.
name.category id: diffrn
name.object id: id
type.container: Single
type.contents: Word
type.purpose: Key
type.source: Assigned
subclass of: DIFFRN
subclass of: Assigned
subclass of: Key
subclass of: Single
subclass of: Word

diffrn.measured fraction theta full
type: Class
pref label: _diffrn.measured_fraction_theta_full
alias.definition id: _diffrn_measured_fraction_theta_full
definition.id: _diffrn.measured_fraction_theta_full
definition.update: 2013-01-20
description.text: Fraction of unique (symmetry-independent) reflections measured out to _diffrn_reflns.theta_full.
enumeration.range: 0.0:1.0
name.category id: diffrn
name.object id: measured_fraction_theta_full
type.container: Single
type.contents: Real
type.purpose: Number
type.source: Derived
units.code: none
subclass of: DIFFRN
subclass of: Derived
subclass of: Number
subclass of: Real
subclass of: Single

diffrn.measured fraction theta max
type: Class
pref label: _diffrn.measured_fraction_theta_max
alias.definition id: _diffrn_measured_fraction_theta_max
definition.id: _diffrn.measured_fraction_theta_max
definition.update: 2013-01-20
description.text: Fraction of unique (symmetry-independent) reflections measured out to _diffrn_reflns.theta_max.
enumeration.range: 0.0:1.0
name.category id: diffrn
name.object id: measured_fraction_theta_max
type.container: Single
type.contents: Real
type.purpose: Number
type.source: Derived
units.code: none
subclass of: DIFFRN
subclass of: Derived
subclass of: Number
subclass of: Real
subclass of: Single

diffrn.special details
type: Class
pref label: _diffrn.special_details
alias.definition id: ['_diffrn_special_details', '_diffrn.details']
definition.id: _diffrn.special_details
definition.update: 2012-11-26
description.text: Special details of the diffraction measurement process. Should include information about source instability, crystal motion, degradation, etc.
description example.case: The results may not be entirely reliable as the measurement was made during a heat wave when the air-conditioning had failed.
name.category id: diffrn
name.object id: special_details
type.container: Single
type.contents: Text
type.purpose: Describe
type.source: Recorded
subclass of: DIFFRN
subclass of: Describe
subclass of: Recorded
subclass of: Single
subclass of: Text

diffrn.symmetry description
type: Class
pref label: _diffrn.symmetry_description
alias.definition id: _diffrn_symmetry_description
definition.id: _diffrn.symmetry_description
definition.update: 2012-11-26
description.text: Recorded diffraction point symmetry, systematic absences and possible space group(s) or superspace group(s) compatible with these.
name.category id: diffrn
name.object id: symmetry_description
type.container: Single
type.contents: Text
type.purpose: Describe
type.source: Recorded
subclass of: DIFFRN
subclass of: Describe
subclass of: Recorded
subclass of: Single
subclass of: Text

diffrn attenuator.code
type: Class
pref label: _diffrn_attenuator.code
alias.definition id: _diffrn_attenuator_code
definition.id: _diffrn_attenuator.code
definition.update: 2012-11-26
description.text: Code identifying a particular attenuator setting; referenced by the _diffrn_refln.attenuator_code which is stored with the intensities.
name.category id: diffrn_attenuator
name.object id: code
type.container: Single
type.contents: Word
type.purpose: Encode
type.source: Assigned
subclass of: DIFFRN ATTENUATOR
subclass of: Assigned
subclass of: Encode
subclass of: Single
subclass of: Word

diffrn attenuator.material
type: Class
pref label: _diffrn_attenuator.material
alias.definition id: _diffrn_attenuator_material
definition.id: _diffrn_attenuator.material
definition.update: 2012-11-26
description.text: Description of the material from which the attenuator is made.
name.category id: diffrn_attenuator
name.object id: material
type.container: Single
type.contents: Text
type.purpose: Describe
type.source: Recorded
subclass of: DIFFRN ATTENUATOR
subclass of: Describe
subclass of: Recorded
subclass of: Single
subclass of: Text

diffrn attenuator.scale
type: Class
pref label: _diffrn_attenuator.scale
alias.definition id: _diffrn_attenuator_scale
definition.id: _diffrn_attenuator.scale
definition.update: 2012-11-26
description.text: The scale factor applied to a measured intensity if it is reduced by an attenuator identified by _diffrn_attenuator.code.
enumeration.range: 1.0:
name.category id: diffrn_attenuator
name.object id: scale
type.container: Single
type.contents: Real
type.purpose: Number
type.source: Assigned
units.code: none
subclass of: DIFFRN ATTENUATOR
subclass of: Assigned
subclass of: Number
subclass of: Real
subclass of: Single

diffrn detector.area resol mean
type: Class
pref label: _diffrn_detector.area_resol_mean
alias.definition id: _diffrn_detector_area_resol_mean
definition.id: _diffrn_detector.area_resol_mean
definition.update: 2012-11-26
description.text: The resolution limit of an area diffraction radiation detector.
enumeration.range: 0.0:
name.category id: diffrn_detector
name.object id: area_resol_mean
type.container: Single
type.contents: Real
type.purpose: Number
type.source: Assigned
units.code: pixels_per_millimetre
subclass of: DIFFRN DETECTOR
subclass of: Assigned
subclass of: Number
subclass of: Real
subclass of: Single

diffrn detector.description
type: Class
pref label: _diffrn_detector.description
alias.definition id: ['_diffrn_radiation_detector', '_diffrn_detector', '_diffrn_detector.detector']
definition.id: _diffrn_detector.description
definition.update: 2012-11-26
description.text: Description of the type of diffraction radiation detector.
description example.case: ['photographic film', 'scintillation counter', 'CCD plate', 'BF~3~ counter']
name.category id: diffrn_detector
name.object id: description
type.container: Single
type.contents: Text
type.purpose: Describe
type.source: Recorded
subclass of: DIFFRN DETECTOR
subclass of: Describe
subclass of: Recorded
subclass of: Single
subclass of: Text

diffrn detector.details
type: Class
pref label: _diffrn_detector.details
alias.definition id: _diffrn_detector_details
definition.id: _diffrn_detector.details
definition.update: 2012-11-26
description.text: Description of special aspects of the radiation detector.
name.category id: diffrn_detector
name.object id: details
type.container: Single
type.contents: Text
type.purpose: Describe
type.source: Recorded
subclass of: DIFFRN DETECTOR
subclass of: Describe
subclass of: Recorded
subclass of: Single
subclass of: Text

diffrn detector.dtime
type: Class
pref label: _diffrn_detector.dtime
alias.definition id: ['_diffrn_detector_dtime', '_diffrn_radiation.detector_dtime', '_diffrn_radiation_detector_dtime']
definition.id: _diffrn_detector.dtime
definition.update: 2012-11-26
description.text: The maximum time between two detector signals that cannot be resolved.
enumeration.range: 0.0:
name.category id: diffrn_detector
name.object id: dtime
type.container: Single
type.contents: Real
type.purpose: Number
type.source: Assigned
units.code: microseconds
subclass of: DIFFRN DETECTOR
subclass of: Assigned
subclass of: Number
subclass of: Real
subclass of: Single

diffrn detector.make
type: Class
pref label: _diffrn_detector.make
alias.definition id: ['_diffrn_detector_type', '_diffrn_detector.type']
definition.id: _diffrn_detector.make
definition.update: 2012-11-26
description.text: The make, model or name of the diffraction radiation detector.
name.category id: diffrn_detector
name.object id: make
type.container: Single
type.contents: Text
type.purpose: Describe
type.source: Recorded
subclass of: DIFFRN DETECTOR
subclass of: Describe
subclass of: Recorded
subclass of: Single
subclass of: Text

diffrn measurement.details
type: Class
pref label: _diffrn_measurement.details
alias.definition id: ['_diffrn_measurement_details', '_diffrn.measurement_details']
definition.id: _diffrn_measurement.details
definition.update: 2012-11-26
description.text: Description of special aspects of the diffraction measurement.
description example.case: 440 frames of 0.25°
name.category id: diffrn_measurement
name.object id: details
type.container: Single
type.contents: Text
type.purpose: Describe
type.source: Recorded
subclass of: DIFFRN MEASUREMENT
subclass of: Describe
subclass of: Recorded
subclass of: Single
subclass of: Text

diffrn measurement.device class
type: Class
pref label: _diffrn_measurement.device_class
alias.definition id: ['_diffrn_measurement_device', '_diffrn.measurement_device_class', '_diffrn_measurement.device']
definition.id: _diffrn_measurement.device_class
definition.update: 2012-11-26
description.text: Type of goniometer device used to mount and orient the specimen.
description example.case: ['three-circle diffractometer', 'four-circle diffractometer', 'κ-geometry diffractometer', 'oscillation camera', 'precession camera']
name.category id: diffrn_measurement
name.object id: device_class
type.container: Single
type.contents: Text
type.purpose: Describe
type.source: Recorded
subclass of: DIFFRN MEASUREMENT
subclass of: Describe
subclass of: Recorded
subclass of: Single
subclass of: Text

diffrn measurement.device details
type: Class
pref label: _diffrn_measurement.device_details
alias.definition id: ['_diffrn_measurement_device_details', '_diffrn.measurement_device_details']
definition.id: _diffrn_measurement.device_details
definition.update: 2012-11-26
description.text: Details of the goniometer device used in the diffraction experiment.
description example.case: commercial goniometer modified locally to allow for 90° θ arc
name.category id: diffrn_measurement
name.object id: device_details
type.container: Single
type.contents: Text
type.purpose: Describe
type.source: Recorded
subclass of: DIFFRN MEASUREMENT
subclass of: Describe
subclass of: Recorded
subclass of: Single
subclass of: Text

diffrn measurement.device make
type: Class
pref label: _diffrn_measurement.device_make
alias.definition id: ['_diffrn_measurement_device_type', '_diffrn.measurement_device_make', '_diffrn_measurement.device_type']
definition.id: _diffrn_measurement.device_make
definition.update: 2013-03-07
description.text: The make, model or name of the goniometer device used.
description example.case: ['Supper model q', 'Huber model r', 'Enraf-Nonius model s', 'home-made']
name.category id: diffrn_measurement
name.object id: device_make
type.container: Single
type.contents: Text
type.purpose: Describe
type.source: Recorded
subclass of: DIFFRN MEASUREMENT
subclass of: Describe
subclass of: Recorded
subclass of: Single
subclass of: Text

diffrn measurement.method
type: Class
pref label: _diffrn_measurement.method
alias.definition id: ['_diffrn_measurement_method', '_diffrn.measurement_method']
definition.id: _diffrn_measurement.method
definition.update: 2012-11-26
description.text: Description of scan method used to measure diffraction intensities.
description example.case: profile data from θ/2θ scans
name.category id: diffrn_measurement
name.object id: method
type.container: Single
type.contents: Text
type.purpose: Describe
type.source: Recorded
subclass of: DIFFRN MEASUREMENT
subclass of: Describe
subclass of: Recorded
subclass of: Single
subclass of: Text

diffrn measurement.specimen attachment type
type: Class
pref label: _diffrn_measurement.specimen_attachment_type
definition.id: _diffrn_measurement.specimen_attachment_type
definition.update: 2023-02-06
description.text: The way in which the sample is attached to the sample holder, including the type of adhesive material used if relevant. The sample holder is usually wholly outside the beam, whereas the attachment method may cause non-sample material to be illuminated. If the attachment method is not included in the list below, 'other' should be chosen and details provided in _diffrn_measurement.specimen_support.
enumeration set.detail: ['\n An epoxy glue.', '\n An oil.', '\n A type of grease, for example hydrocarbon or silicone grease.', '\n A frozen liquid, not water or oil.', '\n A method not listed here.', '\n The specimen is frozen in place using water ice.', '\n The specimen is held in place by mechanical forces, e.g. capillary or\n pressure cell.']
enumeration set.state: ['epoxy', 'oil', 'grease', 'frozen_liquid', 'other', 'ice', 'mechanical']
name.category id: diffrn_measurement
name.object id: specimen_attachment_type
type.container: Single
type.contents: Word
type.purpose: State
type.source: Recorded
subclass of: DIFFRN MEASUREMENT
subclass of: Recorded
subclass of: Single
subclass of: State
subclass of: Word

diffrn measurement.specimen support
type: Class
pref label: _diffrn_measurement.specimen_support
alias.definition id: ['_diffrn_measurement_specimen_support', '_diffrn.measurement_specimen_support']
definition.id: _diffrn_measurement.specimen_support
definition.update: 2013-01-23
description.text: Mounting method for the crystal specimen during data collection.
description example.case: ['glass capillary', 'quartz capillary', 'fiber', 'metal loop']
name.category id: diffrn_measurement
name.object id: specimen_support
type.container: Single
type.contents: Text
type.purpose: Describe
type.source: Recorded
subclass of: DIFFRN MEASUREMENT
subclass of: Describe
subclass of: Recorded
subclass of: Single
subclass of: Text

diffrn orient matrix.UB 11
type: Class
pref label: _diffrn_orient_matrix.UB_11
alias.definition id: ['_diffrn_orient_matrix_UB_11', '_diffrn_orient_matrix.UB[1][1]']
definition.id: _diffrn_orient_matrix.UB_11
definition.update: 2012-05-07
description.text: The set of data items which specify the elements of the matrix of the orientation of the crystal axes to the diffractometer goniometer.
name.category id: diffrn_orient_matrix
name.object id: UB_11
type.container: Single
type.contents: Real
type.purpose: Number
type.source: Recorded
units.code: none
subclass of: DIFFRN ORIENT MATRIX
subclass of: Number
subclass of: Real
subclass of: Recorded
subclass of: Single

diffrn orient matrix.UB 12
type: Class
pref label: _diffrn_orient_matrix.UB_12
alias.definition id: ['_diffrn_orient_matrix_UB_12', '_diffrn_orient_matrix.UB[1][2]']
definition.id: _diffrn_orient_matrix.UB_12
definition.update: 2012-05-07
description.text: The set of data items which specify the elements of the matrix of the orientation of the crystal axes to the diffractometer goniometer.
name.category id: diffrn_orient_matrix
name.object id: UB_12
type.container: Single
type.contents: Real
type.purpose: Number
type.source: Recorded
units.code: none
subclass of: DIFFRN ORIENT MATRIX
subclass of: Number
subclass of: Real
subclass of: Recorded
subclass of: Single

diffrn orient matrix.UB 13
type: Class
pref label: _diffrn_orient_matrix.UB_13
alias.definition id: ['_diffrn_orient_matrix_UB_13', '_diffrn_orient_matrix.UB[1][3]']
definition.id: _diffrn_orient_matrix.UB_13
definition.update: 2012-05-07
description.text: The set of data items which specify the elements of the matrix of the orientation of the crystal axes to the diffractometer goniometer.
name.category id: diffrn_orient_matrix
name.object id: UB_13
type.container: Single
type.contents: Real
type.purpose: Number
type.source: Recorded
units.code: none
subclass of: DIFFRN ORIENT MATRIX
subclass of: Number
subclass of: Real
subclass of: Recorded
subclass of: Single

diffrn orient matrix.UB 21
type: Class
pref label: _diffrn_orient_matrix.UB_21
alias.definition id: ['_diffrn_orient_matrix_UB_21', '_diffrn_orient_matrix.UB[2][1]']
definition.id: _diffrn_orient_matrix.UB_21
definition.update: 2012-05-07
description.text: The set of data items which specify the elements of the matrix of the orientation of the crystal axes to the diffractometer goniometer.
name.category id: diffrn_orient_matrix
name.object id: UB_21
type.container: Single
type.contents: Real
type.purpose: Number
type.source: Recorded
units.code: none
subclass of: DIFFRN ORIENT MATRIX
subclass of: Number
subclass of: Real
subclass of: Recorded
subclass of: Single

diffrn orient matrix.UB 22
type: Class
pref label: _diffrn_orient_matrix.UB_22
alias.definition id: ['_diffrn_orient_matrix_UB_22', '_diffrn_orient_matrix.UB[2][2]']
definition.id: _diffrn_orient_matrix.UB_22
definition.update: 2012-05-07
description.text: The set of data items which specify the elements of the matrix of the orientation of the crystal axes to the diffractometer goniometer.
name.category id: diffrn_orient_matrix
name.object id: UB_22
type.container: Single
type.contents: Real
type.purpose: Number
type.source: Recorded
units.code: none
subclass of: DIFFRN ORIENT MATRIX
subclass of: Number
subclass of: Real
subclass of: Recorded
subclass of: Single

diffrn orient matrix.UB 23
type: Class
pref label: _diffrn_orient_matrix.UB_23
alias.definition id: ['_diffrn_orient_matrix_UB_23', '_diffrn_orient_matrix.UB[2][3]']
definition.id: _diffrn_orient_matrix.UB_23
definition.update: 2012-05-07
description.text: The set of data items which specify the elements of the matrix of the orientation of the crystal axes to the diffractometer goniometer.
name.category id: diffrn_orient_matrix
name.object id: UB_23
type.container: Single
type.contents: Real
type.purpose: Number
type.source: Recorded
units.code: none
subclass of: DIFFRN ORIENT MATRIX
subclass of: Number
subclass of: Real
subclass of: Recorded
subclass of: Single

diffrn orient matrix.UB 31
type: Class
pref label: _diffrn_orient_matrix.UB_31
alias.definition id: ['_diffrn_orient_matrix_UB_31', '_diffrn_orient_matrix.UB[3][1]']
definition.id: _diffrn_orient_matrix.UB_31
definition.update: 2012-05-07
description.text: The set of data items which specify the elements of the matrix of the orientation of the crystal axes to the diffractometer goniometer.
name.category id: diffrn_orient_matrix
name.object id: UB_31
type.container: Single
type.contents: Real
type.purpose: Number
type.source: Recorded
units.code: none
subclass of: DIFFRN ORIENT MATRIX
subclass of: Number
subclass of: Real
subclass of: Recorded
subclass of: Single

diffrn orient matrix.UB 32
type: Class
pref label: _diffrn_orient_matrix.UB_32
alias.definition id: ['_diffrn_orient_matrix_UB_32', '_diffrn_orient_matrix.UB[3][2]']
definition.id: _diffrn_orient_matrix.UB_32
definition.update: 2012-05-07
description.text: The set of data items which specify the elements of the matrix of the orientation of the crystal axes to the diffractometer goniometer.
name.category id: diffrn_orient_matrix
name.object id: UB_32
type.container: Single
type.contents: Real
type.purpose: Number
type.source: Recorded
units.code: none
subclass of: DIFFRN ORIENT MATRIX
subclass of: Number
subclass of: Real
subclass of: Recorded
subclass of: Single

diffrn orient matrix.UB 33
type: Class
pref label: _diffrn_orient_matrix.UB_33
alias.definition id: ['_diffrn_orient_matrix_UB_33', '_diffrn_orient_matrix.UB[3][3]']
definition.id: _diffrn_orient_matrix.UB_33
definition.update: 2012-05-07
description.text: The set of data items which specify the elements of the matrix of the orientation of the crystal axes to the diffractometer goniometer.
name.category id: diffrn_orient_matrix
name.object id: UB_33
type.container: Single
type.contents: Real
type.purpose: Number
type.source: Recorded
units.code: none
subclass of: DIFFRN ORIENT MATRIX
subclass of: Number
subclass of: Real
subclass of: Recorded
subclass of: Single

diffrn orient matrix.UBij
type: Class
pref label: _diffrn_orient_matrix.UBij
definition.id: _diffrn_orient_matrix.UBij
definition.update: 2021-03-01
description.text: The 3x3 matrix specifying the orientation of the crystal with respect to the diffractometer axes.
method.expression: With o as diffrn_orient_matrix _diffrn_orient_matrix.UBIJ = [[ o.ub_11, o.ub_12, o.ub_13 ], [ o.ub_21, o.ub_22, o.ub_23 ], [ o.ub_31, o.ub_32, o.ub_33 ]]
method.purpose: Evaluation
name.category id: diffrn_orient_matrix
name.object id: UBij
type.container: Matrix
type.contents: Real
type.dimension: [3,3]
type.purpose: Number
type.source: Derived
units.code: none
subclass of: DIFFRN ORIENT MATRIX
subclass of: Derived
subclass of: Matrix
subclass of: Number
subclass of: Real

diffrn orient matrix.type
type: Class
pref label: _diffrn_orient_matrix.type
alias.definition id: _diffrn_orient_matrix_type
definition.id: _diffrn_orient_matrix.type
definition.update: 2012-11-26
description.text: Description of orientation matrix and how it should be applied to define the orientation of the crystal with respect to the diffractometer axes.
name.category id: diffrn_orient_matrix
name.object id: type
type.container: Single
type.contents: Text
type.purpose: Describe
type.source: Recorded
subclass of: DIFFRN ORIENT MATRIX
subclass of: Describe
subclass of: Recorded
subclass of: Single
subclass of: Text

diffrn orient refln.angle chi
type: Class
pref label: _diffrn_orient_refln.angle_chi
alias.definition id: _diffrn_orient_refln_angle_chi
definition.id: _diffrn_orient_refln.angle_chi
definition.update: 2013-04-15
description.text: Diffractometer angle of a reflection measured at the centre of the diffraction peak and used to determine _diffrn_orient_matrix.UBIJ.
enumeration.range: -180.0:180.0
name.category id: diffrn_orient_refln
name.object id: angle_chi
type.container: Single
type.contents: Real
type.purpose: Measurand
type.source: Recorded
units.code: degrees
subclass of: DIFFRN ORIENT REFLN
subclass of: Measurand
subclass of: Real
subclass of: Recorded
subclass of: Single

diffrn orient refln.angle chi su
type: Class
pref label: _diffrn_orient_refln.angle_chi_su
definition.id: _diffrn_orient_refln.angle_chi_su
definition.update: 2023-07-01
description.text: Standard uncertainty of _diffrn_orient_refln.angle_chi.
name.category id: diffrn_orient_refln
name.linked item id: _diffrn_orient_refln.angle_chi
name.object id: angle_chi_su
type.container: Single
type.contents: Real
type.purpose: SU
type.source: Related
units.code: degrees
subclass of: DIFFRN ORIENT REFLN
subclass of: Real
subclass of: Related
subclass of: SU
subclass of: Single

diffrn orient refln.angle kappa
type: Class
pref label: _diffrn_orient_refln.angle_kappa
alias.definition id: _diffrn_orient_refln_angle_kappa
definition.id: _diffrn_orient_refln.angle_kappa
definition.update: 2013-04-15
description.text: Diffractometer angle of a reflection measured at the centre of the diffraction peak and used to determine _diffrn_orient_matrix.UBIJ.
enumeration.range: -180.0:180.0
name.category id: diffrn_orient_refln
name.object id: angle_kappa
type.container: Single
type.contents: Real
type.purpose: Measurand
type.source: Recorded
units.code: degrees
subclass of: DIFFRN ORIENT REFLN
subclass of: Measurand
subclass of: Real
subclass of: Recorded
subclass of: Single

diffrn orient refln.angle kappa su
type: Class
pref label: _diffrn_orient_refln.angle_kappa_su
definition.id: _diffrn_orient_refln.angle_kappa_su
definition.update: 2023-07-01
description.text: Standard uncertainty of _diffrn_orient_refln.angle_kappa.
name.category id: diffrn_orient_refln
name.linked item id: _diffrn_orient_refln.angle_kappa
name.object id: angle_kappa_su
type.container: Single
type.contents: Real
type.purpose: SU
type.source: Related
units.code: degrees
subclass of: DIFFRN ORIENT REFLN
subclass of: Real
subclass of: Related
subclass of: SU
subclass of: Single

diffrn orient refln.angle omega
type: Class
pref label: _diffrn_orient_refln.angle_omega
alias.definition id: _diffrn_orient_refln_angle_omega
definition.id: _diffrn_orient_refln.angle_omega
definition.update: 2013-04-15
description.text: Diffractometer angle of a reflection measured at the centre of the diffraction peak and used to determine _diffrn_orient_matrix.UBIJ.
enumeration.range: -180.0:180.0
name.category id: diffrn_orient_refln
name.object id: angle_omega
type.container: Single
type.contents: Real
type.purpose: Measurand
type.source: Recorded
units.code: degrees
subclass of: DIFFRN ORIENT REFLN
subclass of: Measurand
subclass of: Real
subclass of: Recorded
subclass of: Single

diffrn orient refln.angle omega su
type: Class
pref label: _diffrn_orient_refln.angle_omega_su
definition.id: _diffrn_orient_refln.angle_omega_su
definition.update: 2023-07-01
description.text: Standard uncertainty of _diffrn_orient_refln.angle_omega.
name.category id: diffrn_orient_refln
name.linked item id: _diffrn_orient_refln.angle_omega
name.object id: angle_omega_su
type.container: Single
type.contents: Real
type.purpose: SU
type.source: Related
units.code: degrees
subclass of: DIFFRN ORIENT REFLN
subclass of: Real
subclass of: Related
subclass of: SU
subclass of: Single

diffrn orient refln.angle phi
type: Class
pref label: _diffrn_orient_refln.angle_phi
alias.definition id: _diffrn_orient_refln_angle_phi
definition.id: _diffrn_orient_refln.angle_phi
definition.update: 2013-04-15
description.text: Diffractometer angle of a reflection measured at the centre of the diffraction peak and used to determine _diffrn_orient_matrix.UBIJ.
enumeration.range: -180.0:180.0
name.category id: diffrn_orient_refln
name.object id: angle_phi
type.container: Single
type.contents: Real
type.purpose: Measurand
type.source: Recorded
units.code: degrees
subclass of: DIFFRN ORIENT REFLN
subclass of: Measurand
subclass of: Real
subclass of: Recorded
subclass of: Single

diffrn orient refln.angle phi su
type: Class
pref label: _diffrn_orient_refln.angle_phi_su
definition.id: _diffrn_orient_refln.angle_phi_su
definition.update: 2023-07-01
description.text: Standard uncertainty of _diffrn_orient_refln.angle_phi.
name.category id: diffrn_orient_refln
name.linked item id: _diffrn_orient_refln.angle_phi
name.object id: angle_phi_su
type.container: Single
type.contents: Real
type.purpose: SU
type.source: Related
units.code: degrees
subclass of: DIFFRN ORIENT REFLN
subclass of: Real
subclass of: Related
subclass of: SU
subclass of: Single

diffrn orient refln.angle psi
type: Class
pref label: _diffrn_orient_refln.angle_psi
alias.definition id: _diffrn_orient_refln_angle_psi
definition.id: _diffrn_orient_refln.angle_psi
definition.update: 2013-04-15
description.text: Diffractometer angle of a reflection measured at the centre of the diffraction peak and used to determine _diffrn_orient_matrix.UBIJ.
enumeration.range: -180.0:180.0
name.category id: diffrn_orient_refln
name.object id: angle_psi
type.container: Single
type.contents: Real
type.purpose: Measurand
type.source: Recorded
units.code: degrees
subclass of: DIFFRN ORIENT REFLN
subclass of: Measurand
subclass of: Real
subclass of: Recorded
subclass of: Single

diffrn orient refln.angle psi su
type: Class
pref label: _diffrn_orient_refln.angle_psi_su
definition.id: _diffrn_orient_refln.angle_psi_su
definition.update: 2023-07-01
description.text: Standard uncertainty of _diffrn_orient_refln.angle_psi.
name.category id: diffrn_orient_refln
name.linked item id: _diffrn_orient_refln.angle_psi
name.object id: angle_psi_su
type.container: Single
type.contents: Real
type.purpose: SU
type.source: Related
units.code: degrees
subclass of: DIFFRN ORIENT REFLN
subclass of: Real
subclass of: Related
subclass of: SU
subclass of: Single

diffrn orient refln.angle theta
type: Class
pref label: _diffrn_orient_refln.angle_theta
alias.definition id: _diffrn_orient_refln_angle_theta
definition.id: _diffrn_orient_refln.angle_theta
definition.update: 2013-04-15
description.text: Diffractometer angle of a reflection measured at the centre of the diffraction peak and used to determine _diffrn_orient_matrix.UBIJ.
enumeration.range: -180.0:180.0
name.category id: diffrn_orient_refln
name.object id: angle_theta
type.container: Single
type.contents: Real
type.purpose: Measurand
type.source: Recorded
units.code: degrees
subclass of: DIFFRN ORIENT REFLN
subclass of: Measurand
subclass of: Real
subclass of: Recorded
subclass of: Single

diffrn orient refln.angle theta su
type: Class
pref label: _diffrn_orient_refln.angle_theta_su
definition.id: _diffrn_orient_refln.angle_theta_su
definition.update: 2023-07-01
description.text: Standard uncertainty of _diffrn_orient_refln.angle_theta.
name.category id: diffrn_orient_refln
name.linked item id: _diffrn_orient_refln.angle_theta
name.object id: angle_theta_su
type.container: Single
type.contents: Real
type.purpose: SU
type.source: Related
units.code: degrees
subclass of: DIFFRN ORIENT REFLN
subclass of: Real
subclass of: Related
subclass of: SU
subclass of: Single

diffrn orient refln.hkl
type: Class
pref label: _diffrn_orient_refln.hkl
definition.id: _diffrn_orient_refln.hkl
definition.update: 2021-03-01
description.text: Miller indices of a reflection used to define the orientation matrix.
method.expression: With a as diffrn_orient_refln _diffrn_orient_refln.hkl = [a.index_h, a.index_k, a.index_l]
method.purpose: Evaluation
name.category id: diffrn_orient_refln
name.object id: hkl
type.container: Matrix
type.contents: Integer
type.dimension: [3]
type.purpose: Number
type.source: Derived
units.code: none
subclass of: DIFFRN ORIENT REFLN
subclass of: Derived
subclass of: Integer
subclass of: Matrix
subclass of: Number

diffrn orient refln.index h
type: Class
pref label: _diffrn_orient_refln.index_h
alias.definition id: _diffrn_orient_refln_index_h
definition.id: _diffrn_orient_refln.index_h
definition.update: 2013-04-16
description.text: The index of a reciprocal space vector.
name.category id: diffrn_orient_refln
name.object id: index_h
type.container: Single
type.contents: Integer
type.purpose: Number
type.source: Recorded
units.code: none
subclass of: DIFFRN ORIENT REFLN
subclass of: Integer
subclass of: Number
subclass of: Recorded
subclass of: Single

diffrn orient refln.index k
type: Class
pref label: _diffrn_orient_refln.index_k
alias.definition id: _diffrn_orient_refln_index_k
definition.id: _diffrn_orient_refln.index_k
definition.update: 2013-04-16
description.text: The index of a reciprocal space vector.
name.category id: diffrn_orient_refln
name.object id: index_k
type.container: Single
type.contents: Integer
type.purpose: Number
type.source: Recorded
units.code: none
subclass of: DIFFRN ORIENT REFLN
subclass of: Integer
subclass of: Number
subclass of: Recorded
subclass of: Single

diffrn orient refln.index l
type: Class
pref label: _diffrn_orient_refln.index_l
alias.definition id: _diffrn_orient_refln_index_l
definition.id: _diffrn_orient_refln.index_l
definition.update: 2013-04-16
description.text: The index of a reciprocal space vector.
name.category id: diffrn_orient_refln
name.object id: index_l
type.container: Single
type.contents: Integer
type.purpose: Number
type.source: Recorded
units.code: none
subclass of: DIFFRN ORIENT REFLN
subclass of: Integer
subclass of: Number
subclass of: Recorded
subclass of: Single

diffrn radiation.collimation
type: Class
pref label: _diffrn_radiation.collimation
alias.definition id: _diffrn_radiation_collimation
definition.id: _diffrn_radiation.collimation
definition.update: 2012-11-26
description.text: Description of the collimation or focusing applied to the radiation.
description example.case: ['0.3 mm double-pinhole', '0.5 mm', 'focusing mirrors']
name.category id: diffrn_radiation
name.object id: collimation
type.container: Single
type.contents: Text
type.purpose: Describe
type.source: Recorded
subclass of: DIFFRN RADIATION
subclass of: Describe
subclass of: Recorded
subclass of: Single
subclass of: Text

diffrn radiation.filter edge
type: Class
pref label: _diffrn_radiation.filter_edge
alias.definition id: _diffrn_radiation_filter_edge
definition.id: _diffrn_radiation.filter_edge
definition.update: 2012-11-26
description.text: Absorption edge of the radiation filter used.
enumeration.range: 0.0:
name.category id: diffrn_radiation
name.object id: filter_edge
type.container: Single
type.contents: Real
type.purpose: Number
type.source: Assigned
units.code: angstroms
subclass of: DIFFRN RADIATION
subclass of: Assigned
subclass of: Number
subclass of: Real
subclass of: Single

diffrn radiation.inhomogeneity
type: Class
pref label: _diffrn_radiation.inhomogeneity
alias.definition id: _diffrn_radiation_inhomogeneity
definition.id: _diffrn_radiation.inhomogeneity
definition.update: 2012-11-26
description.text: Half-width of the incident beam perpendicular to the diffraction plane.
enumeration.range: 0.0:
name.category id: diffrn_radiation
name.object id: inhomogeneity
type.container: Single
type.contents: Real
type.purpose: Number
type.source: Recorded
units.code: millimetres
subclass of: DIFFRN RADIATION
subclass of: Number
subclass of: Real
subclass of: Recorded
subclass of: Single

diffrn radiation.monochromator
type: Class
pref label: _diffrn_radiation.monochromator
alias.definition id: _diffrn_radiation_monochromator
definition.id: _diffrn_radiation.monochromator
definition.update: 2012-11-26
description.text: Description of the method used to obtain monochromatic radiation. If a monochromator crystal is used the material and the indices of the Bragg reflection are specified.
description example.case: ['Zr filter', 'Ge 220', 'none', 'equatorial mounted graphite']
name.category id: diffrn_radiation
name.object id: monochromator
type.container: Single
type.contents: Text
type.purpose: Describe
type.source: Recorded
subclass of: DIFFRN RADIATION
subclass of: Describe
subclass of: Recorded
subclass of: Single
subclass of: Text

diffrn radiation.polarisn norm
type: Class
pref label: _diffrn_radiation.polarisn_norm
alias.definition id: _diffrn_radiation_polarisn_norm
definition.id: _diffrn_radiation.polarisn_norm
definition.update: 2012-11-26
description.text: The angle, as viewed from the specimen, between the perpendicular component of the polarisation and the diffraction plane.
enumeration.range: -180.0:180.0
name.category id: diffrn_radiation
name.object id: polarisn_norm
type.container: Single
type.contents: Real
type.purpose: Number
type.source: Assigned
units.code: degrees
subclass of: DIFFRN RADIATION
subclass of: Assigned
subclass of: Number
subclass of: Real
subclass of: Single

diffrn radiation.polarisn ratio
type: Class
pref label: _diffrn_radiation.polarisn_ratio
alias.definition id: _diffrn_radiation_polarisn_ratio
definition.id: _diffrn_radiation.polarisn_ratio
definition.update: 2012-11-26
description.text: Polarisation ratio of the diffraction beam incident on the crystal. It is the ratio of the perpendicularly polarised to the parallel polarised component of the radiation. The perpendicular component forms an angle of _diffrn_radiation.polarisn_norm to the normal to the diffraction plane of the sample (i.e. the plane containing the incident and reflected beams).
enumeration.range: 0.0:
name.category id: diffrn_radiation
name.object id: polarisn_ratio
type.container: Single
type.contents: Real
type.purpose: Number
type.source: Assigned
units.code: none
subclass of: DIFFRN RADIATION
subclass of: Assigned
subclass of: Number
subclass of: Real
subclass of: Single

diffrn radiation.probe
type: Class
pref label: _diffrn_radiation.probe
alias.definition id: _diffrn_radiation_probe
definition.id: _diffrn_radiation.probe
definition.update: 2012-11-26
description.text: Enumerated code for the nature of radiation used (i.e. name of subatomic particle or region of the electromagnetic spectrum).
enumeration set.state: ['x-ray', 'neutron', 'electron', 'gamma']
name.category id: diffrn_radiation
name.object id: probe
type.container: Single
type.contents: Text
type.purpose: State
type.source: Assigned
subclass of: DIFFRN RADIATION
subclass of: Assigned
subclass of: Single
subclass of: State
subclass of: Text

diffrn radiation.type
type: Class
pref label: _diffrn_radiation.type
alias.definition id: _diffrn_radiation_type
definition.id: _diffrn_radiation.type
definition.update: 2022-10-04
definition replaced.by: _diffrn_radiation_wavelength.type
definition replaced.id: 1
description.text: DEPRECATED. Use _diffrn_radiation_wavelength.type. Details of the radiation source or energy spectrum.
description example.case: ['Mo Kα', 'Cu Kα', 'Cu Kα~1~', 'Cu K-L~2,3~', 'white-beam']
name.category id: diffrn_radiation
name.object id: type
type.container: Single
type.contents: Text
type.purpose: Describe
type.source: Recorded
subclass of: DIFFRN RADIATION
subclass of: Describe
subclass of: Recorded
subclass of: Single
subclass of: Text

diffrn radiation.xray symbol
type: Class
pref label: _diffrn_radiation.xray_symbol
alias.definition id: _diffrn_radiation_xray_symbol
definition.id: _diffrn_radiation.xray_symbol
definition.update: 2022-10-04
definition replaced.by: _diffrn_radiation_wavelength.xray_symbol
definition replaced.id: 1
description.text: DEPRECATED. Use _diffrn_radiation_wavelength.xray_symbol. IUPAC symbol for the X-ray wavelength for probe radiation.
enumeration set.detail: ['Kα~1~ in older Siegbahn notation.', 'Kα~2~ in older Siegbahn notation.', 'Kβ~1~ in older Siegbahn notation.', 'Use where K-L~3~ and K-L~2~ are not resolved.']
enumeration set.state: ['K-L~3~', 'K-L~2~', 'K-M~3~', 'K-L~2,3~']
name.category id: diffrn_radiation
name.object id: xray_symbol
type.container: Single
type.contents: Text
type.purpose: State
type.source: Assigned
subclass of: DIFFRN RADIATION
subclass of: Assigned
subclass of: Single
subclass of: State
subclass of: Text

diffrn radiation wavelength.details
type: Class
pref label: _diffrn_radiation_wavelength.details
alias.definition id: ['_diffrn_radiation_wavelength_details', '_diffrn_radiation.wavelength_details']
definition.id: _diffrn_radiation_wavelength.details
definition.update: 2012-11-26
description.text: Information about the determination of the radiation diffrn_radiation_wavelength that is not conveyed completely by an enumerated value of _diffrn_radiation_wavelength.determination.
name.category id: diffrn_radiation_wavelength
name.object id: details
type.container: Single
type.contents: Text
type.purpose: Describe
type.source: Recorded
subclass of: DIFFRN RADIATION WAVELENGTH
subclass of: Describe
subclass of: Recorded
subclass of: Single
subclass of: Text

diffrn radiation wavelength.determination
type: Class
pref label: _diffrn_radiation_wavelength.determination
alias.definition id: ['_diffrn_radiation_wavelength_determination', '_diffrn_radiation.wavelength_determination']
definition.id: _diffrn_radiation_wavelength.determination
definition.update: 2023-01-13
description.text: Method by which the radiation wavelength was determined.
enumeration set.detail: ['Fundamental property of matter, e.g. MoKα.', 'Estimated, e.g. from monochromator angle or time of flight.', 'Refined using a standard crystal with known cell parameters.']
enumeration set.state: ['fundamental', 'estimated', 'refined']
name.category id: diffrn_radiation_wavelength
name.object id: determination
type.container: Single
type.contents: Text
type.purpose: State
type.source: Assigned
subclass of: DIFFRN RADIATION WAVELENGTH
subclass of: Assigned
subclass of: Single
subclass of: State
subclass of: Text

diffrn radiation wavelength.id
type: Class
pref label: _diffrn_radiation_wavelength.id
alias.definition id: ['_diffrn_radiation_wavelength_id', '_diffrn_radiation.wavelength_id']
definition.id: _diffrn_radiation_wavelength.id
definition.update: 2023-04-04
description.text: Code identifying the radiation used in the diffraction measurements. This is linked to _diffrn_refln.wavelength_id and _refln.wavelength_id
description example.case: x2
name.category id: diffrn_radiation_wavelength
name.object id: id
type.container: Single
type.contents: Word
type.purpose: Key
type.source: Assigned
subclass of: DIFFRN RADIATION WAVELENGTH
subclass of: Assigned
subclass of: Key
subclass of: Single
subclass of: Word

diffrn radiation wavelength.type
type: Class
pref label: _diffrn_radiation_wavelength.type
definition.id: _diffrn_radiation_wavelength.type
definition.update: 2022-10-04
description.text: Details of the radiation source or energy spectrum.
description example.case: ['Mo Kα', 'Cu Kα', 'Cu Kα~1~', 'Cu K-L~2,3~', 'white-beam']
name.category id: diffrn_radiation_wavelength
name.object id: type
type.container: Single
type.contents: Text
type.purpose: Describe
type.source: Recorded
subclass of: DIFFRN RADIATION WAVELENGTH
subclass of: Describe
subclass of: Recorded
subclass of: Single
subclass of: Text

diffrn radiation wavelength.value
type: Class
pref label: _diffrn_radiation_wavelength.value
alias.definition id: ['_diffrn_radiation_wavelength', '_diffrn_radiation_wavelength.wavelength']
definition.id: _diffrn_radiation_wavelength.value
definition.update: 2012-11-26
description.text: Wavelength of radiation used in diffraction measurements.
enumeration.range: 0.0:
name.category id: diffrn_radiation_wavelength
name.object id: value
type.container: Single
type.contents: Real
type.purpose: Measurand
type.source: Assigned
units.code: angstroms
subclass of: DIFFRN RADIATION WAVELENGTH
subclass of: Assigned
subclass of: Measurand
subclass of: Real
subclass of: Single

diffrn radiation wavelength.value su
type: Class
pref label: _diffrn_radiation_wavelength.value_su
alias.definition id: ['_diffrn_radiation_wavelength_su', '_diffrn_radiation_wavelength.wavelength_su']
definition.id: _diffrn_radiation_wavelength.value_su
definition.update: 2021-08-03
description.text: Standard uncertainty of the wavelength of radiation used in diffraction measurements.
name.category id: diffrn_radiation_wavelength
name.linked item id: _diffrn_radiation_wavelength.value
name.object id: value_su
type.container: Single
type.contents: Real
type.purpose: SU
type.source: Related
units.code: angstroms
subclass of: DIFFRN RADIATION WAVELENGTH
subclass of: Real
subclass of: Related
subclass of: SU
subclass of: Single

diffrn radiation wavelength.wt
type: Class
pref label: _diffrn_radiation_wavelength.wt
alias.definition id: _diffrn_radiation_wavelength_wt
definition.id: _diffrn_radiation_wavelength.wt
definition.update: 2012-11-26
description.text: Relative intensity of a radiation used in the diffraction measurements.
enumeration.range: 0.0:1.0
name.category id: diffrn_radiation_wavelength
name.object id: wt
type.container: Single
type.contents: Real
type.purpose: Number
type.source: Assigned
units.code: none
subclass of: DIFFRN RADIATION WAVELENGTH
subclass of: Assigned
subclass of: Number
subclass of: Real
subclass of: Single

diffrn radiation wavelength.xray symbol
type: Class
pref label: _diffrn_radiation_wavelength.xray_symbol
definition.id: _diffrn_radiation_wavelength.xray_symbol
definition.update: 2022-10-04
description.text: IUPAC symbol for the X-ray wavelength for probe radiation.
enumeration set.detail: ['Kα~1~ in older Siegbahn notation.', 'Kα~2~ in older Siegbahn notation.', 'Kβ~1~ in older Siegbahn notation.', 'Use where K-L~3~ and K-L~2~ are not resolved.']
enumeration set.state: ['K-L~3~', 'K-L~2~', 'K-M~3~', 'K-L~2,3~']
name.category id: diffrn_radiation_wavelength
name.object id: xray_symbol
type.container: Single
type.contents: Text
type.purpose: State
type.source: Assigned
subclass of: DIFFRN RADIATION WAVELENGTH
subclass of: Assigned
subclass of: Single
subclass of: State
subclass of: Text

diffrn refln.angle chi
type: Class
pref label: _diffrn_refln.angle_chi
alias.definition id: _diffrn_refln_angle_chi
definition.id: _diffrn_refln.angle_chi
definition.update: 2013-04-15
description.text: Diffractometer angle at which the intensity is measured. This was calculated from the specified orientation matrix and the original measured cell dimensions before any subsequent transformations.
enumeration.range: -180.0:180.0
name.category id: diffrn_refln
name.object id: angle_chi
type.container: Single
type.contents: Real
type.purpose: Number
type.source: Derived
units.code: degrees
subclass of: DIFFRN REFLN
subclass of: Derived
subclass of: Number
subclass of: Real
subclass of: Single

diffrn refln.angle kappa
type: Class
pref label: _diffrn_refln.angle_kappa
alias.definition id: _diffrn_refln_angle_kappa
definition.id: _diffrn_refln.angle_kappa
definition.update: 2013-04-15
description.text: Diffractometer angle at which the intensity is measured. This was calculated from the specified orientation matrix and the original measured cell dimensions before any subsequent transformations.
enumeration.range: -180.0:180.0
name.category id: diffrn_refln
name.object id: angle_kappa
type.container: Single
type.contents: Real
type.purpose: Number
type.source: Derived
units.code: degrees
subclass of: DIFFRN REFLN
subclass of: Derived
subclass of: Number
subclass of: Real
subclass of: Single

diffrn refln.angle omega
type: Class
pref label: _diffrn_refln.angle_omega
alias.definition id: _diffrn_refln_angle_omega
definition.id: _diffrn_refln.angle_omega
definition.update: 2013-04-15
description.text: Diffractometer angle at which the intensity is measured. This was calculated from the specified orientation matrix and the original measured cell dimensions before any subsequent transformations.
enumeration.range: -180.0:180.0
name.category id: diffrn_refln
name.object id: angle_omega
type.container: Single
type.contents: Real
type.purpose: Number
type.source: Derived
units.code: degrees
subclass of: DIFFRN REFLN
subclass of: Derived
subclass of: Number
subclass of: Real
subclass of: Single

diffrn refln.angle phi
type: Class
pref label: _diffrn_refln.angle_phi
alias.definition id: _diffrn_refln_angle_phi
definition.id: _diffrn_refln.angle_phi
definition.update: 2013-04-15
description.text: Diffractometer angle at which the intensity is measured. This was calculated from the specified orientation matrix and the original measured cell dimensions before any subsequent transformations.
enumeration.range: -180.0:180.0
name.category id: diffrn_refln
name.object id: angle_phi
type.container: Single
type.contents: Real
type.purpose: Number
type.source: Derived
units.code: degrees
subclass of: DIFFRN REFLN
subclass of: Derived
subclass of: Number
subclass of: Real
subclass of: Single

diffrn refln.angle psi
type: Class
pref label: _diffrn_refln.angle_psi
alias.definition id: _diffrn_refln_angle_psi
definition.id: _diffrn_refln.angle_psi
definition.update: 2013-04-15
description.text: Diffractometer angle at which the intensity is measured. This was calculated from the specified orientation matrix and the original measured cell dimensions before any subsequent transformations.
enumeration.range: -180.0:180.0
name.category id: diffrn_refln
name.object id: angle_psi
type.container: Single
type.contents: Real
type.purpose: Number
type.source: Derived
units.code: degrees
subclass of: DIFFRN REFLN
subclass of: Derived
subclass of: Number
subclass of: Real
subclass of: Single

diffrn refln.angle theta
type: Class
pref label: _diffrn_refln.angle_theta
alias.definition id: _diffrn_refln_angle_theta
definition.id: _diffrn_refln.angle_theta
definition.update: 2013-04-15
description.text: Diffractometer angle at which the intensity is measured. This was calculated from the specified orientation matrix and the original measured cell dimensions before any subsequent transformations.
enumeration.range: -180.0:180.0
name.category id: diffrn_refln
name.object id: angle_theta
type.container: Single
type.contents: Real
type.purpose: Number
type.source: Derived
units.code: degrees
subclass of: DIFFRN REFLN
subclass of: Derived
subclass of: Number
subclass of: Real
subclass of: Single

diffrn refln.attenuator code
type: Class
pref label: _diffrn_refln.attenuator_code
alias.definition id: _diffrn_refln_attenuator_code
definition.id: _diffrn_refln.attenuator_code
definition.update: 2021-10-27
description.text: Code identifying any attenuator setting for this reflection.
name.category id: diffrn_refln
name.linked item id: _diffrn_attenuator.code
name.object id: attenuator_code
type.container: Single
type.contents: Word
type.purpose: Link
type.source: Related
subclass of: DIFFRN REFLN
subclass of: Link
subclass of: Related
subclass of: Single
subclass of: Word

diffrn refln.class code
type: Class
pref label: _diffrn_refln.class_code
alias.definition id: _diffrn_refln_class_code
definition.id: _diffrn_refln.class_code
definition.update: 2021-10-27
description.text: Code for reflection class, if assigned. e.g. modulated structures
name.category id: diffrn_refln
name.linked item id: _diffrn_reflns_class.code
name.object id: class_code
type.container: Single
type.contents: Word
type.purpose: Link
type.source: Related
subclass of: DIFFRN REFLN
subclass of: Link
subclass of: Related
subclass of: Single
subclass of: Word

diffrn refln.counts bg 1
type: Class
pref label: _diffrn_refln.counts_bg_1
alias.definition id: _diffrn_refln_counts_bg_1
definition.id: _diffrn_refln.counts_bg_1
definition.update: 2022-11-22
description.text: The measured background scattering on one side of a diffraction peak when measuring using a point detector. Note that counts-per-second values should be converted to total counts. Standard uncertainties should not be quoted for these values. If the standard uncertainties differ from the square root of the number of counts, _diffrn_refln.intensity_* should be used.
enumeration.range: 0:
name.category id: diffrn_refln
name.object id: counts_bg_1
type.container: Single
type.contents: Integer
type.purpose: Number
type.source: Recorded
units.code: counts
subclass of: DIFFRN REFLN
subclass of: Integer
subclass of: Number
subclass of: Recorded
subclass of: Single

diffrn refln.counts bg 2
type: Class
pref label: _diffrn_refln.counts_bg_2
alias.definition id: _diffrn_refln_counts_bg_2
definition.id: _diffrn_refln.counts_bg_2
definition.update: 2022-11-22
description.text: The measured background counts on the other side of the peak to the measurement of _diffrn_refln.counts_bg_1 when measuring using a point detector. Note that counts-per-second values should be converted to total counts. Standard uncertainties should not be quoted for these values. If the standard uncertainties differ from the square root of the number of counts, _diffrn_refln.intensity_* should be used.
enumeration.range: 0:
name.category id: diffrn_refln
name.object id: counts_bg_2
type.container: Single
type.contents: Integer
type.purpose: Number
type.source: Recorded
units.code: counts
subclass of: DIFFRN REFLN
subclass of: Integer
subclass of: Number
subclass of: Recorded
subclass of: Single

diffrn refln.counts net
type: Class
pref label: _diffrn_refln.counts_net
alias.definition id: _diffrn_refln_counts_net
definition.id: _diffrn_refln.counts_net
definition.update: 2022-12-12
description.text: Counts measured in the reflection peak after background subtraction. If background and peak counts were collected for different times, the background counts must be scaled to the peak counts prior to subtraction. Note that counts-per-second values should be converted to total counts. The value for this data item must be derived from count values. If not, _diffrn_refln.intensity_* should be used.
name.category id: diffrn_refln
name.object id: counts_net
type.container: Single
type.contents: Real
type.purpose: Measurand
type.source: Derived
units.code: counts
subclass of: DIFFRN REFLN
subclass of: Derived
subclass of: Measurand
subclass of: Real
subclass of: Single

diffrn refln.counts net su
type: Class
pref label: _diffrn_refln.counts_net_su
definition.id: _diffrn_refln.counts_net_su
definition.update: 2023-07-01
description.text: Standard uncertainty of _diffrn_refln.counts_net.
name.category id: diffrn_refln
name.linked item id: _diffrn_refln.counts_net
name.object id: counts_net_su
type.container: Single
type.contents: Real
type.purpose: SU
type.source: Related
units.code: counts
subclass of: DIFFRN REFLN
subclass of: Real
subclass of: Related
subclass of: SU
subclass of: Single

diffrn refln.counts peak
type: Class
pref label: _diffrn_refln.counts_peak
alias.definition id: _diffrn_refln_counts_peak
definition.id: _diffrn_refln.counts_peak
definition.update: 2022-11-22
description.text: Counts measured in the reflection peak before background subtraction. That is, the region of interest consists of only the diffraction peak. Note that counts-per-second values should be converted to total counts. Standard uncertainties should not be quoted for these values. If the standard uncertainties differ from the square root of the number of counts, _diffrn_refln.intensity_* should be used.
enumeration.range: 0:
name.category id: diffrn_refln
name.object id: counts_peak
type.container: Single
type.contents: Integer
type.purpose: Number
type.source: Recorded
units.code: counts
subclass of: DIFFRN REFLN
subclass of: Integer
subclass of: Number
subclass of: Recorded
subclass of: Single

diffrn refln.counts total
type: Class
pref label: _diffrn_refln.counts_total
alias.definition id: _diffrn_refln_counts_total
definition.id: _diffrn_refln.counts_total
definition.update: 2022-11-22
description.text: Counts measured in the total reflection including background and peak regions. That is, the region of interest consists of the diffraction peak and an area of background immediately surrounding the peak of interest. Note that counts-per-second values should be converted to total counts. Standard uncertainties should not be quoted for these values. If the standard uncertainties differ from the square root of the number of counts, _diffrn_refln.intensity_* should be used.
enumeration.range: 0:
name.category id: diffrn_refln
name.object id: counts_total
type.container: Single
type.contents: Integer
type.purpose: Number
type.source: Recorded
units.code: counts
subclass of: DIFFRN REFLN
subclass of: Integer
subclass of: Number
subclass of: Recorded
subclass of: Single

diffrn refln.detect slit horiz
type: Class
pref label: _diffrn_refln.detect_slit_horiz
alias.definition id: _diffrn_refln_detect_slit_horiz
definition.id: _diffrn_refln.detect_slit_horiz
definition.update: 2012-11-26
description.text: Total slit aperture angle in the diffraction plane.
enumeration.range: 0.0:90.0
name.category id: diffrn_refln
name.object id: detect_slit_horiz
type.container: Single
type.contents: Real
type.purpose: Number
type.source: Recorded
units.code: degrees
subclass of: DIFFRN REFLN
subclass of: Number
subclass of: Real
subclass of: Recorded
subclass of: Single

diffrn refln.detect slit vert
type: Class
pref label: _diffrn_refln.detect_slit_vert
alias.definition id: _diffrn_refln_detect_slit_vert
definition.id: _diffrn_refln.detect_slit_vert
definition.update: 2012-11-26
description.text: Total slit aperture angle perpendicular to the diffraction plane.
enumeration.range: 0.0:90.0
name.category id: diffrn_refln
name.object id: detect_slit_vert
type.container: Single
type.contents: Real
type.purpose: Number
type.source: Recorded
units.code: degrees
subclass of: DIFFRN REFLN
subclass of: Number
subclass of: Real
subclass of: Recorded
subclass of: Single

diffrn refln.elapsed time
type: Class
pref label: _diffrn_refln.elapsed_time
alias.definition id: _diffrn_refln_elapsed_time
definition.id: _diffrn_refln.elapsed_time
definition.update: 2012-11-26
description.text: Elapsed time from the start to the end of the intensity measurement.
enumeration.range: 0.0:
name.category id: diffrn_refln
name.object id: elapsed_time
type.container: Single
type.contents: Real
type.purpose: Number
type.source: Recorded
units.code: minutes
subclass of: DIFFRN REFLN
subclass of: Number
subclass of: Real
subclass of: Recorded
subclass of: Single

diffrn refln.hkl
type: Class
pref label: _diffrn_refln.hkl
definition.id: _diffrn_refln.hkl
definition.update: 2021-03-01
description.text: Miller indices of a measured reflection. These need not match the _refln.hkl values if a transformation of the original measured cell has taken place.
method.expression: With a as diffrn_refln _diffrn_refln.hkl = [a.index_h, a.index_h, a.index_l]
method.purpose: Evaluation
name.category id: diffrn_refln
name.object id: hkl
type.container: Matrix
type.contents: Integer
type.dimension: [3]
type.purpose: Number
type.source: Derived
units.code: none
subclass of: DIFFRN REFLN
subclass of: Derived
subclass of: Integer
subclass of: Matrix
subclass of: Number

diffrn refln.index h
type: Class
pref label: _diffrn_refln.index_h
alias.definition id: _diffrn_refln_index_h
definition.id: _diffrn_refln.index_h
definition.update: 2013-04-16
description.text: The index of a reciprocal space vector.
name.category id: diffrn_refln
name.object id: index_h
type.container: Single
type.contents: Integer
type.purpose: Number
type.source: Recorded
units.code: none
subclass of: DIFFRN REFLN
subclass of: Integer
subclass of: Number
subclass of: Recorded
subclass of: Single

diffrn refln.index k
type: Class
pref label: _diffrn_refln.index_k
alias.definition id: _diffrn_refln_index_k
definition.id: _diffrn_refln.index_k
definition.update: 2013-04-16
description.text: The index of a reciprocal space vector.
name.category id: diffrn_refln
name.object id: index_k
type.container: Single
type.contents: Integer
type.purpose: Number
type.source: Recorded
units.code: none
subclass of: DIFFRN REFLN
subclass of: Integer
subclass of: Number
subclass of: Recorded
subclass of: Single

diffrn refln.index l
type: Class
pref label: _diffrn_refln.index_l
alias.definition id: _diffrn_refln_index_l
definition.id: _diffrn_refln.index_l
definition.update: 2013-04-16
description.text: The index of a reciprocal space vector.
name.category id: diffrn_refln
name.object id: index_l
type.container: Single
type.contents: Integer
type.purpose: Number
type.source: Recorded
units.code: none
subclass of: DIFFRN REFLN
subclass of: Integer
subclass of: Number
subclass of: Recorded
subclass of: Single

diffrn refln.intensity bg 1
type: Class
pref label: _diffrn_refln.intensity_bg_1
definition.id: _diffrn_refln.intensity_bg_1
definition.update: 2022-11-22
description.text: The measured background intensity on one side of a diffraction peak when measuring using a point detector. Use these entries for measurements where intensity values are not counts (use _diffrn_refln.counts_* for event-counting measurements where the standard uncertainty is estimated as the square root of the number of counts).
name.category id: diffrn_refln
name.object id: intensity_bg_1
type.container: Single
type.contents: Real
type.purpose: Measurand
type.source: Recorded
units.code: none
subclass of: DIFFRN REFLN
subclass of: Measurand
subclass of: Real
subclass of: Recorded
subclass of: Single

diffrn refln.intensity bg 1 su
type: Class
pref label: _diffrn_refln.intensity_bg_1_su
definition.id: _diffrn_refln.intensity_bg_1_su
definition.update: 2023-07-01
description.text: Standard uncertainty of _diffrn_refln.intensity_bg_1.
name.category id: diffrn_refln
name.linked item id: _diffrn_refln.intensity_bg_1
name.object id: intensity_bg_1_su
type.container: Single
type.contents: Real
type.purpose: SU
type.source: Related
units.code: none
subclass of: DIFFRN REFLN
subclass of: Real
subclass of: Related
subclass of: SU
subclass of: Single

diffrn refln.intensity bg 2
type: Class
pref label: _diffrn_refln.intensity_bg_2
definition.id: _diffrn_refln.intensity_bg_2
definition.update: 2022-11-22
description.text: The measured background counts on the other side of the peak to the measurement of _diffrn_refln.intensity_bg_1 when measuring using a point detector. Use these entries for measurements where intensity values are not counts (use _diffrn_refln.counts_* for event-counting measurements where the standard uncertainty is estimated as the square root of the number of counts).
name.category id: diffrn_refln
name.object id: intensity_bg_2
type.container: Single
type.contents: Real
type.purpose: Measurand
type.source: Recorded
units.code: none
subclass of: DIFFRN REFLN
subclass of: Measurand
subclass of: Real
subclass of: Recorded
subclass of: Single

diffrn refln.intensity bg 2 su
type: Class
pref label: _diffrn_refln.intensity_bg_2_su
definition.id: _diffrn_refln.intensity_bg_2_su
definition.update: 2023-07-01
description.text: Standard uncertainty of _diffrn_refln.intensity_bg_2.
name.category id: diffrn_refln
name.linked item id: _diffrn_refln.intensity_bg_2
name.object id: intensity_bg_2_su
type.container: Single
type.contents: Real
type.purpose: SU
type.source: Related
units.code: none
subclass of: DIFFRN REFLN
subclass of: Real
subclass of: Related
subclass of: SU
subclass of: Single

diffrn refln.intensity net
type: Class
pref label: _diffrn_refln.intensity_net
alias.definition id: _diffrn_refln_intensity_net
definition.id: _diffrn_refln.intensity_net
definition.update: 2022-11-22
description.text: Net intensity in the reflection peak calculated from the diffraction counts after the attenuator and standard scales have been applied.
name.category id: diffrn_refln
name.object id: intensity_net
type.container: Single
type.contents: Real
type.purpose: Measurand
type.source: Derived
units.code: none
subclass of: DIFFRN REFLN
subclass of: Derived
subclass of: Measurand
subclass of: Real
subclass of: Single

diffrn refln.intensity net su
type: Class
pref label: _diffrn_refln.intensity_net_su
alias.definition id: ['_diffrn_refln_intensity_u', '_diffrn_refln_intensity_sigma', '_diffrn_refln.intensity_sigma', '_diffrn_refln.intensity_u']
definition.id: _diffrn_refln.intensity_net_su
definition.update: 2023-07-01
description.text: Standard uncertainty of _diffrn_refln.intensity_net.
name.category id: diffrn_refln
name.linked item id: _diffrn_refln.intensity_net
name.object id: intensity_net_su
type.container: Single
type.contents: Real
type.purpose: SU
type.source: Related
units.code: none
subclass of: DIFFRN REFLN
subclass of: Real
subclass of: Related
subclass of: SU
subclass of: Single

diffrn refln.intensity peak
type: Class
pref label: _diffrn_refln.intensity_peak
definition.id: _diffrn_refln.intensity_peak
definition.update: 2022-11-22
description.text: Intensity measured in the reflection peak before background subtraction. That is, the region of interest consists of only the diffraction peak. Use these entries for measurements where intensity values are not counts (use _diffrn_refln.counts_* for event-counting measurements where the standard uncertainty is estimated as the square root of the number of counts).
name.category id: diffrn_refln
name.object id: intensity_peak
type.container: Single
type.contents: Real
type.purpose: Measurand
type.source: Recorded
units.code: none
subclass of: DIFFRN REFLN
subclass of: Measurand
subclass of: Real
subclass of: Recorded
subclass of: Single

diffrn refln.intensity peak su
type: Class
pref label: _diffrn_refln.intensity_peak_su
definition.id: _diffrn_refln.intensity_peak_su
definition.update: 2023-07-01
description.text: Standard uncertainty of _diffrn_refln.intensity_peak.
name.category id: diffrn_refln
name.linked item id: _diffrn_refln.intensity_peak
name.object id: intensity_peak_su
type.container: Single
type.contents: Real
type.purpose: SU
type.source: Related
units.code: none
subclass of: DIFFRN REFLN
subclass of: Real
subclass of: Related
subclass of: SU
subclass of: Single

diffrn refln.intensity total
type: Class
pref label: _diffrn_refln.intensity_total
definition.id: _diffrn_refln.intensity_total
definition.update: 2022-11-22
description.text: Intensity measured in the total reflection including background and peak regions. That is, the region of interest consists of the diffraction peak and an area of background immediately surrounding the peak of interest. Use these entries for measurements where intensity values are not counts (use _diffrn_refln.counts_* for event-counting measurements where the standard uncertainty is estimated as the square root of the number of counts).
name.category id: diffrn_refln
name.object id: intensity_total
type.container: Single
type.contents: Real
type.purpose: Measurand
type.source: Recorded
units.code: none
subclass of: DIFFRN REFLN
subclass of: Measurand
subclass of: Real
subclass of: Recorded
subclass of: Single

diffrn refln.intensity total su
type: Class
pref label: _diffrn_refln.intensity_total_su
definition.id: _diffrn_refln.intensity_total_su
definition.update: 2023-07-01
description.text: Standard uncertainty of _diffrn_refln.intensity_total.
name.category id: diffrn_refln
name.linked item id: _diffrn_refln.intensity_total
name.object id: intensity_total_su
type.container: Single
type.contents: Real
type.purpose: SU
type.source: Related
units.code: none
subclass of: DIFFRN REFLN
subclass of: Real
subclass of: Related
subclass of: SU
subclass of: Single

diffrn refln.scale group code
type: Class
pref label: _diffrn_refln.scale_group_code
alias.definition id: _diffrn_refln_scale_group_code
definition.id: _diffrn_refln.scale_group_code
definition.update: 2021-10-27
description.text: Code identifying the scale applying to this reflection.
name.category id: diffrn_refln
name.linked item id: _diffrn_scale_group.code
name.object id: scale_group_code
type.container: Single
type.contents: Word
type.purpose: Link
type.source: Related
subclass of: DIFFRN REFLN
subclass of: Link
subclass of: Related
subclass of: Single
subclass of: Word

diffrn refln.scan mode
type: Class
pref label: _diffrn_refln.scan_mode
alias.definition id: _diffrn_refln_scan_mode
definition.id: _diffrn_refln.scan_mode
definition.update: 2023-01-13
description.text: Code identifying the mode of scanning with a diffractometer. See also _diffrn_refln.scan_width and _diffrn_refln.scan_mode_backgd.
enumeration set.detail: ['ω-scan.', 'ω/2θ-scan.', 'Q-scans (arbitrary reciprocal directions).']
enumeration set.state: ['om', 'ot', 'q']
name.category id: diffrn_refln
name.object id: scan_mode
type.container: Single
type.contents: Text
type.purpose: State
type.source: Assigned
subclass of: DIFFRN REFLN
subclass of: Assigned
subclass of: Single
subclass of: State
subclass of: Text

diffrn refln.scan mode backgd
type: Class
pref label: _diffrn_refln.scan_mode_backgd
alias.definition id: _diffrn_refln_scan_mode_backgd
definition.id: _diffrn_refln.scan_mode_backgd
definition.update: 2012-11-26
description.text: Code identifying mode of scanning to measure the background intensity.
enumeration set.detail: ['Stationary counter background.', 'Moving counter background.']
enumeration set.state: ['st', 'mo']
name.category id: diffrn_refln
name.object id: scan_mode_backgd
type.container: Single
type.contents: Text
type.purpose: State
type.source: Assigned
subclass of: DIFFRN REFLN
subclass of: Assigned
subclass of: Single
subclass of: State
subclass of: Text

diffrn refln.scan rate
type: Class
pref label: _diffrn_refln.scan_rate
alias.definition id: _diffrn_refln_scan_rate
definition.id: _diffrn_refln.scan_rate
definition.update: 2013-03-07
description.text: Angular rate of scanning a reflection to measure the intensity.
enumeration.range: 0.0:
name.category id: diffrn_refln
name.object id: scan_rate
type.container: Single
type.contents: Real
type.purpose: Number
type.source: Recorded
units.code: degree_per_minute
subclass of: DIFFRN REFLN
subclass of: Number
subclass of: Real
subclass of: Recorded
subclass of: Single

diffrn refln.scan time backgd
type: Class
pref label: _diffrn_refln.scan_time_backgd
alias.definition id: _diffrn_refln_scan_time_backgd
definition.id: _diffrn_refln.scan_time_backgd
definition.update: 2012-11-26
description.text: Time spent measuring background counts.
enumeration.range: 0.0:
name.category id: diffrn_refln
name.object id: scan_time_backgd
type.container: Single
type.contents: Real
type.purpose: Number
type.source: Recorded
units.code: seconds
subclass of: DIFFRN REFLN
subclass of: Number
subclass of: Real
subclass of: Recorded
subclass of: Single

diffrn refln.scan width
type: Class
pref label: _diffrn_refln.scan_width
alias.definition id: _diffrn_refln_scan_width
definition.id: _diffrn_refln.scan_width
definition.update: 2012-11-26
description.text: Angular scan width when measuring the peak intensity.
enumeration.range: 0.0:90.0
name.category id: diffrn_refln
name.object id: scan_width
type.container: Single
type.contents: Real
type.purpose: Number
type.source: Recorded
units.code: degrees
subclass of: DIFFRN REFLN
subclass of: Number
subclass of: Real
subclass of: Recorded
subclass of: Single

diffrn refln.sin theta over lambda
type: Class
pref label: _diffrn_refln.sin_theta_over_lambda
alias.definition id: ['_diffrn_refln_sint/lambda', '_diffrn_refln_sint_over_lambda', '_diffrn_refln.sint_over_lambda']
definition.id: _diffrn_refln.sin_theta_over_lambda
definition.update: 2012-11-26
description.text: sin(θ)/λ value for this reflection.
enumeration.range: 0.0:
name.category id: diffrn_refln
name.object id: sin_theta_over_lambda
type.container: Single
type.contents: Real
type.purpose: Number
type.source: Recorded
units.code: reciprocal_angstroms
subclass of: DIFFRN REFLN
subclass of: Number
subclass of: Real
subclass of: Recorded
subclass of: Single

diffrn refln.standard code
type: Class
pref label: _diffrn_refln.standard_code
alias.definition id: _diffrn_refln_standard_code
definition.id: _diffrn_refln.standard_code
definition.update: 2021-10-27
description.text: Code identifying reflections measured repeated as standard intensity. Must match a _diffrn_standard_refln.code values OR set to '.' if it was not used as an intensity standard.
name.category id: diffrn_refln
name.linked item id: _diffrn_standard_refln.code
name.object id: standard_code
type.container: Single
type.contents: Word
type.purpose: Link
type.source: Related
subclass of: DIFFRN REFLN
subclass of: Link
subclass of: Related
subclass of: Single
subclass of: Word

diffrn refln.wavelength
type: Class
pref label: _diffrn_refln.wavelength
alias.definition id: _diffrn_refln_wavelength
definition.id: _diffrn_refln.wavelength
definition.update: 2012-11-26
description.text: Mean wavelength of radiation used to measure this intensity.
enumeration.range: 0.0:
name.category id: diffrn_refln
name.object id: wavelength
type.container: Single
type.contents: Real
type.purpose: Number
type.source: Assigned
units.code: angstroms
subclass of: DIFFRN REFLN
subclass of: Assigned
subclass of: Number
subclass of: Real
subclass of: Single

diffrn refln.wavelength id
type: Class
pref label: _diffrn_refln.wavelength_id
alias.definition id: _diffrn_refln_wavelength_id
definition.id: _diffrn_refln.wavelength_id
definition.update: 2021-10-27
description.text: Code identifying the wavelength in the diffrn_radiation_wavelength list.
name.category id: diffrn_refln
name.linked item id: _diffrn_radiation_wavelength.id
name.object id: wavelength_id
type.container: Single
type.contents: Word
type.purpose: Link
type.source: Related
subclass of: DIFFRN REFLN
subclass of: Link
subclass of: Related
subclass of: Single
subclass of: Word

diffrn reflns.Laue measured fraction full
type: Class
pref label: _diffrn_reflns.Laue_measured_fraction_full
alias.definition id: _diffrn_reflns_Laue_measured_fraction_full
definition.id: _diffrn_reflns.Laue_measured_fraction_full
definition.update: 2019-01-09
description.text: Fraction of Laue group unique reflections (symmetry-independent in the Laue group) measured out to the resolution given in _diffrn_reflns.resolution_full or _diffrn_reflns.theta_full. The Laue group always contains a centre of symmetry so that the reflection h,k,l is always equivalent to the reflection -h,-k,-l even in space groups without a centre of symmetry. This number should not be less than 0.95, since it represents the fraction of reflections measured in the part of the diffraction pattern that is essentially complete.
enumeration.range: 0.95:1.0
name.category id: diffrn_reflns
name.object id: Laue_measured_fraction_full
type.container: Single
type.contents: Real
type.purpose: Number
type.source: Derived
units.code: none
subclass of: DIFFRN REFLNS
subclass of: Derived
subclass of: Number
subclass of: Real
subclass of: Single

diffrn reflns.Laue measured fraction max
type: Class
pref label: _diffrn_reflns.Laue_measured_fraction_max
alias.definition id: _diffrn_reflns_Laue_measured_fraction_max
definition.id: _diffrn_reflns.Laue_measured_fraction_max
definition.update: 2021-03-03
description.text: Fraction of Laue group unique reflections (symmetry-independent in the Laue group) measured out to the resolution given in _diffrn_reflns.resolution_max or _diffrn_reflns.theta_max. The Laue group always contains a centre of symmetry so that the reflection h,k,l is always equivalent to the reflection -h,-k,-l even in space groups without a centre of symmetry.
enumeration.range: 0.0:1.0
name.category id: diffrn_reflns
name.object id: Laue_measured_fraction_max
type.container: Single
type.contents: Real
type.purpose: Number
type.source: Derived
units.code: none
subclass of: DIFFRN REFLNS
subclass of: Derived
subclass of: Number
subclass of: Real
subclass of: Single

diffrn reflns.av R equivalents
type: Class
pref label: _diffrn_reflns.av_R_equivalents
alias.definition id: _diffrn_reflns_av_R_equivalents
definition.id: _diffrn_reflns.av_R_equivalents
definition.update: 2012-11-26
description.text: The residual [sum av|del(I)| / sum |av(I)|] for symmetry-equivalent reflections used to calculate the average intensity av(I). The av|del(I)| term is the average absolute difference between av(I) and the individual symmetry-equivalent intensities.
enumeration.range: 0.0:
name.category id: diffrn_reflns
name.object id: av_R_equivalents
type.container: Single
type.contents: Real
type.purpose: Number
type.source: Derived
units.code: none
subclass of: DIFFRN REFLNS
subclass of: Derived
subclass of: Number
subclass of: Real
subclass of: Single

diffrn reflns.av sunetI over netI
type: Class
pref label: _diffrn_reflns.av_sunetI_over_netI
alias.definition id: ['_diffrn_reflns_av_sigmaI_over_netI', '_diffrn_reflns_av_sigmaI/netI', '_diffrn_reflns.av_unetI/netI', '_diffrn_reflns_av_unetI/netI', '_diffrn_reflns.av_sigmaI_over_netI']
definition.id: _diffrn_reflns.av_sunetI_over_netI
definition.update: 2012-11-26
description.text: Recorded [sum |su(netI)| / sum |netI|] for all measured reflections.
enumeration.range: 0.0:
name.category id: diffrn_reflns
name.object id: av_sunetI_over_netI
type.container: Single
type.contents: Real
type.purpose: Number
type.source: Derived
units.code: none
subclass of: DIFFRN REFLNS
subclass of: Derived
subclass of: Number
subclass of: Real
subclass of: Single

diffrn reflns.limit h max
type: Class
pref label: _diffrn_reflns.limit_h_max
alias.definition id: _diffrn_reflns_limit_h_max
definition.id: _diffrn_reflns.limit_h_max
definition.update: 2013-04-16
description.text: The index of a reciprocal space vector.
name.category id: diffrn_reflns
name.object id: limit_h_max
type.container: Single
type.contents: Integer
type.purpose: Number
type.source: Recorded
units.code: none
subclass of: DIFFRN REFLNS
subclass of: Integer
subclass of: Number
subclass of: Recorded
subclass of: Single

diffrn reflns.limit h min
type: Class
pref label: _diffrn_reflns.limit_h_min
alias.definition id: _diffrn_reflns_limit_h_min
definition.id: _diffrn_reflns.limit_h_min
definition.update: 2013-04-16
description.text: The index of a reciprocal space vector.
name.category id: diffrn_reflns
name.object id: limit_h_min
type.container: Single
type.contents: Integer
type.purpose: Number
type.source: Recorded
units.code: none
subclass of: DIFFRN REFLNS
subclass of: Integer
subclass of: Number
subclass of: Recorded
subclass of: Single

diffrn reflns.limit k max
type: Class
pref label: _diffrn_reflns.limit_k_max
alias.definition id: _diffrn_reflns_limit_k_max
definition.id: _diffrn_reflns.limit_k_max
definition.update: 2013-04-16
description.text: The index of a reciprocal space vector.
name.category id: diffrn_reflns
name.object id: limit_k_max
type.container: Single
type.contents: Integer
type.purpose: Number
type.source: Recorded
units.code: none
subclass of: DIFFRN REFLNS
subclass of: Integer
subclass of: Number
subclass of: Recorded
subclass of: Single

diffrn reflns.limit k min
type: Class
pref label: _diffrn_reflns.limit_k_min
alias.definition id: _diffrn_reflns_limit_k_min
definition.id: _diffrn_reflns.limit_k_min
definition.update: 2013-04-16
description.text: The index of a reciprocal space vector.
name.category id: diffrn_reflns
name.object id: limit_k_min
type.container: Single
type.contents: Integer
type.purpose: Number
type.source: Recorded
units.code: none
subclass of: DIFFRN REFLNS
subclass of: Integer
subclass of: Number
subclass of: Recorded
subclass of: Single

diffrn reflns.limit l max
type: Class
pref label: _diffrn_reflns.limit_l_max
alias.definition id: _diffrn_reflns_limit_l_max
definition.id: _diffrn_reflns.limit_l_max
definition.update: 2013-04-16
description.text: The index of a reciprocal space vector.
name.category id: diffrn_reflns
name.object id: limit_l_max
type.container: Single
type.contents: Integer
type.purpose: Number
type.source: Recorded
units.code: none
subclass of: DIFFRN REFLNS
subclass of: Integer
subclass of: Number
subclass of: Recorded
subclass of: Single

diffrn reflns.limit l min
type: Class
pref label: _diffrn_reflns.limit_l_min
alias.definition id: _diffrn_reflns_limit_l_min
definition.id: _diffrn_reflns.limit_l_min
definition.update: 2013-04-16
description.text: The index of a reciprocal space vector.
name.category id: diffrn_reflns
name.object id: limit_l_min
type.container: Single
type.contents: Integer
type.purpose: Number
type.source: Recorded
units.code: none
subclass of: DIFFRN REFLNS
subclass of: Integer
subclass of: Number
subclass of: Recorded
subclass of: Single

diffrn reflns.limit max
type: Class
pref label: _diffrn_reflns.limit_max
definition.id: _diffrn_reflns.limit_max
definition.update: 2023-01-06
description.text: Maximum Miller indices of measured diffraction reflections.
method.expression: With t as diffrn_reflns _diffrn_reflns.limit_max = [t.limit_h_max,t.limit_k_max,t.limit_l_max]
method.purpose: Evaluation
name.category id: diffrn_reflns
name.object id: limit_max
type.container: Matrix
type.contents: Integer
type.dimension: [3]
type.purpose: Number
type.source: Assigned
units.code: none
subclass of: DIFFRN REFLNS
subclass of: Assigned
subclass of: Integer
subclass of: Matrix
subclass of: Number

diffrn reflns.limit min
type: Class
pref label: _diffrn_reflns.limit_min
definition.id: _diffrn_reflns.limit_min
definition.update: 2023-01-06
description.text: Minimum Miller indices of measured diffraction reflections.
method.expression: With t as diffrn_reflns _diffrn_reflns.limit_min = [t.limit_h_min,t.limit_k_min,t.limit_l_min]
method.purpose: Evaluation
name.category id: diffrn_reflns
name.object id: limit_min
type.container: Matrix
type.contents: Integer
type.dimension: [3]
type.purpose: Number
type.source: Assigned
units.code: none
subclass of: DIFFRN REFLNS
subclass of: Assigned
subclass of: Integer
subclass of: Matrix
subclass of: Number

diffrn reflns.number
type: Class
pref label: _diffrn_reflns.number
alias.definition id: _diffrn_reflns_number
definition.id: _diffrn_reflns.number
definition.update: 2021-03-01
description.text: Total number of measured intensities, excluding reflections that are classed as systematically absent arising from translational symmetry in the crystal unit cell.
enumeration.range: 0:
name.category id: diffrn_reflns
name.object id: number
type.container: Single
type.contents: Integer
type.purpose: Number
type.source: Derived
units.code: none
subclass of: DIFFRN REFLNS
subclass of: Derived
subclass of: Integer
subclass of: Number
subclass of: Single

diffrn reflns.point measured fraction full
type: Class
pref label: _diffrn_reflns.point_measured_fraction_full
alias.definition id: _diffrn_reflns_point_group_measured_fraction_full
definition.id: _diffrn_reflns.point_measured_fraction_full
definition.update: 2013-01-20
description.text: Fraction of crystal point-group unique reflections (i.e. symmetry-independent in the crystal point group) measured out to the resolution given in _diffrn_reflns.resolution_full or _diffrn_reflns.theta_full. For space groups that do not contain a centre of symmetry the reflections h,k,l and -h,-k,-l are independent. This number should not be less than 0.95, since it represents the fraction of reflections measured in the part of the diffraction pattern that is essentially complete.
enumeration.range: 0.95:1.0
name.category id: diffrn_reflns
name.object id: point_measured_fraction_full
type.container: Single
type.contents: Real
type.purpose: Number
type.source: Derived
units.code: none
subclass of: DIFFRN REFLNS
subclass of: Derived
subclass of: Number
subclass of: Real
subclass of: Single

diffrn reflns.point measured fraction max
type: Class
pref label: _diffrn_reflns.point_measured_fraction_max
alias.definition id: _diffrn_reflns_point_group_measured_fraction_max
definition.id: _diffrn_reflns.point_measured_fraction_max
definition.update: 2013-01-20
description.text: Fraction of crystal point-group unique reflections (i.e. symmetry-independent in the crystal point group) measured out to the resolution given in _diffrn_reflns.resolution_max or _diffrn_reflns.theta_max. For space groups that do not contain a centre of symmetry the reflections h,k,l and -h,-k,-l are independent.
enumeration.range: 0.0:1.0
name.category id: diffrn_reflns
name.object id: point_measured_fraction_max
type.container: Single
type.contents: Real
type.purpose: Number
type.source: Derived
units.code: none
subclass of: DIFFRN REFLNS
subclass of: Derived
subclass of: Number
subclass of: Real
subclass of: Single

diffrn reflns.reduction process
type: Class
pref label: _diffrn_reflns.reduction_process
alias.definition id: _diffrn_reflns_reduction_process
definition.id: _diffrn_reflns.reduction_process
definition.update: 2012-11-26
description.text: How intensities were reduced to structure-factor magnitudes.
description example.case: data averaged using Fisher test
name.category id: diffrn_reflns
name.object id: reduction_process
type.container: Single
type.contents: Text
type.purpose: Describe
type.source: Recorded
subclass of: DIFFRN REFLNS
subclass of: Describe
subclass of: Recorded
subclass of: Single
subclass of: Text

diffrn reflns.resolution full
type: Class
pref label: _diffrn_reflns.resolution_full
alias.definition id: _diffrn_reflns_resolution_full
definition.id: _diffrn_reflns.resolution_full
definition.update: 2012-11-26
description.text: The resolution at which the measured reflection count is close to complete. The fraction of unique reflections measured out to this angle is given by _diffrn.measured_fraction_theta_full.
enumeration.range: 0.0:
name.category id: diffrn_reflns
name.object id: resolution_full
type.container: Single
type.contents: Real
type.purpose: Number
type.source: Recorded
units.code: reciprocal_angstroms
subclass of: DIFFRN REFLNS
subclass of: Number
subclass of: Real
subclass of: Recorded
subclass of: Single

diffrn reflns.resolution max
type: Class
pref label: _diffrn_reflns.resolution_max
alias.definition id: _diffrn_reflns_resolution_max
definition.id: _diffrn_reflns.resolution_max
definition.update: 2013-02-22
description.text: Maximum resolution of the measured diffraction pattern. The fraction of unique reflections measured out to this angle is given by _diffrn.measured_fraction_theta_max.
enumeration.range: 0.0:
name.category id: diffrn_reflns
name.object id: resolution_max
type.container: Single
type.contents: Real
type.purpose: Number
type.source: Recorded
units.code: reciprocal_angstroms
subclass of: DIFFRN REFLNS
subclass of: Number
subclass of: Real
subclass of: Recorded
subclass of: Single

diffrn reflns.theta full
type: Class
pref label: _diffrn_reflns.theta_full
alias.definition id: _diffrn_reflns_theta_full
definition.id: _diffrn_reflns.theta_full
definition.update: 2023-01-13
description.text: Theta angle at which the count of measured reflections is almost complete. The fraction of unique reflections measured out to this angle is given by _diffrn.measured_fraction_theta_full.
enumeration.range: 0.0:90.0
name.category id: diffrn_reflns
name.object id: theta_full
type.container: Single
type.contents: Real
type.purpose: Number
type.source: Recorded
units.code: degrees
subclass of: DIFFRN REFLNS
subclass of: Number
subclass of: Real
subclass of: Recorded
subclass of: Single

diffrn reflns.theta max
type: Class
pref label: _diffrn_reflns.theta_max
alias.definition id: _diffrn_reflns_theta_max
definition.id: _diffrn_reflns.theta_max
definition.update: 2012-11-26
description.text: Maximum θ angle of the measured reflections.
enumeration.range: 0.0:90.0
name.category id: diffrn_reflns
name.object id: theta_max
type.container: Single
type.contents: Real
type.purpose: Number
type.source: Recorded
units.code: degrees
subclass of: DIFFRN REFLNS
subclass of: Number
subclass of: Real
subclass of: Recorded
subclass of: Single

diffrn reflns.theta min
type: Class
pref label: _diffrn_reflns.theta_min
alias.definition id: _diffrn_reflns_theta_min
definition.id: _diffrn_reflns.theta_min
definition.update: 2012-11-26
description.text: Minimum θ angle of the measured reflections.
enumeration.range: 0.0:90.0
name.category id: diffrn_reflns
name.object id: theta_min
type.container: Single
type.contents: Real
type.purpose: Number
type.source: Recorded
units.code: degrees
subclass of: DIFFRN REFLNS
subclass of: Number
subclass of: Real
subclass of: Recorded
subclass of: Single

diffrn reflns class.av R eq
type: Class
pref label: _diffrn_reflns_class.av_R_eq
alias.definition id: _diffrn_reflns_class_av_R_eq
definition.id: _diffrn_reflns_class.av_R_eq
definition.update: 2012-11-26
description.text: Residual [sum av|del(I)|/sum|av(I)|] for symmetry-equivalent reflections used to calculate the average intensity av(I). The av|del(I)| term is the average absolute difference between av(I) and the individual intensities.
enumeration.range: 0.0:
name.category id: diffrn_reflns_class
name.object id: av_R_eq
type.container: Single
type.contents: Real
type.purpose: Number
type.source: Derived
units.code: none
subclass of: DIFFRN REFLNS CLASS
subclass of: Derived
subclass of: Number
subclass of: Real
subclass of: Single

diffrn reflns class.av suI over I
type: Class
pref label: _diffrn_reflns_class.av_suI_over_I
alias.definition id: ['_diffrn_reflns_class_av_uI_over_I', '_diffrn_reflns_class.av_uI/I', '_diffrn_reflns_class_av_uI/I', '_diffrn_reflns_class.av_sgI/I', '_diffrn_reflns_class_av_sgI/I']
definition.id: _diffrn_reflns_class.av_suI_over_I
definition.update: 2014-07-22
description.text: Recorded [sum|su(net I)|/sum|net I|] in a reflection class.
enumeration.range: 0.0:
name.category id: diffrn_reflns_class
name.object id: av_suI_over_I
type.container: Single
type.contents: Real
type.purpose: Number
type.source: Derived
units.code: none
subclass of: DIFFRN REFLNS CLASS
subclass of: Derived
subclass of: Number
subclass of: Real
subclass of: Single

diffrn reflns class.code
type: Class
pref label: _diffrn_reflns_class.code
alias.definition id: _diffrn_reflns_class_code
definition.id: _diffrn_reflns_class.code
definition.update: 2021-10-27
description.text: Code identifying a reflection class.
description example.case: m2
name.category id: diffrn_reflns_class
name.object id: code
type.container: Single
type.contents: Word
type.purpose: Encode
type.source: Assigned
subclass of: DIFFRN REFLNS CLASS
subclass of: Assigned
subclass of: Encode
subclass of: Single
subclass of: Word

diffrn reflns class.d res high
type: Class
pref label: _diffrn_reflns_class.d_res_high
alias.definition id: _diffrn_reflns_class_d_res_high
definition.id: _diffrn_reflns_class.d_res_high
definition.update: 2012-11-26
description.text: Highest resolution in reflection class i.e. smallest d value in class.
enumeration.range: 0.0:
name.category id: diffrn_reflns_class
name.object id: d_res_high
type.container: Single
type.contents: Real
type.purpose: Number
type.source: Assigned
units.code: angstroms
subclass of: DIFFRN REFLNS CLASS
subclass of: Assigned
subclass of: Number
subclass of: Real
subclass of: Single

diffrn reflns class.d res low
type: Class
pref label: _diffrn_reflns_class.d_res_low
alias.definition id: _diffrn_reflns_class_d_res_low
definition.id: _diffrn_reflns_class.d_res_low
definition.update: 2012-11-26
description.text: Lowest resolution in reflection class i.e. largest d value in class.
enumeration.range: 0.0:
name.category id: diffrn_reflns_class
name.object id: d_res_low
type.container: Single
type.contents: Real
type.purpose: Number
type.source: Assigned
units.code: angstroms
subclass of: DIFFRN REFLNS CLASS
subclass of: Assigned
subclass of: Number
subclass of: Real
subclass of: Single

diffrn reflns class.description
type: Class
pref label: _diffrn_reflns_class.description
alias.definition id: _diffrn_reflns_class_description
definition.id: _diffrn_reflns_class.description
definition.update: 2012-11-26
description.text: Description of a reflection class.
description example.case: m=1 first order satellites
name.category id: diffrn_reflns_class
name.object id: description
type.container: Single
type.contents: Text
type.purpose: Describe
type.source: Recorded
subclass of: DIFFRN REFLNS CLASS
subclass of: Describe
subclass of: Recorded
subclass of: Single
subclass of: Text

diffrn reflns class.number
type: Class
pref label: _diffrn_reflns_class.number
alias.definition id: _diffrn_reflns_class_number
definition.id: _diffrn_reflns_class.number
definition.update: 2021-03-01
description.text: Number of measured intensities for a reflection class, excluding the systematic absences arising from centring translations.
enumeration.range: 0:
name.category id: diffrn_reflns_class
name.object id: number
type.container: Single
type.contents: Integer
type.purpose: Number
type.source: Derived
units.code: none
subclass of: DIFFRN REFLNS CLASS
subclass of: Derived
subclass of: Integer
subclass of: Number
subclass of: Single

diffrn reflns transf matrix.11
type: Class
pref label: _diffrn_reflns_transf_matrix.11
alias.definition id: ['_diffrn_reflns_transf_matrix_11', '_diffrn_reflns.transf_matrix[1][1]']
definition.id: _diffrn_reflns_transf_matrix.11
definition.update: 2012-05-07
description.text: The set of data items which specify the elements of the matrix used to transform the reflection indices _diffrn_refln.hkl into _refln.hkl.
name.category id: diffrn_reflns_transf_matrix
name.object id: 11
type.container: Single
type.contents: Real
type.purpose: Number
type.source: Recorded
units.code: none
subclass of: DIFFRN REFLNS TRANSF MATRIX
subclass of: Number
subclass of: Real
subclass of: Recorded
subclass of: Single

diffrn reflns transf matrix.12
type: Class
pref label: _diffrn_reflns_transf_matrix.12
alias.definition id: ['_diffrn_reflns_transf_matrix_12', '_diffrn_reflns.transf_matrix[1][2]']
definition.id: _diffrn_reflns_transf_matrix.12
definition.update: 2012-05-07
description.text: The set of data items which specify the elements of the matrix used to transform the reflection indices _diffrn_refln.hkl into _refln.hkl.
name.category id: diffrn_reflns_transf_matrix
name.object id: 12
type.container: Single
type.contents: Real
type.purpose: Number
type.source: Recorded
units.code: none
subclass of: DIFFRN REFLNS TRANSF MATRIX
subclass of: Number
subclass of: Real
subclass of: Recorded
subclass of: Single

diffrn reflns transf matrix.13
type: Class
pref label: _diffrn_reflns_transf_matrix.13
alias.definition id: ['_diffrn_reflns_transf_matrix_13', '_diffrn_reflns.transf_matrix[1][3]']
definition.id: _diffrn_reflns_transf_matrix.13
definition.update: 2012-05-07
description.text: The set of data items which specify the elements of the matrix used to transform the reflection indices _diffrn_refln.hkl into _refln.hkl.
name.category id: diffrn_reflns_transf_matrix
name.object id: 13
type.container: Single
type.contents: Real
type.purpose: Number
type.source: Recorded
units.code: none
subclass of: DIFFRN REFLNS TRANSF MATRIX
subclass of: Number
subclass of: Real
subclass of: Recorded
subclass of: Single

diffrn reflns transf matrix.21
type: Class
pref label: _diffrn_reflns_transf_matrix.21
alias.definition id: ['_diffrn_reflns_transf_matrix_21', '_diffrn_reflns.transf_matrix[2][1]']
definition.id: _diffrn_reflns_transf_matrix.21
definition.update: 2012-05-07
description.text: The set of data items which specify the elements of the matrix used to transform the reflection indices _diffrn_refln.hkl into _refln.hkl.
name.category id: diffrn_reflns_transf_matrix
name.object id: 21
type.container: Single
type.contents: Real
type.purpose: Number
type.source: Recorded
units.code: none
subclass of: DIFFRN REFLNS TRANSF MATRIX
subclass of: Number
subclass of: Real
subclass of: Recorded
subclass of: Single

diffrn reflns transf matrix.22
type: Class
pref label: _diffrn_reflns_transf_matrix.22
alias.definition id: ['_diffrn_reflns_transf_matrix_22', '_diffrn_reflns.transf_matrix[2][2]']
definition.id: _diffrn_reflns_transf_matrix.22
definition.update: 2012-05-07
description.text: The set of data items which specify the elements of the matrix used to transform the reflection indices _diffrn_refln.hkl into _refln.hkl.
name.category id: diffrn_reflns_transf_matrix
name.object id: 22
type.container: Single
type.contents: Real
type.purpose: Number
type.source: Recorded
units.code: none
subclass of: DIFFRN REFLNS TRANSF MATRIX
subclass of: Number
subclass of: Real
subclass of: Recorded
subclass of: Single

diffrn reflns transf matrix.23
type: Class
pref label: _diffrn_reflns_transf_matrix.23
alias.definition id: ['_diffrn_reflns_transf_matrix_23', '_diffrn_reflns.transf_matrix[2][3]']
definition.id: _diffrn_reflns_transf_matrix.23
definition.update: 2012-05-07
description.text: The set of data items which specify the elements of the matrix used to transform the reflection indices _diffrn_refln.hkl into _refln.hkl.
name.category id: diffrn_reflns_transf_matrix
name.object id: 23
type.container: Single
type.contents: Real
type.purpose: Number
type.source: Recorded
units.code: none
subclass of: DIFFRN REFLNS TRANSF MATRIX
subclass of: Number
subclass of: Real
subclass of: Recorded
subclass of: Single

diffrn reflns transf matrix.31
type: Class
pref label: _diffrn_reflns_transf_matrix.31
alias.definition id: ['_diffrn_reflns_transf_matrix_31', '_diffrn_reflns.transf_matrix[3][1]']
definition.id: _diffrn_reflns_transf_matrix.31
definition.update: 2012-05-07
description.text: The set of data items which specify the elements of the matrix used to transform the reflection indices _diffrn_refln.hkl into _refln.hkl.
name.category id: diffrn_reflns_transf_matrix
name.object id: 31
type.container: Single
type.contents: Real
type.purpose: Number
type.source: Recorded
units.code: none
subclass of: DIFFRN REFLNS TRANSF MATRIX
subclass of: Number
subclass of: Real
subclass of: Recorded
subclass of: Single

diffrn reflns transf matrix.32
type: Class
pref label: _diffrn_reflns_transf_matrix.32
alias.definition id: ['_diffrn_reflns_transf_matrix_32', '_diffrn_reflns.transf_matrix[3][2]']
definition.id: _diffrn_reflns_transf_matrix.32
definition.update: 2012-05-07
description.text: The set of data items which specify the elements of the matrix used to transform the reflection indices _diffrn_refln.hkl into _refln.hkl.
name.category id: diffrn_reflns_transf_matrix
name.object id: 32
type.container: Single
type.contents: Real
type.purpose: Number
type.source: Recorded
units.code: none
subclass of: DIFFRN REFLNS TRANSF MATRIX
subclass of: Number
subclass of: Real
subclass of: Recorded
subclass of: Single

diffrn reflns transf matrix.33
type: Class
pref label: _diffrn_reflns_transf_matrix.33
alias.definition id: ['_diffrn_reflns_transf_matrix_33', '_diffrn_reflns.transf_matrix[3][3]']
definition.id: _diffrn_reflns_transf_matrix.33
definition.update: 2012-05-07
description.text: The set of data items which specify the elements of the matrix used to transform the reflection indices _diffrn_refln.hkl into _refln.hkl.
name.category id: diffrn_reflns_transf_matrix
name.object id: 33
type.container: Single
type.contents: Real
type.purpose: Number
type.source: Recorded
units.code: none
subclass of: DIFFRN REFLNS TRANSF MATRIX
subclass of: Number
subclass of: Real
subclass of: Recorded
subclass of: Single

diffrn reflns transf matrix.TIJ
type: Class
pref label: _diffrn_reflns_transf_matrix.TIJ
definition.id: _diffrn_reflns_transf_matrix.TIJ
definition.update: 2021-03-01
description.text: Elements of the matrix used to transform the diffraction reflection indices _diffrn_refln.hkl into the _refln.hkl indices. |11 12 13| (h k l) diffraction |21 22 23| = (h' k' l') |31 32 33|
method.expression: With t as diffrn_reflns_transf_matrix _diffrn_reflns_transf_matrix.TIJ = [[t.11, t.12, t.13], [t.21, t.22, t.23], [t.31, t.32, t.33]]
method.purpose: Evaluation
name.category id: diffrn_reflns_transf_matrix
name.object id: TIJ
type.container: Matrix
type.contents: Real
type.dimension: [3,3]
type.purpose: Number
type.source: Derived
units.code: none
subclass of: DIFFRN REFLNS TRANSF MATRIX
subclass of: Derived
subclass of: Matrix
subclass of: Number
subclass of: Real

diffrn scale group.I net
type: Class
pref label: _diffrn_scale_group.I_net
alias.definition id: _diffrn_scale_group_I_net
definition.id: _diffrn_scale_group.I_net
definition.update: 2021-03-03
description.text: Scale for a specific measurement group of reflections. Is multiplied with the net intensity to place all intensities on a common scale.
enumeration.range: 0.0:
name.category id: diffrn_scale_group
name.object id: I_net
type.container: Single
type.contents: Real
type.purpose: Measurand
type.source: Derived
units.code: none
subclass of: DIFFRN SCALE GROUP
subclass of: Derived
subclass of: Measurand
subclass of: Real
subclass of: Single

diffrn scale group.I net su
type: Class
pref label: _diffrn_scale_group.I_net_su
definition.id: _diffrn_scale_group.I_net_su
definition.update: 2023-07-01
description.text: Standard uncertainty of _diffrn_scale_group.I_net.
name.category id: diffrn_scale_group
name.linked item id: _diffrn_scale_group.I_net
name.object id: I_net_su
type.container: Single
type.contents: Real
type.purpose: SU
type.source: Related
units.code: none
subclass of: DIFFRN SCALE GROUP
subclass of: Real
subclass of: Related
subclass of: SU
subclass of: Single

diffrn scale group.code
type: Class
pref label: _diffrn_scale_group.code
alias.definition id: _diffrn_scale_group_code
definition.id: _diffrn_scale_group.code
definition.update: 2021-10-27
description.text: Code identifying a specific scale group of reflections (e.g. for multi-film or multi-crystal data). The code must match a _diffrn_refln.scale_group_code in the DIFFRN_REFLN list.
description example.case: ['1', '2', '3', 's1', 'A', 'B', 'c1', 'c2', 'c3']
name.category id: diffrn_scale_group
name.object id: code
type.container: Single
type.contents: Word
type.purpose: Encode
type.source: Assigned
subclass of: DIFFRN SCALE GROUP
subclass of: Assigned
subclass of: Encode
subclass of: Single
subclass of: Word

diffrn source.beamline
type: Class
pref label: _diffrn_source.beamline
definition.id: _diffrn_source.beamline
definition.update: 2021-03-01
description.text: The name of the beamline at the synchrotron or other large-scale experimental facility at which the experiment was conducted.
description example.case: I19
name.category id: diffrn_source
name.object id: beamline
type.container: Single
type.contents: Text
type.purpose: Describe
type.source: Recorded
subclass of: DIFFRN SOURCE
subclass of: Describe
subclass of: Recorded
subclass of: Single
subclass of: Text

diffrn source.current
type: Class
pref label: _diffrn_source.current
alias.definition id: _diffrn_source_current
definition.id: _diffrn_source.current
definition.update: 2012-11-26
description.text: Generator current at which the radiation source device was operated.
enumeration.range: 0.0:
name.category id: diffrn_source
name.object id: current
type.container: Single
type.contents: Real
type.purpose: Number
type.source: Assigned
units.code: milliamperes
subclass of: DIFFRN SOURCE
subclass of: Assigned
subclass of: Number
subclass of: Real
subclass of: Single

diffrn source.description
type: Class
pref label: _diffrn_source.description
alias.definition id: ['_diffrn_source', '_diffrn_radiation_source', '_diffrn_source.source']
definition.id: _diffrn_source.description
definition.update: 2023-01-16
definition replaced.by: ['_diffrn_source.device', '_diffrn_source.details']
definition replaced.id: ['1', '2']
description.text: The general class of the source of radiation. This is deprecated. Use _diffrn_source.device and _diffrn_source.details.
name.category id: diffrn_source
name.object id: description
type.container: Single
type.contents: Text
type.purpose: Describe
type.source: Recorded
subclass of: DIFFRN SOURCE
subclass of: Describe
subclass of: Recorded
subclass of: Single
subclass of: Text

diffrn source.details
type: Class
pref label: _diffrn_source.details
alias.definition id: _diffrn_source_details
definition.id: _diffrn_source.details
definition.update: 2021-08-18
description.text: A description of special aspects of the source not covered by other data items.
name.category id: diffrn_source
name.object id: details
type.container: Single
type.contents: Text
type.purpose: Describe
type.source: Recorded
subclass of: DIFFRN SOURCE
subclass of: Describe
subclass of: Recorded
subclass of: Single
subclass of: Text

diffrn source.device
type: Class
pref label: _diffrn_source.device
definition.id: _diffrn_source.device
definition.update: 2018-02-26
description.text: Enumerated code for the device providing the source of radiation.
enumeration set.detail: ['Sealed X-ray tube.', 'Nuclear reactor.', 'Spallation source.', 'Electron microscope.', 'Rotating-anode X-ray tube.', 'Synchrotron.']
enumeration set.state: ['tube', 'nuclear', 'spallation', 'elect-micro', 'rot_anode', 'synch']
name.category id: diffrn_source
name.object id: device
type.container: Single
type.contents: Text
type.purpose: State
type.source: Assigned
subclass of: DIFFRN SOURCE
subclass of: Assigned
subclass of: Single
subclass of: State
subclass of: Text

diffrn source.facility
type: Class
pref label: _diffrn_source.facility
definition.id: _diffrn_source.facility
definition.update: 2020-09-18
description.text: The name of the synchrotron or other large-scale experimental facility at which the experiment was conducted. Names should conform to the spelling and format used in the 'Light Sources of the World' listing of lightsources.org (https://lightsources.org/lightsources-of-the-world/)
description example.case: Diamond Light Source
name.category id: diffrn_source
name.object id: facility
type.container: Single
type.contents: Text
type.purpose: Describe
type.source: Recorded
subclass of: DIFFRN SOURCE
subclass of: Describe
subclass of: Recorded
subclass of: Single
subclass of: Text

diffrn source.make
type: Class
pref label: _diffrn_source.make
alias.definition id: ['_diffrn_source_make', '_diffrn_source.type', '_diffrn_source_type']
definition.id: _diffrn_source.make
definition.update: 2021-07-26
description.text: Description of the make, model or name of the source device. Large scale facilities should use _diffrn_source.facility and _diffrn_source.beamline to identify the source of radiation.
description example.case: Rigaku RU2012-05-07
name.category id: diffrn_source
name.object id: make
type.container: Single
type.contents: Text
type.purpose: Describe
type.source: Recorded
subclass of: DIFFRN SOURCE
subclass of: Describe
subclass of: Recorded
subclass of: Single
subclass of: Text

diffrn source.power
type: Class
pref label: _diffrn_source.power
alias.definition id: _diffrn_source_power
definition.id: _diffrn_source.power
definition.update: 2012-11-26
description.text: Generator power at which the radiation source device was operated.
enumeration.range: 0.0:
name.category id: diffrn_source
name.object id: power
type.container: Single
type.contents: Real
type.purpose: Number
type.source: Assigned
units.code: kilowatts
subclass of: DIFFRN SOURCE
subclass of: Assigned
subclass of: Number
subclass of: Real
subclass of: Single

diffrn source.size
type: Class
pref label: _diffrn_source.size
alias.definition id: _diffrn_source_size
definition.id: _diffrn_source.size
definition.update: 2012-11-26
description.text: Description of the collimated source beam as viewed from the sample.
description example.case: ['8 mm x 0.4 mm fine-focus', 'broad focus']
name.category id: diffrn_source
name.object id: size
type.container: Single
type.contents: Text
type.purpose: Describe
type.source: Recorded
subclass of: DIFFRN SOURCE
subclass of: Describe
subclass of: Recorded
subclass of: Single
subclass of: Text

diffrn source.take off angle
type: Class
pref label: _diffrn_source.take_off_angle
alias.definition id: ['_diffrn_source_take-off_angle', '_diffrn_source.take-off_angle']
definition.id: _diffrn_source.take_off_angle
definition.update: 2013-02-22
description.text: The complement of the angle in degrees between the normal to the surface of the X-ray tube target and the primary X-ray beam for beams generated by traditional X-ray tubes.
enumeration.range: 0.0:90.0
name.category id: diffrn_source
name.object id: take_off_angle
type.container: Single
type.contents: Real
type.purpose: Number
type.source: Assigned
units.code: degrees
subclass of: DIFFRN SOURCE
subclass of: Assigned
subclass of: Number
subclass of: Real
subclass of: Single

diffrn source.target
type: Class
pref label: _diffrn_source.target
alias.definition id: _diffrn_source_target
definition.id: _diffrn_source.target
definition.update: 2021-10-27
description.text: Chemical element symbol for the radiation source target (usually the anode). This can be used also for spallation sources.
enumeration set.detail: ['Actinium', 'Silver', 'Aluminum', 'Americium', 'Argon', 'Arsenic', 'Astatine', 'Gold', 'Boron', 'Barium', 'Beryllium', 'Bohrium', 'Bismuth', 'Berkelium', 'Bromine', 'Carbon', 'Calcium', 'Cadmium', 'Cerium', 'Californium', 'Chlorine', 'Curium', 'Copernicium', 'Cobalt', 'Chromium', 'Cesium', 'Copper', 'Deuterium', 'Dubnium', 'Darmstadtium', 'Dysprosium', 'Erbium', 'Einsteinium', 'Europium', 'Fluorine', 'Iron', 'Flerovium', 'Fermium', 'Francium', 'Gallium', 'Gadolinium', 'Germanium', 'Hydrogen', 'Helium', 'Hafnium', 'Mercury', 'Holmium', 'Hassium', 'Iodine', 'Indium', 'Iridium', 'Potassium', 'Krypton', 'Lanthanum', 'Lithium', 'Lawrencium', 'Lutetium', 'Livermorium', 'Moscovium', 'Mendelevium', 'Magnesium', 'Manganese', 'Molybdenum', 'Meitnerium', 'Nitrogen', 'Sodium', 'Niobium', 'Neodymium', 'Neon', 'Nihonium', 'Nickel', 'Nobelium', 'Neptunium', 'Oxygen', 'Oganesson', 'Osmium', 'Phosphorus', 'Protactinium', 'Lead', 'Palladium', 'Promethium', 'Polonium', 'Praseodymium', 'Platinum', 'Plutonium', 'Radium', 'Rubidium', 'Rhenium', 'Rutherfordium', 'Roentgenium', 'Rhodium', 'Radon', 'Ruthenium', 'Sulfur', 'Antimony', 'Scandium', 'Selenium', 'Seaborgium', 'Silicon', 'Samarium', 'Tin', 'Strontium', 'Tantalum', 'Terbium', 'Technetium', 'Tellurium', 'Thorium', 'Titanium', 'Thallium', 'Thulium', 'Tennessine', 'Uranium', 'Vanadium', 'Tungsten', 'Xenon', 'Yttrium', 'Ytterbium', 'Zinc', 'Zirconium']
enumeration set.state: ['Ac', 'Ag', 'Al', 'Am', 'Ar', 'As', 'At', 'Au', 'B', 'Ba', 'Be', 'Bh', 'Bi', 'Bk', 'Br', 'C', 'Ca', 'Cd', 'Ce', 'Cf', 'Cl', 'Cm', 'Cn', 'Co', 'Cr', 'Cs', 'Cu', 'D', 'Db', 'Ds', 'Dy', 'Er', 'Es', 'Eu', 'F', 'Fe', 'Fl', 'Fm', 'Fr', 'Ga', 'Gd', 'Ge', 'H', 'He', 'Hf', 'Hg', 'Ho', 'Hs', 'I', 'In', 'Ir', 'K', 'Kr', 'La', 'Li', 'Lr', 'Lu', 'Lv', 'Mc', 'Md', 'Mg', 'Mn', 'Mo', 'Mt', 'N', 'Na', 'Nb', 'Nd', 'Ne', 'Nh', 'Ni', 'No', 'Np', 'O', 'Og', 'Os', 'P', 'Pa', 'Pb', 'Pd', 'Pm', 'Po', 'Pr', 'Pt', 'Pu', 'Ra', 'Rb', 'Re', 'Rf', 'Rg', 'Rh', 'Rn', 'Ru', 'S', 'Sb', 'Sc', 'Se', 'Sg', 'Si', 'Sm', 'Sn', 'Sr', 'Ta', 'Tb', 'Tc', 'Te', 'Th', 'Ti', 'Tl', 'Tm', 'Ts', 'U', 'V', 'W', 'Xe', 'Y', 'Yb', 'Zn', 'Zr']
name.category id: diffrn_source
name.object id: target
type.container: Single
type.contents: Word
type.purpose: State
type.source: Assigned
subclass of: DIFFRN SOURCE
subclass of: Assigned
subclass of: Single
subclass of: State
subclass of: Word

diffrn source.voltage
type: Class
pref label: _diffrn_source.voltage
alias.definition id: _diffrn_source_voltage
definition.id: _diffrn_source.voltage
definition.update: 2012-11-26
description.text: Generator voltage at which the radiation source device was operated.
enumeration.range: 0.0:
name.category id: diffrn_source
name.object id: voltage
type.container: Single
type.contents: Real
type.purpose: Number
type.source: Assigned
units.code: kilovolts
subclass of: DIFFRN SOURCE
subclass of: Assigned
subclass of: Number
subclass of: Real
subclass of: Single

diffrn standard refln.code
type: Class
pref label: _diffrn_standard_refln.code
alias.definition id: ['_diffrn_standard_refln_code', '_diffrn_standard_refln.diffrn_id']
definition.id: _diffrn_standard_refln.code
definition.update: 2021-10-27
description.text: Code identifying a standard reflection used to monitor source intensity variations or crystal degradation or movement during data collection.
description example.case: s1
name.category id: diffrn_standard_refln
name.object id: code
type.container: Single
type.contents: Word
type.purpose: Encode
type.source: Assigned
subclass of: DIFFRN STANDARD REFLN
subclass of: Assigned
subclass of: Encode
subclass of: Single
subclass of: Word

diffrn standard refln.hkl
type: Class
pref label: _diffrn_standard_refln.hkl
definition.id: _diffrn_standard_refln.hkl
definition.update: 2021-03-01
description.text: Miller indices of a standard reflection.
method.expression: With d as diffrn_standard_refln _diffrn_standard_refln.hkl = [d.index_h, d.index_h, d.index_l]
method.purpose: Evaluation
name.category id: diffrn_standard_refln
name.object id: hkl
type.container: Matrix
type.contents: Integer
type.dimension: [3]
type.purpose: Number
type.source: Derived
units.code: none
subclass of: DIFFRN STANDARD REFLN
subclass of: Derived
subclass of: Integer
subclass of: Matrix
subclass of: Number

diffrn standard refln.index h
type: Class
pref label: _diffrn_standard_refln.index_h
alias.definition id: _diffrn_standard_refln_index_h
definition.id: _diffrn_standard_refln.index_h
definition.update: 2013-04-16
description.text: The index of a reciprocal space vector.
name.category id: diffrn_standard_refln
name.object id: index_h
type.container: Single
type.contents: Integer
type.purpose: Number
type.source: Recorded
units.code: none
subclass of: DIFFRN STANDARD REFLN
subclass of: Integer
subclass of: Number
subclass of: Recorded
subclass of: Single

diffrn standard refln.index k
type: Class
pref label: _diffrn_standard_refln.index_k
alias.definition id: _diffrn_standard_refln_index_k
definition.id: _diffrn_standard_refln.index_k
definition.update: 2013-04-16
description.text: The index of a reciprocal space vector.
name.category id: diffrn_standard_refln
name.object id: index_k
type.container: Single
type.contents: Integer
type.purpose: Number
type.source: Recorded
units.code: none
subclass of: DIFFRN STANDARD REFLN
subclass of: Integer
subclass of: Number
subclass of: Recorded
subclass of: Single

diffrn standard refln.index l
type: Class
pref label: _diffrn_standard_refln.index_l
alias.definition id: _diffrn_standard_refln_index_l
definition.id: _diffrn_standard_refln.index_l
definition.update: 2013-04-16
description.text: The index of a reciprocal space vector.
name.category id: diffrn_standard_refln
name.object id: index_l
type.container: Single
type.contents: Integer
type.purpose: Number
type.source: Recorded
units.code: none
subclass of: DIFFRN STANDARD REFLN
subclass of: Integer
subclass of: Number
subclass of: Recorded
subclass of: Single

diffrn standards.decay percent
type: Class
pref label: _diffrn_standards.decay_percent
alias.definition id: ['_diffrn_standards_decay_%', '_diffrn_standards.decay_%', '_diffrn_standards_decay_percent']
definition.id: _diffrn_standards.decay_percent
definition.update: 2023-01-13
description.text: The percentage decrease in the mean of the intensities for the standard reflections at the start to the finish of the measurement process. This value affords a measure of the overall decay in crystal quality during measurement. Negative values only occur in exceptional instances where the final intensities are greater than the initial ones. If no measurable decay has occurred, the standard uncertainty should be quoted to indicate the maximum possible value the decay might have. A range of 3 standard uncertainties is considered possible. Thus 0.0(1) would indicate a decay of less than 0.3% or an enhancement of less than 0.3%.
description example.case: ['0.5(1)', '-1(1)', '0.0(2)']
description example.detail: ['Represents a decay between 0.2% and 0.8%.', 'Change in standards between 2% decay and 4% rise.', 'Change in standards between 0.6% decay and 0.6% rise.']
enumeration.range: :100.0
name.category id: diffrn_standards
name.object id: decay_percent
type.container: Single
type.contents: Real
type.purpose: Measurand
type.source: Derived
units.code: none
subclass of: DIFFRN STANDARDS
subclass of: Derived
subclass of: Measurand
subclass of: Real
subclass of: Single

diffrn standards.decay percent su
type: Class
pref label: _diffrn_standards.decay_percent_su
definition.id: _diffrn_standards.decay_percent_su
definition.update: 2023-07-01
description.text: Standard uncertainty of _diffrn_standards.decay_percent.
name.category id: diffrn_standards
name.linked item id: _diffrn_standards.decay_percent
name.object id: decay_percent_su
type.container: Single
type.contents: Real
type.purpose: SU
type.source: Related
units.code: none
subclass of: DIFFRN STANDARDS
subclass of: Real
subclass of: Related
subclass of: SU
subclass of: Single

diffrn standards.interval count
type: Class
pref label: _diffrn_standards.interval_count
alias.definition id: _diffrn_standards_interval_count
definition.id: _diffrn_standards.interval_count
definition.update: 2023-01-10
description.text: Reflection count between the standard reflection measurements.
enumeration.range: 0:
name.category id: diffrn_standards
name.object id: interval_count
type.container: Single
type.contents: Integer
type.purpose: Number
type.source: Assigned
units.code: none
subclass of: DIFFRN STANDARDS
subclass of: Assigned
subclass of: Integer
subclass of: Number
subclass of: Single

diffrn standards.interval time
type: Class
pref label: _diffrn_standards.interval_time
alias.definition id: _diffrn_standards_interval_time
definition.id: _diffrn_standards.interval_time
definition.update: 2023-01-10
description.text: Time between the standard reflection measurements.
enumeration.range: 0.0:
name.category id: diffrn_standards
name.object id: interval_time
type.container: Single
type.contents: Real
type.purpose: Number
type.source: Assigned
units.code: minutes
subclass of: DIFFRN STANDARDS
subclass of: Assigned
subclass of: Number
subclass of: Real
subclass of: Single

diffrn standards.number
type: Class
pref label: _diffrn_standards.number
alias.definition id: _diffrn_standards_number
definition.id: _diffrn_standards.number
definition.update: 2023-01-10
description.text: Number of unique standard reflections used in measurements.
enumeration.range: 0:
name.category id: diffrn_standards
name.object id: number
type.container: Single
type.contents: Integer
type.purpose: Number
type.source: Assigned
units.code: none
subclass of: DIFFRN STANDARDS
subclass of: Assigned
subclass of: Integer
subclass of: Number
subclass of: Single

diffrn standards.scale su average
type: Class
pref label: _diffrn_standards.scale_su_average
alias.definition id: ['_diffrn_standards_scale_sigma', '_diffrn_standards.scale_sigma', '_diffrn_standards.scale_u', '_diffrn_standards_scale_u']
definition.id: _diffrn_standards.scale_su_average
definition.update: 2023-01-10
description.text: The average standard uncertainty of the individual standard scales applied to the intensity data.
enumeration.range: 0.0:
name.category id: diffrn_standards
name.object id: scale_su_average
type.container: Single
type.contents: Real
type.purpose: Measurand
type.source: Derived
units.code: none
subclass of: DIFFRN STANDARDS
subclass of: Derived
subclass of: Measurand
subclass of: Real
subclass of: Single

diffrn standards.scale su average su
type: Class
pref label: _diffrn_standards.scale_su_average_su
definition.id: _diffrn_standards.scale_su_average_su
definition.update: 2023-07-01
description.text: Standard uncertainty of _diffrn_standards.scale_su_average.
name.category id: diffrn_standards
name.linked item id: _diffrn_standards.scale_su_average
name.object id: scale_su_average_su
type.container: Single
type.contents: Real
type.purpose: SU
type.source: Related
units.code: none
subclass of: DIFFRN STANDARDS
subclass of: Real
subclass of: Related
subclass of: SU
subclass of: Single

display colour.RGB
type: Class
pref label: _display_colour.RGB
definition.id: _display_colour.RGB
definition.update: 2021-03-01
description.text: The red-green-blue intensities, bases 256, for each colour code.
method.expression: With c as display_colour _display_colour.RGB = [ c.red, c.green, c.blue ]
method.purpose: Evaluation
name.category id: display_colour
name.object id: RGB
type.container: List
type.contents: Integer
type.dimension: [3]
type.purpose: Number
type.source: Derived
units.code: none
subclass of: DISPLAY COLOUR
subclass of: Derived
subclass of: Integer
subclass of: List
subclass of: Number

display colour.blue
type: Class
pref label: _display_colour.blue
definition.id: _display_colour.blue
definition.update: 2019-01-09
description.text: Integer value between 0 and 255 giving the intensity of a specific colour component (red, green or blue) for the RGB display colour code.
enumeration.range: 0:255
name.category id: display_colour
name.object id: blue
type.container: Single
type.contents: Integer
type.purpose: Number
type.source: Recorded
units.code: none
subclass of: DISPLAY COLOUR
subclass of: Integer
subclass of: Number
subclass of: Recorded
subclass of: Single

display colour.green
type: Class
pref label: _display_colour.green
definition.id: _display_colour.green
definition.update: 2019-01-09
description.text: Integer value between 0 and 255 giving the intensity of a specific colour component (red, green or blue) for the RGB display colour code.
enumeration.range: 0:255
name.category id: display_colour
name.object id: green
type.container: Single
type.contents: Integer
type.purpose: Number
type.source: Recorded
units.code: none
subclass of: DISPLAY COLOUR
subclass of: Integer
subclass of: Number
subclass of: Recorded
subclass of: Single

display colour.hue
type: Class
pref label: _display_colour.hue
definition.id: _display_colour.hue
definition.update: 2023-02-06
description.text: Colour hue as an enumerated code.
enumeration set.detail: ['[ 000, 000, 000 ]', '[ 255, 255, 255 ]', '[ 192, 192, 192 ]', '[ 192, 192, 192 ]', '[ 211, 211, 211 ]', '[ 112, 128, 144 ]', '[ 136, 139, 141 ]', '[ 000, 000, 255 ]', '[ 176, 224, 230 ]', '[ 000, 000, 205 ]', '[ 025, 025, 112 ]', '[ 000, 000, 128 ]', '[ 065, 105, 225 ]', '[ 135, 206, 235 ]', '[ 070, 130, 180 ]', '[ 064, 224, 208 ]', '[ ., ., . ]', '[ 000, 255, 255 ]', '[ 224, 255, 255 ]', '[ 000, 255, 000 ]', '[ 152, 251, 152 ]', '[ 000, 100, 000 ]', '[ 046, 139, 087 ]', '[ 050, 205, 050 ]', '[ 107, 142, 035 ]', '[ 240, 230, 140 ]', '[ 255, 255, 000 ]', '[ 255, 255, 224 ]', '[ 255, 215, 000 ]', '[ 165, 042, 042 ]', '[ 160, 082, 045 ]', '[ 245, 245, 220 ]', '[ 210, 180, 140 ]', '[ 250, 128, 114 ]', '[ 255, 160, 122 ]', '[ 233, 150, 122 ]', '[ 255, 165, 000 ]', '[ 255, 140, 000 ]', '[ 255, 000, 000 ]', '[ 255, 127, 080 ]', '[ 255, 099, 071 ]', '[ 255, 069, 000 ]', '[ 219, 112, 147 ]', '[ 176, 048, 096 ]', '[ 255, 192, 203 ]', '[ 255, 182, 193 ]', '[ 255, 020, 147 ]', '[ 255, 105, 180 ]', '[ 238, 130, 238 ]', '[ 208, 032, 144 ]', '[ 255, 000, 255 ]', '[ 148, 000, 211 ]', '[ 138, 043, 226 ]']
enumeration set.state: ['black', 'white', 'grey', 'gray', 'grey_light', 'grey_slate', 'grey_steel', 'blue', 'blue_light', 'blue_medium', 'blue_dark', 'blue_navy', 'blue_royal', 'blue_sky', 'blue_steel', 'turquoise', 'colourless', 'cyan', 'cyan_light', 'green', 'green_light', 'green_dark', 'green_sea', 'green_lime', 'green_olive', 'green_khaki', 'yellow', 'yellow_light', 'yellow_gold', 'brown', 'brown_sienna', 'brown_beige', 'brown_tan', 'salmon', 'salmon_light', 'salmon_dark', 'orange', 'orange_dark', 'red', 'red_coral', 'red_tomato', 'red_orange', 'red_violet', 'red_maroon', 'pink', 'pink_light', 'pink_deep', 'pink_hot', 'violet', 'violet_red', 'violet_magenta', 'violet_dark', 'violet_blue']
name.category id: display_colour
name.object id: hue
type.container: Single
type.contents: Word
type.purpose: State
type.source: Assigned
subclass of: DISPLAY COLOUR
subclass of: Assigned
subclass of: Single
subclass of: State
subclass of: Word

display colour.red
type: Class
pref label: _display_colour.red
definition.id: _display_colour.red
definition.update: 2019-01-09
description.text: Integer value between 0 and 255 giving the intensity of a specific colour component (red, green or blue) for the RGB display colour code.
enumeration.range: 0:255
name.category id: display_colour
name.object id: red
type.container: Single
type.contents: Integer
type.purpose: Number
type.source: Recorded
units.code: none
subclass of: DISPLAY COLOUR
subclass of: Integer
subclass of: Number
subclass of: Recorded
subclass of: Single

exptl.crystals number
type: Class
pref label: _exptl.crystals_number
alias.definition id: _exptl_crystals_number
definition.id: _exptl.crystals_number
definition.update: 2021-03-01
description.text: Total number of crystals used in the measurement of intensities.
enumeration.range: 1:
name.category id: exptl
name.object id: crystals_number
type.container: Single
type.contents: Integer
type.purpose: Number
type.source: Recorded
units.code: none
subclass of: EXPTL
subclass of: Integer
subclass of: Number
subclass of: Recorded
subclass of: Single

exptl.method
type: Class
pref label: _exptl.method
definition.id: _exptl.method
definition.update: 2014-06-12
description.text: The method used in the experiment.
description example.case: ['single-crystal x-ray diffraction', 'single-crystal neutron diffraction', 'single-crystal electron diffraction', 'fiber x-ray diffraction', 'fiber neutron diffraction', 'fiber electron diffraction', 'single-crystal joint x-ray and neutron diffraction', 'single-crystal joint x-ray and electron diffraction', 'solution nmr', 'solid-state nmr', 'theoretical model', 'other']
name.category id: exptl
name.object id: method
type.container: Single
type.contents: Text
type.purpose: Describe
type.source: Recorded
subclass of: EXPTL
subclass of: Describe
subclass of: Recorded
subclass of: Single
subclass of: Text

exptl.method details
type: Class
pref label: _exptl.method_details
definition.id: _exptl.method_details
definition.update: 2014-06-12
description.text: A description of special aspects of the experimental method.
description example.case: ['29 structures', 'minimized average structure']
name.category id: exptl
name.object id: method_details
type.container: Single
type.contents: Text
type.purpose: Describe
type.source: Recorded
subclass of: EXPTL
subclass of: Describe
subclass of: Recorded
subclass of: Single
subclass of: Text

exptl.special details
type: Class
pref label: _exptl.special_details
alias.definition id: ['_exptl_special_details', '_exptl.details']
definition.id: _exptl.special_details
definition.update: 2012-11-22
description.text: Details of the experiment prior to intensity measurement. See also _exptl_crystal.preparation
name.category id: exptl
name.object id: special_details
type.container: Single
type.contents: Text
type.purpose: Describe
type.source: Recorded
subclass of: EXPTL
subclass of: Describe
subclass of: Recorded
subclass of: Single
subclass of: Text

exptl.transmission factor max
type: Class
pref label: _exptl.transmission_factor_max
alias.definition id: _exptl_transmission_factor_max
definition.id: _exptl.transmission_factor_max
definition.update: 2013-04-11
description.text: The calculated maximum value of the transmission factor for the specimen. Its value does not include the effects of absorption in the specimen mount. The presence of this item does not imply that the structure factors have been corrected for absorption. For the applied correction see _exptl_absorpt.correction_T_max.
enumeration.range: 0.0:1.0
name.category id: exptl
name.object id: transmission_factor_max
type.container: Single
type.contents: Real
type.purpose: Measurand
type.source: Derived
units.code: none
subclass of: EXPTL
subclass of: Derived
subclass of: Measurand
subclass of: Real
subclass of: Single

exptl.transmission factor max su
type: Class
pref label: _exptl.transmission_factor_max_su
definition.id: _exptl.transmission_factor_max_su
definition.update: 2023-07-01
description.text: Standard uncertainty of _exptl.transmission_factor_max.
name.category id: exptl
name.linked item id: _exptl.transmission_factor_max
name.object id: transmission_factor_max_su
type.container: Single
type.contents: Real
type.purpose: SU
type.source: Related
units.code: none
subclass of: EXPTL
subclass of: Real
subclass of: Related
subclass of: SU
subclass of: Single

exptl.transmission factor min
type: Class
pref label: _exptl.transmission_factor_min
alias.definition id: _exptl_transmission_factor_min
definition.id: _exptl.transmission_factor_min
definition.update: 2013-04-11
description.text: The calculated minimum value of the transmission factor for the specimen. Its value does not include the effects of absorption in the specimen mount. The presence of this item does not imply that the structure factors have been corrected for absorption. For the applied correction see _exptl_absorpt.correction_T_min.
enumeration.range: 0.0:1.0
name.category id: exptl
name.object id: transmission_factor_min
type.container: Single
type.contents: Real
type.purpose: Measurand
type.source: Derived
units.code: none
subclass of: EXPTL
subclass of: Derived
subclass of: Measurand
subclass of: Real
subclass of: Single

exptl.transmission factor min su
type: Class
pref label: _exptl.transmission_factor_min_su
definition.id: _exptl.transmission_factor_min_su
definition.update: 2023-07-01
description.text: Standard uncertainty of _exptl.transmission_factor_min.
name.category id: exptl
name.linked item id: _exptl.transmission_factor_min
name.object id: transmission_factor_min_su
type.container: Single
type.contents: Real
type.purpose: SU
type.source: Related
units.code: none
subclass of: EXPTL
subclass of: Real
subclass of: Related
subclass of: SU
subclass of: Single

exptl absorpt.coefficient mu
type: Class
pref label: _exptl_absorpt.coefficient_mu
alias.definition id: ['_exptl_absorpt_coefficient_mu', '_exptl.absorpt_coefficient_mu']
definition.id: _exptl_absorpt.coefficient_mu
definition.update: 2023-06-25
description.text: Linear absorption coefficient, μ, calculated from the atomic content of the cell, the density and the radiation wavelength.
enumeration.range: 0.0:
name.category id: exptl_absorpt
name.object id: coefficient_mu
type.container: Single
type.contents: Real
type.purpose: Measurand
type.source: Derived
units.code: reciprocal_millimetres
subclass of: EXPTL ABSORPT
subclass of: Derived
subclass of: Measurand
subclass of: Real
subclass of: Single

exptl absorpt.coefficient mu su
type: Class
pref label: _exptl_absorpt.coefficient_mu_su
definition.id: _exptl_absorpt.coefficient_mu_su
definition.update: 2023-07-01
description.text: Standard uncertainty of _exptl_absorpt.coefficient_mu.
name.category id: exptl_absorpt
name.linked item id: _exptl_absorpt.coefficient_mu
name.object id: coefficient_mu_su
type.container: Single
type.contents: Real
type.purpose: SU
type.source: Related
units.code: reciprocal_millimetres
subclass of: EXPTL ABSORPT
subclass of: Real
subclass of: Related
subclass of: SU
subclass of: Single

exptl absorpt.correction T max
type: Class
pref label: _exptl_absorpt.correction_T_max
alias.definition id: ['_exptl_absorpt_correction_T_max', '_exptl.absorpt_correction_T_max']
definition.id: _exptl_absorpt.correction_T_max
definition.update: 2012-11-22
description.text: Maximum transmission factor for the crystal and radiation applied to the measured intensities, it includes the correction for absorption by the specimen mount and diffractometer as well as by the specimen itself. These values give the transmission (T) factor by which measured intensities have been REDUCED due to absorption. Sometimes referred to as absorption correction A or 1/A* (see "Crystal Structure Analysis for Chemists and Biologists" by J.P. Glusker et al., Wiley)
enumeration.range: 0.0:1.0
name.category id: exptl_absorpt
name.object id: correction_T_max
type.container: Single
type.contents: Real
type.purpose: Number
type.source: Recorded
units.code: none
subclass of: EXPTL ABSORPT
subclass of: Number
subclass of: Real
subclass of: Recorded
subclass of: Single

exptl absorpt.correction T min
type: Class
pref label: _exptl_absorpt.correction_T_min
alias.definition id: ['_exptl_absorpt_correction_T_min', '_exptl.absorpt_correction_T_min']
definition.id: _exptl_absorpt.correction_T_min
definition.update: 2021-08-15
description.text: Minimum transmission factor for the crystal and radiation applied to the measured intensities, it includes the correction for absorption by the specimen mount and diffractometer as well as by the specimen itself. These values give the transmission (T) factor by which measured intensities have been REDUCED due to absorption. Sometimes referred to as absorption correction A or 1/A* (see "Crystal Structure Analysis for Chemists and Biologists" by J.P. Glusker et al., Wiley)
enumeration.range: 0.0:1.0
name.category id: exptl_absorpt
name.object id: correction_T_min
type.container: Single
type.contents: Real
type.purpose: Number
type.source: Recorded
units.code: none
subclass of: EXPTL ABSORPT
subclass of: Number
subclass of: Real
subclass of: Recorded
subclass of: Single

exptl absorpt.correction type
type: Class
pref label: _exptl_absorpt.correction_type
alias.definition id: ['_exptl_absorpt_correction_type', '_exptl.absorpt_correction_type']
definition.id: _exptl_absorpt.correction_type
definition.update: 2023-01-13
description.text: Code identifying the absorption correction type and method. The 'empirical' approach should NOT be used if more detailed information on the crystal shape is available.
enumeration set.detail: ['Analytical from crystal shape.', 'Cylindrical.', 'Empirical from intensities.', 'Gaussian from crystal shape.', 'Integration from crystal shape.', 'Symmetry-related measurements.', 'No absorption correction applied.', 'Numerical from crystal shape.', 'Psi-scan corrections.', 'Refined from delta-F.', 'Spherical.']
enumeration set.state: ['analytical', 'cylinder', 'empirical', 'gaussian', 'integration', 'multi-scan', 'none', 'numerical', 'psi-scan', 'refdelf', 'sphere']
name.category id: exptl_absorpt
name.object id: correction_type
type.container: Single
type.contents: Text
type.purpose: State
type.source: Assigned
subclass of: EXPTL ABSORPT
subclass of: Assigned
subclass of: Single
subclass of: State
subclass of: Text

exptl absorpt.process details
type: Class
pref label: _exptl_absorpt.process_details
alias.definition id: ['_exptl_absorpt_process_details', '_exptl.absorpt_process_details']
definition.id: _exptl_absorpt.process_details
definition.update: 2012-11-22
description.text: Description of the absorption correction process applied to the measured intensities. A literature reference should be supplied for psi-scan or multi-scan techniques.
description example.case: ['Tompa analytical', 'MolEN (Fair, 1990)', '(North, Phillips & Mathews, 1968)']
name.category id: exptl_absorpt
name.object id: process_details
type.container: Single
type.contents: Text
type.purpose: Describe
type.source: Recorded
subclass of: EXPTL ABSORPT
subclass of: Describe
subclass of: Recorded
subclass of: Single
subclass of: Text

exptl absorpt.special details
type: Class
pref label: _exptl_absorpt.special_details
alias.definition id: _exptl_absorpt_special_details
definition.id: _exptl_absorpt.special_details
definition.update: 2022-12-03
description.text: Details of the absorption correction process applied to the measured intensities that cannot otherwise be given using other data items from the EXPTL_ABSORPT category.
description example.case: ['\n X-ray beam inhomogeneity and goniometer imperfection account for much\n of the difference between estimated values of Tmin and Tmax and the\n _exptl_absorpt_correction_ values.', '\n Neutron linear absorption coefficient is wavelength dependent. The\n value of 0.2216 (mm^-1^) shown in _exptl_absorpt_coefficient_mu is the\n sample absorption coefficient for a neutron wavelength at 1.0 Å.']
description example.detail: ['\n Text modified from:\n Petty, Anthony J. et al. Computationally aided design of a high-\n performance organic semiconductor: the development of a universal\n crystal engineering core. Chemical Science, 2019\n https://doi.org/10.1039/C9SC02930C\n COD 1552381', '\n Text modified from:\n Lengyel, Jeff et al. Antiferroelectric Phase Transition in a\n Proton-Transfer Salt of Squaric Acid and 2,3-Dimethylpyrazine.\n Journal of the American Chemical Society, 2019, 141, 16279-16287\n https://doi.org/10.1021/jacs.9b04473\n COD 4127699']
name.category id: exptl_absorpt
name.object id: special_details
type.container: Single
type.contents: Text
type.purpose: Describe
type.source: Recorded
subclass of: EXPTL ABSORPT
subclass of: Describe
subclass of: Recorded
subclass of: Single
subclass of: Text

exptl crystal.F 000
type: Class
pref label: _exptl_crystal.F_000
alias.definition id: _exptl_crystal_F_000
definition.id: _exptl_crystal.F_000
definition.update: 2023-02-02
description.text: Number of electrons in the crystal unit cell contributing to F(000). It may contain dispersion contributions, and is calculated as F(000) = [ (sum f~r~)^2^ + (sum f~i~)^2^ ]^1/2^ f~r~ = real part of the scattering factors at θ = 0 f~i~ = imaginary part of the scattering factors at θ = 0 the sum is taken over each atom in the unit cell For X-rays, non-dispersive F(000) is a positive number and counts the effective number of electrons in the unit cell; for neutrons, non-dispersive F(000) (which may be negative) counts the total nuclear scattering power in the unit cell. See https://dictionary.iucr.org/F(000)
method.expression: If (_diffrn_radiation.probe == "neutron") _units.code = "femtometres" Else If (_diffrn_radiation.probe == "electron") _units.code = "volts" Else _units.code = "electrons"
method.purpose: Definition
name.category id: exptl_crystal
name.object id: F_000
type.container: Single
type.contents: Real
type.purpose: Number
type.source: Recorded
subclass of: EXPTL CRYSTAL
subclass of: Number
subclass of: Real
subclass of: Recorded
subclass of: Single

exptl crystal.colour
type: Class
pref label: _exptl_crystal.colour
alias.definition id: _exptl_crystal_colour
definition.id: _exptl_crystal.colour
definition.update: 2023-01-12
description.text: Colour description of the crystal. Data items from EXPTL_CRYSTAL_APPEARANCE category should be used in preference to this item when possible.
description example.case: ['translucent pale green', 'dark yellow', 'metallic blue', 'red', 'colourless', 'dichroic dark purple/pale blue']
method.expression: default_value = "" With c as exptl_crystal_appearance { if (not Is_missing(c.general)) default_value = c.general if (not Is_missing(c.intensity)) { if (len(default_value) > 0) default_value = default_value + " " default_value = default_value + c.intensity } if (not Is_missing(c.hue)) { if (len(default_value) > 0) default_value = default_value + " " default_value = default_value + c.hue } } if (len(default_value) > 0) _enumeration.default = default_value
method.purpose: Definition
name.category id: exptl_crystal
name.object id: colour
type.container: Single
type.contents: Text
type.purpose: Composite
type.source: Derived
subclass of: EXPTL CRYSTAL
subclass of: Composite
subclass of: Derived
subclass of: Single
subclass of: Text

exptl crystal.density diffrn
type: Class
pref label: _exptl_crystal.density_diffrn
alias.definition id: _exptl_crystal_density_diffrn
definition.id: _exptl_crystal.density_diffrn
definition.update: 2012-11-22
description.text: Crystal density calculated from crystal unit cell and atomic content.
enumeration.range: 0.0:
method.expression: _exptl_crystal.density_diffrn = 1.6605 * _cell.atomic_mass / _cell.volume
method.purpose: Evaluation
name.category id: exptl_crystal
name.object id: density_diffrn
type.container: Single
type.contents: Real
type.purpose: Measurand
type.source: Derived
units.code: megagrams_per_metre_cubed
subclass of: EXPTL CRYSTAL
subclass of: Derived
subclass of: Measurand
subclass of: Real
subclass of: Single

exptl crystal.density diffrn su
type: Class
pref label: _exptl_crystal.density_diffrn_su
definition.id: _exptl_crystal.density_diffrn_su
definition.update: 2023-07-01
description.text: Standard uncertainty of _exptl_crystal.density_diffrn.
name.category id: exptl_crystal
name.linked item id: _exptl_crystal.density_diffrn
name.object id: density_diffrn_su
type.container: Single
type.contents: Real
type.purpose: SU
type.source: Related
units.code: megagrams_per_metre_cubed
subclass of: EXPTL CRYSTAL
subclass of: Real
subclass of: Related
subclass of: SU
subclass of: Single

exptl crystal.density meas
type: Class
pref label: _exptl_crystal.density_meas
alias.definition id: _exptl_crystal_density_meas
definition.id: _exptl_crystal.density_meas
definition.update: 2012-11-22
description.text: Crystal density measured using standard chemical and physical methods.
enumeration.range: 0.0:
name.category id: exptl_crystal
name.object id: density_meas
type.container: Single
type.contents: Real
type.purpose: Measurand
type.source: Recorded
units.code: megagrams_per_metre_cubed
subclass of: EXPTL CRYSTAL
subclass of: Measurand
subclass of: Real
subclass of: Recorded
subclass of: Single

exptl crystal.density meas gt
type: Class
pref label: _exptl_crystal.density_meas_gt
alias.definition id: _exptl_crystal_density_meas_gt
definition.id: _exptl_crystal.density_meas_gt
definition.update: 2021-11-09
description.text: The value above which the density measured using standard chemical and physical methods lies. This item is used only when _exptl_crystal.density_meas cannot be employed. It is intended for use in reporting information in databases and archives which would be misleading if reported otherwise.
enumeration.range: 0.0:
name.category id: exptl_crystal
name.object id: density_meas_gt
type.container: Single
type.contents: Real
type.purpose: Number
type.source: Recorded
units.code: megagrams_per_metre_cubed
subclass of: EXPTL CRYSTAL
subclass of: Number
subclass of: Real
subclass of: Recorded
subclass of: Single

exptl crystal.density meas lt
type: Class
pref label: _exptl_crystal.density_meas_lt
alias.definition id: _exptl_crystal_density_meas_lt
definition.id: _exptl_crystal.density_meas_lt
definition.update: 2021-11-09
description.text: The value below which the density measured using standard chemical and physical methods lies. This item is used only when _exptl_crystal.density_meas cannot be employed. It is intended for use in reporting information in databases and archives which would be misleading if reported otherwise.
enumeration.range: 0.0:
name.category id: exptl_crystal
name.object id: density_meas_lt
type.container: Single
type.contents: Real
type.purpose: Number
type.source: Recorded
units.code: megagrams_per_metre_cubed
subclass of: EXPTL CRYSTAL
subclass of: Number
subclass of: Real
subclass of: Recorded
subclass of: Single

exptl crystal.density meas su
type: Class
pref label: _exptl_crystal.density_meas_su
alias.definition id: ['_exptl_crystal_density_meas_su', '_exptl_crystal.density_meas_esd']
definition.id: _exptl_crystal.density_meas_su
definition.update: 2021-03-03
description.text: Standard uncertainty of the crystal density measured using standard chemical and physical methods.
name.category id: exptl_crystal
name.linked item id: _exptl_crystal.density_meas
name.object id: density_meas_su
type.container: Single
type.contents: Real
type.purpose: SU
type.source: Related
units.code: megagrams_per_metre_cubed
subclass of: EXPTL CRYSTAL
subclass of: Real
subclass of: Related
subclass of: SU
subclass of: Single

exptl crystal.density meas temp
type: Class
pref label: _exptl_crystal.density_meas_temp
alias.definition id: _exptl_crystal_density_meas_temp
definition.id: _exptl_crystal.density_meas_temp
definition.update: 2012-11-22
description.text: Temperature at which _exptl_crystal.density_meas was determined.
enumeration.range: 0.0:
name.category id: exptl_crystal
name.object id: density_meas_temp
type.container: Single
type.contents: Real
type.purpose: Measurand
type.source: Recorded
units.code: kelvins
subclass of: EXPTL CRYSTAL
subclass of: Measurand
subclass of: Real
subclass of: Recorded
subclass of: Single

exptl crystal.density meas temp gt
type: Class
pref label: _exptl_crystal.density_meas_temp_gt
alias.definition id: _exptl_crystal_density_meas_temp_gt
definition.id: _exptl_crystal.density_meas_temp_gt
definition.update: 2021-11-09
description.text: Temperature above which the measured density was determined. This item is used only when _exptl_crystal.density_meas_temp cannot be employed. It is intended for use in reporting values from databases which would be misleading if reported otherwise.
enumeration.range: 0.0:
name.category id: exptl_crystal
name.object id: density_meas_temp_gt
type.container: Single
type.contents: Real
type.purpose: Number
type.source: Recorded
units.code: kelvins
subclass of: EXPTL CRYSTAL
subclass of: Number
subclass of: Real
subclass of: Recorded
subclass of: Single

exptl crystal.density meas temp lt
type: Class
pref label: _exptl_crystal.density_meas_temp_lt
alias.definition id: _exptl_crystal_density_meas_temp_lt
definition.id: _exptl_crystal.density_meas_temp_lt
definition.update: 2021-11-09
description.text: Temperature below which the measured density was determined. This item is used only when _exptl_crystal.density_meas_temp cannot be employed. It is intended for use in reporting values from databases which would be misleading if reported otherwise.
enumeration.range: 0.0:
name.category id: exptl_crystal
name.object id: density_meas_temp_lt
type.container: Single
type.contents: Real
type.purpose: Number
type.source: Recorded
units.code: kelvins
subclass of: EXPTL CRYSTAL
subclass of: Number
subclass of: Real
subclass of: Recorded
subclass of: Single

exptl crystal.density meas temp su
type: Class
pref label: _exptl_crystal.density_meas_temp_su
alias.definition id: ['_exptl_crystal_density_meas_temp_su', '_exptl_crystal.density_meas_temp_esd']
definition.id: _exptl_crystal.density_meas_temp_su
definition.update: 2012-11-22
description.text: Standard uncertainty of the temperature at which _exptl_crystal.density_meas was determined.
name.category id: exptl_crystal
name.linked item id: _exptl_crystal.density_meas_temp
name.object id: density_meas_temp_su
type.container: Single
type.contents: Real
type.purpose: SU
type.source: Related
units.code: kelvins
subclass of: EXPTL CRYSTAL
subclass of: Real
subclass of: Related
subclass of: SU
subclass of: Single

exptl crystal.density method
type: Class
pref label: _exptl_crystal.density_method
alias.definition id: _exptl_crystal_density_method
definition.id: _exptl_crystal.density_method
definition.update: 2012-11-22
description.text: Description of method used to measure _exptl_crystal.density_meas.
description example.case: flotation in aqueous KI
name.category id: exptl_crystal
name.object id: density_method
type.container: Single
type.contents: Text
type.purpose: Describe
type.source: Recorded
subclass of: EXPTL CRYSTAL
subclass of: Describe
subclass of: Recorded
subclass of: Single
subclass of: Text

exptl crystal.description
type: Class
pref label: _exptl_crystal.description
alias.definition id: _exptl_crystal_description
definition.id: _exptl_crystal.description
definition.update: 2021-08-18
description.text: Description of the quality and habit of the crystal. The crystal dimensions should be provided using the exptl_crystal.size_* data items.
name.category id: exptl_crystal
name.object id: description
type.container: Single
type.contents: Text
type.purpose: Describe
type.source: Recorded
subclass of: EXPTL CRYSTAL
subclass of: Describe
subclass of: Recorded
subclass of: Single
subclass of: Text

exptl crystal.id
type: Class
pref label: _exptl_crystal.id
alias.definition id: _exptl_crystal_id
definition.id: _exptl_crystal.id
definition.update: 2022-05-09
description.text: Code identifying a crystal.
name.category id: exptl_crystal
name.object id: id
type.container: Single
type.contents: Word
type.purpose: Key
type.source: Assigned
subclass of: EXPTL CRYSTAL
subclass of: Assigned
subclass of: Key
subclass of: Single
subclass of: Word

exptl crystal.preparation
type: Class
pref label: _exptl_crystal.preparation
alias.definition id: _exptl_crystal_preparation
definition.id: _exptl_crystal.preparation
definition.update: 2012-11-22
description.text: Details of crystal growth and preparation of the crystals (e.g. mounting) prior to the intensity measurements.
description example.case: mounted in an argon-filled quartz capillary
name.category id: exptl_crystal
name.object id: preparation
type.container: Single
type.contents: Text
type.purpose: Describe
type.source: Recorded
subclass of: EXPTL CRYSTAL
subclass of: Describe
subclass of: Recorded
subclass of: Single
subclass of: Text

exptl crystal.pressure history
type: Class
pref label: _exptl_crystal.pressure_history
alias.definition id: _exptl_crystal_pressure_history
definition.id: _exptl_crystal.pressure_history
definition.update: 2012-11-22
description.text: Details concerning the pressure history of the crystals.
name.category id: exptl_crystal
name.object id: pressure_history
type.container: Single
type.contents: Text
type.purpose: Describe
type.source: Recorded
subclass of: EXPTL CRYSTAL
subclass of: Describe
subclass of: Recorded
subclass of: Single
subclass of: Text

exptl crystal.recrystallization method
type: Class
pref label: _exptl_crystal.recrystallization_method
alias.definition id: _exptl_crystal_recrystallization_method
definition.id: _exptl_crystal.recrystallization_method
definition.update: 2012-12-11
description.text: Method used to recrystallize the sample. Sufficient details should be given for the procedure to be repeated. Temperatures, solvents, flux or carrier gases with concentrations or pressures and ambient atmosphere details should be given.
name.category id: exptl_crystal
name.object id: recrystallization_method
type.container: Single
type.contents: Text
type.purpose: Describe
type.source: Recorded
subclass of: EXPTL CRYSTAL
subclass of: Describe
subclass of: Recorded
subclass of: Single
subclass of: Text

exptl crystal.size length
type: Class
pref label: _exptl_crystal.size_length
alias.definition id: _exptl_crystal_size_length
definition.id: _exptl_crystal.size_length
definition.update: 2012-11-22
description.text: The length of needle/cylindrical crystals.
enumeration.range: 0.0:
name.category id: exptl_crystal
name.object id: size_length
type.container: Single
type.contents: Real
type.purpose: Measurand
type.source: Recorded
units.code: millimetres
subclass of: EXPTL CRYSTAL
subclass of: Measurand
subclass of: Real
subclass of: Recorded
subclass of: Single

exptl crystal.size length su
type: Class
pref label: _exptl_crystal.size_length_su
definition.id: _exptl_crystal.size_length_su
definition.update: 2023-07-01
description.text: Standard uncertainty of _exptl_crystal.size_length.
name.category id: exptl_crystal
name.linked item id: _exptl_crystal.size_length
name.object id: size_length_su
type.container: Single
type.contents: Real
type.purpose: SU
type.source: Related
units.code: millimetres
subclass of: EXPTL CRYSTAL
subclass of: Real
subclass of: Related
subclass of: SU
subclass of: Single

exptl crystal.size max
type: Class
pref label: _exptl_crystal.size_max
alias.definition id: _exptl_crystal_size_max
definition.id: _exptl_crystal.size_max
definition.update: 2012-11-22
description.text: The maximum dimension of a crystal.
enumeration.range: 0.0:
name.category id: exptl_crystal
name.object id: size_max
type.container: Single
type.contents: Real
type.purpose: Measurand
type.source: Recorded
units.code: millimetres
subclass of: EXPTL CRYSTAL
subclass of: Measurand
subclass of: Real
subclass of: Recorded
subclass of: Single

exptl crystal.size max su
type: Class
pref label: _exptl_crystal.size_max_su
definition.id: _exptl_crystal.size_max_su
definition.update: 2023-07-01
description.text: Standard uncertainty of _exptl_crystal.size_max.
name.category id: exptl_crystal
name.linked item id: _exptl_crystal.size_max
name.object id: size_max_su
type.container: Single
type.contents: Real
type.purpose: SU
type.source: Related
units.code: millimetres
subclass of: EXPTL CRYSTAL
subclass of: Real
subclass of: Related
subclass of: SU
subclass of: Single

exptl crystal.size mid
type: Class
pref label: _exptl_crystal.size_mid
alias.definition id: _exptl_crystal_size_mid
definition.id: _exptl_crystal.size_mid
definition.update: 2023-01-16
description.text: The medial dimension of a crystal.
enumeration.range: 0.0:
name.category id: exptl_crystal
name.object id: size_mid
type.container: Single
type.contents: Real
type.purpose: Measurand
type.source: Recorded
units.code: millimetres
subclass of: EXPTL CRYSTAL
subclass of: Measurand
subclass of: Real
subclass of: Recorded
subclass of: Single

exptl crystal.size mid su
type: Class
pref label: _exptl_crystal.size_mid_su
definition.id: _exptl_crystal.size_mid_su
definition.update: 2023-07-01
description.text: Standard uncertainty of _exptl_crystal.size_mid.
name.category id: exptl_crystal
name.linked item id: _exptl_crystal.size_mid
name.object id: size_mid_su
type.container: Single
type.contents: Real
type.purpose: SU
type.source: Related
units.code: millimetres
subclass of: EXPTL CRYSTAL
subclass of: Real
subclass of: Related
subclass of: SU
subclass of: Single

exptl crystal.size min
type: Class
pref label: _exptl_crystal.size_min
alias.definition id: _exptl_crystal_size_min
definition.id: _exptl_crystal.size_min
definition.update: 2012-11-22
description.text: The minimum dimension of a crystal.
enumeration.range: 0.0:
name.category id: exptl_crystal
name.object id: size_min
type.container: Single
type.contents: Real
type.purpose: Measurand
type.source: Recorded
units.code: millimetres
subclass of: EXPTL CRYSTAL
subclass of: Measurand
subclass of: Real
subclass of: Recorded
subclass of: Single

exptl crystal.size min su
type: Class
pref label: _exptl_crystal.size_min_su
definition.id: _exptl_crystal.size_min_su
definition.update: 2023-07-01
description.text: Standard uncertainty of _exptl_crystal.size_min.
name.category id: exptl_crystal
name.linked item id: _exptl_crystal.size_min
name.object id: size_min_su
type.container: Single
type.contents: Real
type.purpose: SU
type.source: Related
units.code: millimetres
subclass of: EXPTL CRYSTAL
subclass of: Real
subclass of: Related
subclass of: SU
subclass of: Single

exptl crystal.size rad
type: Class
pref label: _exptl_crystal.size_rad
alias.definition id: _exptl_crystal_size_rad
definition.id: _exptl_crystal.size_rad
definition.update: 2012-11-22
description.text: The radius of a spherical or cylindrical crystal.
enumeration.range: 0.0:
name.category id: exptl_crystal
name.object id: size_rad
type.container: Single
type.contents: Real
type.purpose: Measurand
type.source: Recorded
units.code: millimetres
subclass of: EXPTL CRYSTAL
subclass of: Measurand
subclass of: Real
subclass of: Recorded
subclass of: Single

exptl crystal.size rad su
type: Class
pref label: _exptl_crystal.size_rad_su
definition.id: _exptl_crystal.size_rad_su
definition.update: 2023-07-01
description.text: Standard uncertainty of _exptl_crystal.size_rad.
name.category id: exptl_crystal
name.linked item id: _exptl_crystal.size_rad
name.object id: size_rad_su
type.container: Single
type.contents: Real
type.purpose: SU
type.source: Related
units.code: millimetres
subclass of: EXPTL CRYSTAL
subclass of: Real
subclass of: Related
subclass of: SU
subclass of: Single

exptl crystal.thermal history
type: Class
pref label: _exptl_crystal.thermal_history
alias.definition id: _exptl_crystal_thermal_history
definition.id: _exptl_crystal.thermal_history
definition.update: 2012-11-22
description.text: Details concerning the thermal history of the crystals.
name.category id: exptl_crystal
name.object id: thermal_history
type.container: Single
type.contents: Text
type.purpose: Describe
type.source: Recorded
subclass of: EXPTL CRYSTAL
subclass of: Describe
subclass of: Recorded
subclass of: Single
subclass of: Text

exptl crystal appearance.general
type: Class
pref label: _exptl_crystal_appearance.general
alias.definition id: ['_exptl_crystal_colour_lustre', '_exptl_crystal.colour_lustre']
definition.id: _exptl_crystal_appearance.general
definition.update: 2021-11-04
description.text: Appearance of the crystal as prescribed state codes. Note that 'dull' and 'clear' should no longer be used.
enumeration set.state: ['metallic', 'lustrous', 'transparent', 'translucent', 'opaque', 'dull', 'clear', '.']
name.category id: exptl_crystal_appearance
name.object id: general
type.container: Single
type.contents: Word
type.purpose: State
type.source: Assigned
subclass of: EXPTL CRYSTAL APPEARANCE
subclass of: Assigned
subclass of: Single
subclass of: State
subclass of: Word

exptl crystal appearance.hue
type: Class
pref label: _exptl_crystal_appearance.hue
alias.definition id: ['_exptl_crystal_colour_primary', '_exptl_crystal.colour_primary']
definition.id: _exptl_crystal_appearance.hue
definition.update: 2021-11-04
description.text: Colour hue of the crystals as prescribed state codes.
enumeration set.detail: ['[ 000, 000, 000 ]', '[ 255, 255, 255 ]', '[ 192, 192, 192 ]', '[ 192, 192, 192 ]', '[ 211, 211, 211 ]', '[ 112, 128, 144 ]', '[ 136, 139, 141 ]', '[ 000, 000, 255 ]', '[ 176, 224, 230 ]', '[ 000, 000, 205 ]', '[ 025, 025, 112 ]', '[ 000, 000, 128 ]', '[ 065, 105, 225 ]', '[ 135, 206, 235 ]', '[ 070, 130, 180 ]', '[ 064, 224, 208 ]', '[ ., ., . ]', '[ 000, 255, 255 ]', '[ 224, 255, 255 ]', '[ 000, 255, 000 ]', '[ 152, 251, 152 ]', '[ 000, 100, 000 ]', '[ 046, 139, 087 ]', '[ 050, 205, 050 ]', '[ 107, 142, 035 ]', '[ 240, 230, 140 ]', '[ 255, 255, 000 ]', '[ 255, 255, 224 ]', '[ 255, 215, 000 ]', '[ 165, 042, 042 ]', '[ 160, 082, 045 ]', '[ 245, 245, 220 ]', '[ 210, 180, 140 ]', '[ 250, 128, 114 ]', '[ 255, 160, 122 ]', '[ 233, 150, 122 ]', '[ 255, 165, 000 ]', '[ 255, 140, 000 ]', '[ 255, 000, 000 ]', '[ 255, 127, 080 ]', '[ 255, 099, 071 ]', '[ 255, 069, 000 ]', '[ 219, 112, 147 ]', '[ 176, 048, 096 ]', '[ 255, 192, 203 ]', '[ 255, 182, 193 ]', '[ 255, 020, 147 ]', '[ 255, 105, 180 ]', '[ 238, 130, 238 ]', '[ 208, 032, 144 ]', '[ 255, 000, 255 ]', '[ 148, 000, 211 ]', '[ 138, 043, 226 ]']
enumeration set.state: ['black', 'white', 'grey', 'gray', 'grey_light', 'grey_slate', 'grey_steel', 'blue', 'blue_light', 'blue_medium', 'blue_dark', 'blue_navy', 'blue_royal', 'blue_sky', 'blue_steel', 'turquoise', 'colourless', 'cyan', 'cyan_light', 'green', 'green_light', 'green_dark', 'green_sea', 'green_lime', 'green_olive', 'green_khaki', 'yellow', 'yellow_light', 'yellow_gold', 'brown', 'brown_sienna', 'brown_beige', 'brown_tan', 'salmon', 'salmon_light', 'salmon_dark', 'orange', 'orange_dark', 'red', 'red_coral', 'red_tomato', 'red_orange', 'red_violet', 'red_maroon', 'pink', 'pink_light', 'pink_deep', 'pink_hot', 'violet', 'violet_red', 'violet_magenta', 'violet_dark', 'violet_blue']
name.category id: exptl_crystal_appearance
name.object id: hue
type.container: Single
type.contents: Word
type.purpose: State
type.source: Assigned
subclass of: EXPTL CRYSTAL APPEARANCE
subclass of: Assigned
subclass of: Single
subclass of: State
subclass of: Word

exptl crystal appearance.intensity
type: Class
pref label: _exptl_crystal_appearance.intensity
alias.definition id: ['_exptl_crystal_colour_modifier', '_exptl_crystal.colour_modifier']
definition.id: _exptl_crystal_appearance.intensity
definition.update: 2021-11-04
description.text: Colour intensity of the crystal as prescribed state codes.
enumeration set.state: ['dark', 'light', 'intense', 'pale', 'whitish', 'blackish', 'greyish', 'grayish', 'brownish', 'reddish', 'pinkish', 'orangish', 'yellowish', 'greenish', 'bluish', '.']
name.category id: exptl_crystal_appearance
name.object id: intensity
type.container: Single
type.contents: Word
type.purpose: State
type.source: Assigned
subclass of: EXPTL CRYSTAL APPEARANCE
subclass of: Assigned
subclass of: Single
subclass of: State
subclass of: Word

exptl crystal face.diffr chi
type: Class
pref label: _exptl_crystal_face.diffr_chi
alias.definition id: _exptl_crystal_face_diffr_chi
definition.id: _exptl_crystal_face.diffr_chi
definition.update: 2013-04-15
description.text: Diffractometer angle setting when the perpendicular to the specified crystal face is aligned along a specified direction (e.g. the bisector of the incident and reflected beams in an optical goniometer.
enumeration.range: -180.0:180.0
name.category id: exptl_crystal_face
name.object id: diffr_chi
type.container: Single
type.contents: Real
type.purpose: Measurand
type.source: Recorded
units.code: degrees
subclass of: EXPTL CRYSTAL FACE
subclass of: Measurand
subclass of: Real
subclass of: Recorded
subclass of: Single

exptl crystal face.diffr chi su
type: Class
pref label: _exptl_crystal_face.diffr_chi_su
definition.id: _exptl_crystal_face.diffr_chi_su
definition.update: 2023-07-01
description.text: Standard uncertainty of _exptl_crystal_face.diffr_chi.
name.category id: exptl_crystal_face
name.linked item id: _exptl_crystal_face.diffr_chi
name.object id: diffr_chi_su
type.container: Single
type.contents: Real
type.purpose: SU
type.source: Related
units.code: degrees
subclass of: EXPTL CRYSTAL FACE
subclass of: Real
subclass of: Related
subclass of: SU
subclass of: Single

exptl crystal face.diffr kappa
type: Class
pref label: _exptl_crystal_face.diffr_kappa
alias.definition id: _exptl_crystal_face_diffr_kappa
definition.id: _exptl_crystal_face.diffr_kappa
definition.update: 2013-04-15
description.text: Diffractometer angle setting when the perpendicular to the specified crystal face is aligned along a specified direction (e.g. the bisector of the incident and reflected beams in an optical goniometer.
enumeration.range: -180.0:180.0
name.category id: exptl_crystal_face
name.object id: diffr_kappa
type.container: Single
type.contents: Real
type.purpose: Measurand
type.source: Recorded
units.code: degrees
subclass of: EXPTL CRYSTAL FACE
subclass of: Measurand
subclass of: Real
subclass of: Recorded
subclass of: Single

exptl crystal face.diffr kappa su
type: Class
pref label: _exptl_crystal_face.diffr_kappa_su
definition.id: _exptl_crystal_face.diffr_kappa_su
definition.update: 2023-07-01
description.text: Standard uncertainty of _exptl_crystal_face.diffr_kappa.
name.category id: exptl_crystal_face
name.linked item id: _exptl_crystal_face.diffr_kappa
name.object id: diffr_kappa_su
type.container: Single
type.contents: Real
type.purpose: SU
type.source: Related
units.code: degrees
subclass of: EXPTL CRYSTAL FACE
subclass of: Real
subclass of: Related
subclass of: SU
subclass of: Single

exptl crystal face.diffr phi
type: Class
pref label: _exptl_crystal_face.diffr_phi
alias.definition id: _exptl_crystal_face_diffr_phi
definition.id: _exptl_crystal_face.diffr_phi
definition.update: 2013-04-15
description.text: Diffractometer angle setting when the perpendicular to the specified crystal face is aligned along a specified direction (e.g. the bisector of the incident and reflected beams in an optical goniometer.
enumeration.range: -180.0:180.0
name.category id: exptl_crystal_face
name.object id: diffr_phi
type.container: Single
type.contents: Real
type.purpose: Measurand
type.source: Recorded
units.code: degrees
subclass of: EXPTL CRYSTAL FACE
subclass of: Measurand
subclass of: Real
subclass of: Recorded
subclass of: Single

exptl crystal face.diffr phi su
type: Class
pref label: _exptl_crystal_face.diffr_phi_su
definition.id: _exptl_crystal_face.diffr_phi_su
definition.update: 2023-07-01
description.text: Standard uncertainty of _exptl_crystal_face.diffr_phi.
name.category id: exptl_crystal_face
name.linked item id: _exptl_crystal_face.diffr_phi
name.object id: diffr_phi_su
type.container: Single
type.contents: Real
type.purpose: SU
type.source: Related
units.code: degrees
subclass of: EXPTL CRYSTAL FACE
subclass of: Real
subclass of: Related
subclass of: SU
subclass of: Single

exptl crystal face.diffr psi
type: Class
pref label: _exptl_crystal_face.diffr_psi
alias.definition id: _exptl_crystal_face_diffr_psi
definition.id: _exptl_crystal_face.diffr_psi
definition.update: 2013-04-15
description.text: Diffractometer angle setting when the perpendicular to the specified crystal face is aligned along a specified direction (e.g. the bisector of the incident and reflected beams in an optical goniometer.
enumeration.range: -180.0:180.0
name.category id: exptl_crystal_face
name.object id: diffr_psi
type.container: Single
type.contents: Real
type.purpose: Measurand
type.source: Recorded
units.code: degrees
subclass of: EXPTL CRYSTAL FACE
subclass of: Measurand
subclass of: Real
subclass of: Recorded
subclass of: Single

exptl crystal face.diffr psi su
type: Class
pref label: _exptl_crystal_face.diffr_psi_su
definition.id: _exptl_crystal_face.diffr_psi_su
definition.update: 2023-07-01
description.text: Standard uncertainty of _exptl_crystal_face.diffr_psi.
name.category id: exptl_crystal_face
name.linked item id: _exptl_crystal_face.diffr_psi
name.object id: diffr_psi_su
type.container: Single
type.contents: Real
type.purpose: SU
type.source: Related
units.code: degrees
subclass of: EXPTL CRYSTAL FACE
subclass of: Real
subclass of: Related
subclass of: SU
subclass of: Single

exptl crystal face.hkl
type: Class
pref label: _exptl_crystal_face.hkl
definition.id: _exptl_crystal_face.hkl
definition.update: 2021-03-01
description.text: Miller indices of the crystal face.
method.expression: With f as exptl_crystal_face _exptl_crystal_face.hkl = [f.index_h, f.index_h, f.index_l]
method.purpose: Evaluation
name.category id: exptl_crystal_face
name.object id: hkl
type.container: Matrix
type.contents: Integer
type.dimension: [3]
type.purpose: Number
type.source: Derived
units.code: none
subclass of: EXPTL CRYSTAL FACE
subclass of: Derived
subclass of: Integer
subclass of: Matrix
subclass of: Number

exptl crystal face.index h
type: Class
pref label: _exptl_crystal_face.index_h
alias.definition id: _exptl_crystal_face_index_h
definition.id: _exptl_crystal_face.index_h
definition.update: 2013-04-16
description.text: The index of a reciprocal space vector.
name.category id: exptl_crystal_face
name.object id: index_h
type.container: Single
type.contents: Integer
type.purpose: Number
type.source: Recorded
units.code: none
subclass of: EXPTL CRYSTAL FACE
subclass of: Integer
subclass of: Number
subclass of: Recorded
subclass of: Single

exptl crystal face.index k
type: Class
pref label: _exptl_crystal_face.index_k
alias.definition id: _exptl_crystal_face_index_k
definition.id: _exptl_crystal_face.index_k
definition.update: 2013-04-16
description.text: The index of a reciprocal space vector.
name.category id: exptl_crystal_face
name.object id: index_k
type.container: Single
type.contents: Integer
type.purpose: Number
type.source: Recorded
units.code: none
subclass of: EXPTL CRYSTAL FACE
subclass of: Integer
subclass of: Number
subclass of: Recorded
subclass of: Single

exptl crystal face.index l
type: Class
pref label: _exptl_crystal_face.index_l
alias.definition id: _exptl_crystal_face_index_l
definition.id: _exptl_crystal_face.index_l
definition.update: 2013-04-16
description.text: The index of a reciprocal space vector.
name.category id: exptl_crystal_face
name.object id: index_l
type.container: Single
type.contents: Integer
type.purpose: Number
type.source: Recorded
units.code: none
subclass of: EXPTL CRYSTAL FACE
subclass of: Integer
subclass of: Number
subclass of: Recorded
subclass of: Single

exptl crystal face.perp dist
type: Class
pref label: _exptl_crystal_face.perp_dist
alias.definition id: _exptl_crystal_face_perp_dist
definition.id: _exptl_crystal_face.perp_dist
definition.update: 2012-11-22
description.text: Perpendicular distance of face to the centre of rotation of the crystal.
enumeration.range: 0.0:
name.category id: exptl_crystal_face
name.object id: perp_dist
type.container: Single
type.contents: Real
type.purpose: Measurand
type.source: Recorded
units.code: millimetres
subclass of: EXPTL CRYSTAL FACE
subclass of: Measurand
subclass of: Real
subclass of: Recorded
subclass of: Single

exptl crystal face.perp dist su
type: Class
pref label: _exptl_crystal_face.perp_dist_su
definition.id: _exptl_crystal_face.perp_dist_su
definition.update: 2023-07-01
description.text: Standard uncertainty of _exptl_crystal_face.perp_dist.
name.category id: exptl_crystal_face
name.linked item id: _exptl_crystal_face.perp_dist
name.object id: perp_dist_su
type.container: Single
type.contents: Real
type.purpose: SU
type.source: Related
units.code: millimetres
subclass of: EXPTL CRYSTAL FACE
subclass of: Real
subclass of: Related
subclass of: SU
subclass of: Single

function.AtomType
type: Class
pref label: _function.AtomType
definition.id: _function.AtomType
definition.update: 2021-10-27
description.text: The function r = AtomType( s ) returns an atom type symbol (element name) from the atom site label.
method.expression: Function AtomType( s :[Single, Word]) { # atom label m = Len(s) n = 1 If (m > 1 and s[1] not in '0123456789') n = 2 If (m > 2 and s[2] in '+-' ) n = 3 If (m > 3 and s[3] in '+-' ) n = 4 AtomType = s[0:n] }
method.purpose: Evaluation
name.category id: function
name.object id: AtomType
type.container: Single
type.contents: Word
type.purpose: Encode
type.source: Assigned
subclass of: FUNCTION
subclass of: Assigned
subclass of: Encode
subclass of: Single
subclass of: Word

function.Closest
type: Class
pref label: _function.Closest
definition.id: _function.Closest
definition.update: 2021-03-03
description.text: The function d = Closest( v, w ) returns the cell translation vector required to obtain the closest cell-translated occurrence of the vector V to the vector W.
method.expression: Function Closest( v :[Matrix, Real], # coord vector to be cell translated w :[Matrix, Real]) { # target vector d = v - w Closest = Int( Mod( 99.5 + d, 1.0 ) - d ) }
method.purpose: Evaluation
name.category id: function
name.object id: Closest
type.container: Matrix
type.contents: Real
type.dimension: [3]
type.purpose: Number
type.source: Derived
units.code: none
subclass of: FUNCTION
subclass of: Derived
subclass of: Matrix
subclass of: Number
subclass of: Real

function.SeitzFromJones
type: Class
pref label: _function.SeitzFromJones
definition.id: _function.SeitzFromJones
definition.update: 2021-03-01
description.text: The function s = SeitzFromJones( j ) returns a 4x4 Seitz matrix from the Jones faithful representation of the equivalent position which is a character string e.g. 1/2+x,-x,z.
method.expression: Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation joneschrs = "123456xyz/,+- " s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]]) axis = 0 sign = 1 inum = 0 do i=0,Len(j)-1 { c = j[i] If (c not in joneschrs) dummy = print('illegal char in symmetry xyz') If (c == ' ') Next If (c == ',') { axis += 1 inum = 0 sign = 1 } Else If (c == '+') sign = +1 Else If (c == '-') sign = -1 Else If (c == 'x') s[axis,0] = sign Else If (c == 'y') s[axis,1] = sign Else If (c == 'z') s[axis,2] = sign Else { If (inum == 0) m = AtoI(c) If (inum == 1 and c != '/') dummy = print('illegal num in symmetry xyz') If (inum == 2) { n = AtoI(c) If(n == 5) dummy = print('illegal translation in symmetry xyz') s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.) sign = 1 } inum += 1 } } SeitzFromJones = s }
method.purpose: Evaluation
name.category id: function
name.object id: SeitzFromJones
type.container: Matrix
type.contents: Real
type.dimension: [4,4]
type.purpose: Number
type.source: Derived
units.code: none
subclass of: FUNCTION
subclass of: Derived
subclass of: Matrix
subclass of: Number
subclass of: Real

function.SymEquiv
type: Class
pref label: _function.SymEquiv
definition.id: _function.SymEquiv
definition.update: 2021-03-01
description.text: The function xyz' = SymEquiv( symop, xyz ) returns a fractional coordinate vector xyz' which is input vector xyz transformed by the input symop 'n_pqr' applied to the symmetry equivalent matrix extracted from the category SPACE_GROUP_SYMOP.
method.expression: Function SymEquiv( c :[Single, Symop], # symop string n_pqr x :[Matrix, Real] ){ # fract coordinate vector s = space_group_symop [ SymKey( c ) ] SymEquiv = s.R * x + s.T + SymLat( c ) }
method.purpose: Evaluation
name.category id: function
name.object id: SymEquiv
type.container: Matrix
type.contents: Real
type.dimension: [3]
type.purpose: Number
type.source: Derived
units.code: none
subclass of: FUNCTION
subclass of: Derived
subclass of: Matrix
subclass of: Number
subclass of: Real

function.SymKey
type: Class
pref label: _function.SymKey
definition.id: _function.SymKey
definition.update: 2021-03-01
description.text: The function m = SymKey( s ) returns an integer index to the Seitz matrices from the character string of the form 'n_pqr'.
enumeration.range: 1:192
method.expression: Function SymKey( s :[Single, Symop]) { # symop string If (s == '.') n = 1 Else n = AtoI(s[0]) SymKey = n # index from 1 }
method.purpose: Evaluation
name.category id: function
name.object id: SymKey
type.container: Single
type.contents: Integer
type.purpose: Number
type.source: Derived
units.code: none
subclass of: FUNCTION
subclass of: Derived
subclass of: Integer
subclass of: Number
subclass of: Single

function.SymLat
type: Class
pref label: _function.SymLat
definition.id: _function.SymLat
definition.update: 2021-03-01
description.text: The function v = SymLat( s ) returns a vector of the cell translations applied to the coordinates from the character string of the form 'n_pqr'. i.e. p-5, q-5, r-5.
method.expression: Function SymLat( s :[Single, Symop]) { # symop string If (s[0] == ' ') v = [ 5, 5, 5 ] Else v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ] SymLat = v - 5 }
method.purpose: Evaluation
name.category id: function
name.object id: SymLat
type.container: Matrix
type.contents: Integer
type.dimension: [3]
type.purpose: Number
type.source: Derived
units.code: none
subclass of: FUNCTION
subclass of: Derived
subclass of: Integer
subclass of: Matrix
subclass of: Number

function.Symop
type: Class
pref label: _function.Symop
definition.id: _function.Symop
definition.update: 2006-06-30
description.text: The function s = Symop( n, t ) returns a character string of the form 'n_pqr' where n is the symmetry equivalent site number and [p,q,r] is the cell translation vector PLUS [5,5,5].
method.expression: Function Symop( n :[Single, Integer], # symmetry equivalent site number t :[List , Integer]) { # cell translation vector d = t + 5 Symop = repr(n) + '_' + repr(d[0]) + repr(d[1]) + repr(d[2]) }
method.purpose: Evaluation
name.category id: function
name.object id: Symop
type.container: Single
type.contents: Symop
type.purpose: Composite
type.source: Derived
subclass of: FUNCTION
subclass of: Composite
subclass of: Derived
subclass of: Single
subclass of: Symop

geom.bond distance incr
type: Class
pref label: _geom.bond_distance_incr
definition.id: _geom.bond_distance_incr
definition.update: 2012-11-22
description.text: Increment added to the bond radii for the atomic species to specify the maximum permitted "bonded" distance between two atom sites.
name.category id: geom
name.object id: bond_distance_incr
type.container: Single
type.contents: Real
type.purpose: Number
type.source: Assigned
units.code: angstroms
subclass of: GEOM
subclass of: Assigned
subclass of: Number
subclass of: Real
subclass of: Single

geom.bond distance min
type: Class
pref label: _geom.bond_distance_min
definition.id: _geom.bond_distance_min
definition.update: 2012-11-22
description.text: Minimum permitted "bonded" distance between two atom sites.
name.category id: geom
name.object id: bond_distance_min
type.container: Single
type.contents: Real
type.purpose: Number
type.source: Assigned
units.code: angstroms
subclass of: GEOM
subclass of: Assigned
subclass of: Number
subclass of: Real
subclass of: Single

geom.contact distance incr
type: Class
pref label: _geom.contact_distance_incr
definition.id: _geom.contact_distance_incr
definition.update: 2012-11-22
description.text: Increment added to the bond radii for the atomic species to specify the maximum permitted "contact" distance between two "non-bonded" atom sites.
name.category id: geom
name.object id: contact_distance_incr
type.container: Single
type.contents: Real
type.purpose: Number
type.source: Assigned
units.code: angstroms
subclass of: GEOM
subclass of: Assigned
subclass of: Number
subclass of: Real
subclass of: Single

geom.contact distance min
type: Class
pref label: _geom.contact_distance_min
definition.id: _geom.contact_distance_min
definition.update: 2012-11-22
description.text: Minimum permitted "contact" distance between two "non-bonded" atom sites.
name.category id: geom
name.object id: contact_distance_min
type.container: Single
type.contents: Real
type.purpose: Number
type.source: Assigned
units.code: angstroms
subclass of: GEOM
subclass of: Assigned
subclass of: Number
subclass of: Real
subclass of: Single

geom.special details
type: Class
pref label: _geom.special_details
alias.definition id: ['_geom_special_details', '_geom.details']
definition.id: _geom.special_details
definition.update: 2012-11-22
description.text: Description of geometry information not covered by the existing data names in the geometry categories, such as least-squares planes.
name.category id: geom
name.object id: special_details
type.container: Single
type.contents: Text
type.purpose: Describe
type.source: Recorded
subclass of: GEOM
subclass of: Describe
subclass of: Recorded
subclass of: Single
subclass of: Text

geom angle.atom site label 1
type: Class
pref label: _geom_angle.atom_site_label_1
alias.definition id: ['_geom_angle_atom_site_label_1', '_geom_angle.atom_site_id_1']
definition.id: _geom_angle.atom_site_label_1
definition.update: 2021-10-25
description.text: This label is a unique identifier for a particular site in the asymmetric unit of the crystal unit cell.
name.category id: geom_angle
name.linked item id: _atom_site.label
name.object id: atom_site_label_1
type.container: Single
type.contents: Word
type.purpose: Link
type.source: Assigned
subclass of: GEOM ANGLE
subclass of: Assigned
subclass of: Link
subclass of: Single
subclass of: Word

geom angle.atom site label 2
type: Class
pref label: _geom_angle.atom_site_label_2
alias.definition id: ['_geom_angle_atom_site_label_2', '_geom_angle.atom_site_id_2']
definition.id: _geom_angle.atom_site_label_2
definition.update: 2019-04-03
description.text: The unique identifier for the vertex atom of the angle.
name.category id: geom_angle
name.linked item id: _atom_site.label
name.object id: atom_site_label_2
type.container: Single
type.contents: Word
type.purpose: Link
type.source: Assigned
subclass of: GEOM ANGLE
subclass of: Assigned
subclass of: Link
subclass of: Single
subclass of: Word

geom angle.atom site label 3
type: Class
pref label: _geom_angle.atom_site_label_3
alias.definition id: ['_geom_angle_atom_site_label_3', '_geom_angle.atom_site_id_3']
definition.id: _geom_angle.atom_site_label_3
definition.update: 2021-10-25
description.text: This label is a unique identifier for a particular site in the asymmetric unit of the crystal unit cell.
name.category id: geom_angle
name.linked item id: _atom_site.label
name.object id: atom_site_label_3
type.container: Single
type.contents: Word
type.purpose: Link
type.source: Assigned
subclass of: GEOM ANGLE
subclass of: Assigned
subclass of: Link
subclass of: Single
subclass of: Word

geom angle.distances
type: Class
pref label: _geom_angle.distances
definition.id: _geom_angle.distances
definition.update: 2012-11-22
description.text: The pair of distances between sites 1 - 2 and 2 - 3.
name.category id: geom_angle
name.object id: distances
type.container: List
type.contents: Real
type.dimension: [2]
type.purpose: Measurand
type.source: Derived
units.code: angstroms
subclass of: GEOM ANGLE
subclass of: Derived
subclass of: List
subclass of: Measurand
subclass of: Real

geom angle.distances su
type: Class
pref label: _geom_angle.distances_su
definition.id: _geom_angle.distances_su
definition.update: 2023-07-01
description.text: Standard uncertainty of _geom_angle.distances.
name.category id: geom_angle
name.linked item id: _geom_angle.distances
name.object id: distances_su
type.container: List
type.contents: Real
type.dimension: [2]
type.purpose: SU
type.source: Related
units.code: angstroms
subclass of: GEOM ANGLE
subclass of: List
subclass of: Real
subclass of: Related
subclass of: SU

geom angle.id
type: Class
pref label: _geom_angle.id
definition.id: _geom_angle.id
definition.update: 2023-02-02
description.text: An arbitrary, unique identifier for the angle formed by the three atoms.
name.category id: geom_angle
name.object id: id
type.container: Single
type.contents: Word
type.purpose: Key
type.source: Derived
subclass of: GEOM ANGLE
subclass of: Derived
subclass of: Key
subclass of: Single
subclass of: Word

geom angle.publ flag
type: Class
pref label: _geom_angle.publ_flag
alias.definition id: _geom_angle_publ_flag
definition.id: _geom_angle.publ_flag
definition.update: 2012-11-22
description.text: Code signals if the angle is referred to in a publication or should be placed in a table of significant angles.
enumeration.default: no
enumeration set.detail: ['Do not include angle in special list.', 'Abbreviation for "no".', 'Do include angle in special list.', 'Abbreviation for "yes".']
enumeration set.state: ['no', 'n', 'yes', 'y']
name.category id: geom_angle
name.object id: publ_flag
type.container: Single
type.contents: Text
type.purpose: State
type.source: Assigned
subclass of: GEOM ANGLE
subclass of: Assigned
subclass of: Single
subclass of: State
subclass of: Text

geom angle.site symmetry 1
type: Class
pref label: _geom_angle.site_symmetry_1
alias.definition id: _geom_angle_site_symmetry_1
definition.id: _geom_angle.site_symmetry_1
definition.update: 2023-06-19
description.text: Data item specifying the symmetry operation codes applied to the atom sites involved in a specific geometric configuration. The symmetry code of each atom site as the symmetry-equivalent position number 'n' and the cell translation number 'pqr'. These numbers are combined to form the code 'n pqr' or n_pqr. The character string n_pqr is composed as follows: n refers to the symmetry operation that is applied to the coordinates stored in _atom_site.fract_xyz. It must match a number given in _space_group_symop.id (or one of its aliases, such as _symmetry_equiv_pos_site_id). p, q and r refer to the translations that are subsequently applied to the symmetry transformed coordinates to generate the atom used in calculating the angle. These translations (x,y,z) are related to (p,q,r) by the relations p = 5 + x q = 5 + y r = 5 + z
description example.case: ['4', '7_645', '.']
description example.detail: ['4th symmetry operation applied.', '7th symm. posn.; +a on x; -b on y.', 'No symmetry or translation to site.']
enumeration.default: 1_555
name.category id: geom_angle
name.object id: site_symmetry_1
type.container: Single
type.contents: Symop
type.purpose: Composite
type.source: Derived
subclass of: GEOM ANGLE
subclass of: Composite
subclass of: Derived
subclass of: Single
subclass of: Symop

geom angle.site symmetry 2
type: Class
pref label: _geom_angle.site_symmetry_2
alias.definition id: _geom_angle_site_symmetry_2
definition.id: _geom_angle.site_symmetry_2
definition.update: 2023-06-19
description.text: Data item specifying the symmetry operation codes applied to the atom sites involved in a specific geometric configuration. The symmetry code of each atom site as the symmetry-equivalent position number 'n' and the cell translation number 'pqr'. These numbers are combined to form the code 'n pqr' or n_pqr. The character string n_pqr is composed as follows: n refers to the symmetry operation that is applied to the coordinates stored in _atom_site.fract_xyz. It must match a number given in _space_group_symop.id (or one of its aliases, such as _symmetry_equiv_pos_site_id). p, q and r refer to the translations that are subsequently applied to the symmetry transformed coordinates to generate the atom used in calculating the angle. These translations (x,y,z) are related to (p,q,r) by the relations p = 5 + x q = 5 + y r = 5 + z
description example.case: ['4', '7_645', '.']
description example.detail: ['4th symmetry operation applied.', '7th symm. posn.; +a on x; -b on y.', 'No symmetry or translation to site.']
enumeration.default: 1_555
name.category id: geom_angle
name.object id: site_symmetry_2
type.container: Single
type.contents: Symop
type.purpose: Composite
type.source: Derived
subclass of: GEOM ANGLE
subclass of: Composite
subclass of: Derived
subclass of: Single
subclass of: Symop

geom angle.site symmetry 3
type: Class
pref label: _geom_angle.site_symmetry_3
alias.definition id: _geom_angle_site_symmetry_3
definition.id: _geom_angle.site_symmetry_3
definition.update: 2023-06-19
description.text: Data item specifying the symmetry operation codes applied to the atom sites involved in a specific geometric configuration. The symmetry code of each atom site as the symmetry-equivalent position number 'n' and the cell translation number 'pqr'. These numbers are combined to form the code 'n pqr' or n_pqr. The character string n_pqr is composed as follows: n refers to the symmetry operation that is applied to the coordinates stored in _atom_site.fract_xyz. It must match a number given in _space_group_symop.id (or one of its aliases, such as _symmetry_equiv_pos_site_id). p, q and r refer to the translations that are subsequently applied to the symmetry transformed coordinates to generate the atom used in calculating the angle. These translations (x,y,z) are related to (p,q,r) by the relations p = 5 + x q = 5 + y r = 5 + z
description example.case: ['4', '7_645', '.']
description example.detail: ['4th symmetry operation applied.', '7th symm. posn.; +a on x; -b on y.', 'No symmetry or translation to site.']
enumeration.default: 1_555
name.category id: geom_angle
name.object id: site_symmetry_3
type.container: Single
type.contents: Symop
type.purpose: Composite
type.source: Derived
subclass of: GEOM ANGLE
subclass of: Composite
subclass of: Derived
subclass of: Single
subclass of: Symop

geom angle.value
type: Class
pref label: _geom_angle.value
alias.definition id: _geom_angle
definition.id: _geom_angle.value
definition.update: 2020-03-13
description.text: Angle defined by the atoms located at atom_site_x/site_symmetry_x for x = 1,2,3. The vertex atom is at site x = 2.
enumeration.range: 0.0:180.0
method.expression: With a as geom_angle xc = List() bundle = [[a.site_symmetry_1,a.atom_site_label_1], [a.site_symmetry_2,a.atom_site_label_2], [a.site_symmetry_3.a.atom_site_label_3]] for symop,label in bundle { xf = SymEquiv(symop, _atom_site[label].fract_xyz) xc ++= _atom_sites_Cartn_transform.matrix * xf } v1,v2 = xc[0]-xc[1], xc[2]-xc[1] _geom_angle.value = Acosd ( v1 * v2 / ( Norm (v1) * Norm (v2) ) )
method.purpose: Evaluation
name.category id: geom_angle
name.object id: value
type.container: Single
type.contents: Real
type.purpose: Measurand
type.source: Derived
units.code: degrees
subclass of: GEOM ANGLE
subclass of: Derived
subclass of: Measurand
subclass of: Real
subclass of: Single

geom angle.value su
type: Class
pref label: _geom_angle.value_su
alias.definition id: ['_geom_angle_su', '_geom_angle.value_esd']
definition.id: _geom_angle.value_su
definition.update: 2021-03-03
description.text: Standard uncertainty of the angle defined by the sites identified by _geom_angle.id.
name.category id: geom_angle
name.linked item id: _geom_angle.value
name.object id: value_su
type.container: Single
type.contents: Real
type.purpose: SU
type.source: Related
units.code: degrees
subclass of: GEOM ANGLE
subclass of: Real
subclass of: Related
subclass of: SU
subclass of: Single

geom bond.atom site label 1
type: Class
pref label: _geom_bond.atom_site_label_1
alias.definition id: ['_geom_bond_atom_site_label_1', '_geom_bond.atom_site_id_1']
definition.id: _geom_bond.atom_site_label_1
definition.update: 2021-10-25
description.text: This label is a unique identifier for a particular site in the asymmetric unit of the crystal unit cell.
name.category id: geom_bond
name.linked item id: _atom_site.label
name.object id: atom_site_label_1
type.container: Single
type.contents: Word
type.purpose: Link
type.source: Assigned
subclass of: GEOM BOND
subclass of: Assigned
subclass of: Link
subclass of: Single
subclass of: Word

geom bond.atom site label 2
type: Class
pref label: _geom_bond.atom_site_label_2
alias.definition id: ['_geom_bond_atom_site_label_2', '_geom_bond.atom_site_id_2']
definition.id: _geom_bond.atom_site_label_2
definition.update: 2021-10-25
description.text: This label is a unique identifier for a particular site in the asymmetric unit of the crystal unit cell.
name.category id: geom_bond
name.linked item id: _atom_site.label
name.object id: atom_site_label_2
type.container: Single
type.contents: Word
type.purpose: Link
type.source: Assigned
subclass of: GEOM BOND
subclass of: Assigned
subclass of: Link
subclass of: Single
subclass of: Word

geom bond.distance
type: Class
pref label: _geom_bond.distance
alias.definition id: ['_geom_bond_distance', '_geom_bond.dist']
definition.id: _geom_bond.distance
definition.update: 2012-12-14
description.text: Intramolecular bond distance between the sites identified by _geom_bond.id
enumeration.range: 0.0:
method.expression: With b as geom_bond xc = List() For [label,symop] in [[b.atom_site_label_1,b.site_symmetry_1], [b.atom_site_label_2,b.site_symmetry_2]] { xf = SymEquiv(symop, _atom_site[label].fract_xyz) xc ++= _atom_sites_Cartn_transform.matrix * xf } _geom_bond.distance = Norm ( xc[0] - xc[1] )
method.purpose: Evaluation
name.category id: geom_bond
name.object id: distance
type.container: Single
type.contents: Real
type.purpose: Measurand
type.source: Derived
units.code: angstroms
subclass of: GEOM BOND
subclass of: Derived
subclass of: Measurand
subclass of: Real
subclass of: Single

geom bond.distance su
type: Class
pref label: _geom_bond.distance_su
alias.definition id: ['_geom_bond_distance_su', '_geom_bond.dist_esd']
definition.id: _geom_bond.distance_su
definition.update: 2021-03-03
description.text: Standard uncertainty of the intramolecular bond distance between the sites identified by _geom_bond.id.
name.category id: geom_bond
name.linked item id: _geom_bond.distance
name.object id: distance_su
type.container: Single
type.contents: Real
type.purpose: SU
type.source: Related
units.code: angstroms
subclass of: GEOM BOND
subclass of: Real
subclass of: Related
subclass of: SU
subclass of: Single

geom bond.id
type: Class
pref label: _geom_bond.id
definition.id: _geom_bond.id
definition.update: 2023-02-02
description.text: Unique identifier for the bond.
name.category id: geom_bond
name.object id: id
type.container: Single
type.contents: Word
type.purpose: Key
type.source: Derived
subclass of: GEOM BOND
subclass of: Derived
subclass of: Key
subclass of: Single
subclass of: Word

geom bond.multiplicity
type: Class
pref label: _geom_bond.multiplicity
alias.definition id: _geom_bond_multiplicity
definition.id: _geom_bond.multiplicity
definition.update: 2021-03-01
description.text: The number of times the given bond appears in the environment of the atoms labelled _geom_bond.atom_site_label_1. In cases where the full list of bonds is given, one of the series of equivalent bonds may be assigned the appropriate multiplicity while the others are assigned a value of 0.
enumeration.range: 0:
name.category id: geom_bond
name.object id: multiplicity
type.container: Single
type.contents: Integer
type.purpose: Number
type.source: Derived
units.code: none
subclass of: GEOM BOND
subclass of: Derived
subclass of: Integer
subclass of: Number
subclass of: Single

geom bond.publ flag
type: Class
pref label: _geom_bond.publ_flag
alias.definition id: _geom_bond_publ_flag
definition.id: _geom_bond.publ_flag
definition.update: 2012-11-22
description.text: This code signals whether the angle is referred to in a publication or should be placed in a table of significant angles.
enumeration.default: no
enumeration set.detail: ['Do not include bond in special list.', 'Abbreviation for "no".', 'Do include bond in special list.', 'Abbreviation for "yes".']
enumeration set.state: ['no', 'n', 'yes', 'y']
name.category id: geom_bond
name.object id: publ_flag
type.container: Single
type.contents: Text
type.purpose: State
type.source: Assigned
subclass of: GEOM BOND
subclass of: Assigned
subclass of: Single
subclass of: State
subclass of: Text

geom bond.site symmetry 1
type: Class
pref label: _geom_bond.site_symmetry_1
alias.definition id: _geom_bond_site_symmetry_1
definition.id: _geom_bond.site_symmetry_1
definition.update: 2023-06-19
description.text: Data item specifying the symmetry operation codes applied to the atom sites involved in a specific geometric configuration. The symmetry code of each atom site as the symmetry-equivalent position number 'n' and the cell translation number 'pqr'. These numbers are combined to form the code 'n pqr' or n_pqr. The character string n_pqr is composed as follows: n refers to the symmetry operation that is applied to the coordinates stored in _atom_site.fract_xyz. It must match a number given in _space_group_symop.id (or one of its aliases, such as _symmetry_equiv_pos_site_id). p, q and r refer to the translations that are subsequently applied to the symmetry transformed coordinates to generate the atom used in calculating the angle. These translations (x,y,z) are related to (p,q,r) by the relations p = 5 + x q = 5 + y r = 5 + z
description example.case: ['4', '7_645', '.']
description example.detail: ['4th symmetry operation applied.', '7th symm. posn.; +a on x; -b on y.', 'No symmetry or translation to site.']
enumeration.default: 1_555
name.category id: geom_bond
name.object id: site_symmetry_1
type.container: Single
type.contents: Symop
type.purpose: Composite
type.source: Derived
subclass of: GEOM BOND
subclass of: Composite
subclass of: Derived
subclass of: Single
subclass of: Symop

geom bond.site symmetry 2
type: Class
pref label: _geom_bond.site_symmetry_2
alias.definition id: _geom_bond_site_symmetry_2
definition.id: _geom_bond.site_symmetry_2
definition.update: 2023-06-19
description.text: Data item specifying the symmetry operation codes applied to the atom sites involved in a specific geometric configuration. The symmetry code of each atom site as the symmetry-equivalent position number 'n' and the cell translation number 'pqr'. These numbers are combined to form the code 'n pqr' or n_pqr. The character string n_pqr is composed as follows: n refers to the symmetry operation that is applied to the coordinates stored in _atom_site.fract_xyz. It must match a number given in _space_group_symop.id (or one of its aliases, such as _symmetry_equiv_pos_site_id). p, q and r refer to the translations that are subsequently applied to the symmetry transformed coordinates to generate the atom used in calculating the angle. These translations (x,y,z) are related to (p,q,r) by the relations p = 5 + x q = 5 + y r = 5 + z
description example.case: ['4', '7_645', '.']
description example.detail: ['4th symmetry operation applied.', '7th symm. posn.; +a on x; -b on y.', 'No symmetry or translation to site.']
enumeration.default: 1_555
name.category id: geom_bond
name.object id: site_symmetry_2
type.container: Single
type.contents: Symop
type.purpose: Composite
type.source: Derived
subclass of: GEOM BOND
subclass of: Composite
subclass of: Derived
subclass of: Single
subclass of: Symop

geom bond.valence
type: Class
pref label: _geom_bond.valence
alias.definition id: _geom_bond_valence
definition.id: _geom_bond.valence
definition.update: 2012-12-11
description.text: Bond valence calculated from the bond distance.
enumeration.range: 0.0:
name.category id: geom_bond
name.object id: valence
type.container: Single
type.contents: Real
type.purpose: Measurand
type.source: Derived
units.code: electrons
subclass of: GEOM BOND
subclass of: Derived
subclass of: Measurand
subclass of: Real
subclass of: Single

geom bond.valence su
type: Class
pref label: _geom_bond.valence_su
definition.id: _geom_bond.valence_su
definition.update: 2023-07-01
description.text: Standard uncertainty of _geom_bond.valence.
name.category id: geom_bond
name.linked item id: _geom_bond.valence
name.object id: valence_su
type.container: Single
type.contents: Real
type.purpose: SU
type.source: Related
units.code: electrons
subclass of: GEOM BOND
subclass of: Real
subclass of: Related
subclass of: SU
subclass of: Single

geom contact.atom site label 1
type: Class
pref label: _geom_contact.atom_site_label_1
alias.definition id: ['_geom_contact_atom_site_label_1', '_geom_contact.atom_site_id_1']
definition.id: _geom_contact.atom_site_label_1
definition.update: 2021-10-25
description.text: This label is a unique identifier for a particular site in the asymmetric unit of the crystal unit cell.
name.category id: geom_contact
name.linked item id: _atom_site.label
name.object id: atom_site_label_1
type.container: Single
type.contents: Word
type.purpose: Link
type.source: Assigned
subclass of: GEOM CONTACT
subclass of: Assigned
subclass of: Link
subclass of: Single
subclass of: Word

geom contact.atom site label 2
type: Class
pref label: _geom_contact.atom_site_label_2
alias.definition id: ['_geom_contact_atom_site_label_2', '_geom_contact.atom_site_id_2']
definition.id: _geom_contact.atom_site_label_2
definition.update: 2021-10-25
description.text: This label is a unique identifier for a particular site in the asymmetric unit of the crystal unit cell.
name.category id: geom_contact
name.linked item id: _atom_site.label
name.object id: atom_site_label_2
type.container: Single
type.contents: Word
type.purpose: Link
type.source: Assigned
subclass of: GEOM CONTACT
subclass of: Assigned
subclass of: Link
subclass of: Single
subclass of: Word

geom contact.distance
type: Class
pref label: _geom_contact.distance
alias.definition id: ['_geom_contact_distance', '_geom_contact.dist']
definition.id: _geom_contact.distance
definition.update: 2019-07-25
description.text: Intermolecular distance between the atomic sites identified by _geom_contact.id
enumeration.range: 0.0:
method.expression: With c as geom_contact xc = List() For [label,symop] in c.atom_site_label_1,c.site_symmetry_1, c.atom_site_label_2,c.site_symmetry_2 { xf = SymEquiv(symop, _atom_site[label].fract_xyz) xc ++= _atom_sites_Cartn_transform.matrix * xf } _geom_contact.distance = Norm ( xc[0] - xc[1] )
method.purpose: Evaluation
name.category id: geom_contact
name.object id: distance
type.container: Single
type.contents: Real
type.purpose: Measurand
type.source: Derived
units.code: angstroms
subclass of: GEOM CONTACT
subclass of: Derived
subclass of: Measurand
subclass of: Real
subclass of: Single

geom contact.distance su
type: Class
pref label: _geom_contact.distance_su
alias.definition id: ['_geom_contact_distance_su', '_geom_contact.dist_esd']
definition.id: _geom_contact.distance_su
definition.update: 2021-03-03
description.text: Standard uncertainty of the intermolecular distance between the atomic sites identified by _geom_contact.id.
name.category id: geom_contact
name.linked item id: _geom_contact.distance
name.object id: distance_su
type.container: Single
type.contents: Real
type.purpose: SU
type.source: Related
units.code: angstroms
subclass of: GEOM CONTACT
subclass of: Real
subclass of: Related
subclass of: SU
subclass of: Single

geom contact.id
type: Class
pref label: _geom_contact.id
definition.id: _geom_contact.id
definition.update: 2023-02-02
description.text: An identifier for the contact that is unique within the loop.
name.category id: geom_contact
name.object id: id
type.container: Single
type.contents: Word
type.purpose: Key
type.source: Derived
subclass of: GEOM CONTACT
subclass of: Derived
subclass of: Key
subclass of: Single
subclass of: Word

geom contact.publ flag
type: Class
pref label: _geom_contact.publ_flag
alias.definition id: _geom_contact_publ_flag
definition.id: _geom_contact.publ_flag
definition.update: 2012-11-22
description.text: This code signals whether the contact distance is referred to in a publication or should be placed in a list of significant contact distances.
enumeration.default: no
enumeration set.detail: ['Do not include distance in special list.', 'Abbreviation for "no".', 'Do include distance in special list.', 'Abbreviation for "yes".']
enumeration set.state: ['no', 'n', 'yes', 'y']
name.category id: geom_contact
name.object id: publ_flag
type.container: Single
type.contents: Text
type.purpose: State
type.source: Assigned
subclass of: GEOM CONTACT
subclass of: Assigned
subclass of: Single
subclass of: State
subclass of: Text

geom contact.site symmetry 1
type: Class
pref label: _geom_contact.site_symmetry_1
alias.definition id: _geom_contact_site_symmetry_1
definition.id: _geom_contact.site_symmetry_1
definition.update: 2023-06-19
description.text: Data item specifying the symmetry operation codes applied to the atom sites involved in a specific geometric configuration. The symmetry code of each atom site as the symmetry-equivalent position number 'n' and the cell translation number 'pqr'. These numbers are combined to form the code 'n pqr' or n_pqr. The character string n_pqr is composed as follows: n refers to the symmetry operation that is applied to the coordinates stored in _atom_site.fract_xyz. It must match a number given in _space_group_symop.id (or one of its aliases, such as _symmetry_equiv_pos_site_id). p, q and r refer to the translations that are subsequently applied to the symmetry transformed coordinates to generate the atom used in calculating the angle. These translations (x,y,z) are related to (p,q,r) by the relations p = 5 + x q = 5 + y r = 5 + z
description example.case: ['4', '7_645', '.']
description example.detail: ['4th symmetry operation applied.', '7th symm. posn.; +a on x; -b on y.', 'No symmetry or translation to site.']
enumeration.default: 1_555
name.category id: geom_contact
name.object id: site_symmetry_1
type.container: Single
type.contents: Symop
type.purpose: Composite
type.source: Derived
subclass of: GEOM CONTACT
subclass of: Composite
subclass of: Derived
subclass of: Single
subclass of: Symop

geom contact.site symmetry 2
type: Class
pref label: _geom_contact.site_symmetry_2
alias.definition id: _geom_contact_site_symmetry_2
definition.id: _geom_contact.site_symmetry_2
definition.update: 2023-06-19
description.text: Data item specifying the symmetry operation codes applied to the atom sites involved in a specific geometric configuration. The symmetry code of each atom site as the symmetry-equivalent position number 'n' and the cell translation number 'pqr'. These numbers are combined to form the code 'n pqr' or n_pqr. The character string n_pqr is composed as follows: n refers to the symmetry operation that is applied to the coordinates stored in _atom_site.fract_xyz. It must match a number given in _space_group_symop.id (or one of its aliases, such as _symmetry_equiv_pos_site_id). p, q and r refer to the translations that are subsequently applied to the symmetry transformed coordinates to generate the atom used in calculating the angle. These translations (x,y,z) are related to (p,q,r) by the relations p = 5 + x q = 5 + y r = 5 + z
description example.case: ['4', '7_645', '.']
description example.detail: ['4th symmetry operation applied.', '7th symm. posn.; +a on x; -b on y.', 'No symmetry or translation to site.']
enumeration.default: 1_555
name.category id: geom_contact
name.object id: site_symmetry_2
type.container: Single
type.contents: Symop
type.purpose: Composite
type.source: Derived
subclass of: GEOM CONTACT
subclass of: Composite
subclass of: Derived
subclass of: Single
subclass of: Symop

geom hbond.angle DHA
type: Class
pref label: _geom_hbond.angle_DHA
alias.definition id: _geom_hbond_angle_DHA
definition.id: _geom_hbond.angle_DHA
definition.update: 2020-03-13
description.text: Angle subtended by the sites identified by _geom_hbond.id. The hydrogen at site H is at the apex of the angle.
enumeration.range: 0.0:180.0
method.expression: With a as geom_hbond xc = List() bundle = [[ a.atom_site_label_D, a.site_symmetry_D ], [ a.atom_site_label_H, a.site_symmetry_H ], [ a.atom_site_label_A, a.site_symmetry_A ]] For [label,symop] in bundle { xf = SymEquiv(symop, _atom_site[label].fract_xyz) xc ++= _atom_sites_Cartn_transform.matrix * xf } v1,v2 = xc[0]-xc[1], xc[2]-xc[1] _geom_hbond.angle_DHA = Acosd ( v1 * v2 / ( Norm (v1) * Norm (v2) ) )
method.purpose: Evaluation
name.category id: geom_hbond
name.object id: angle_DHA
type.container: Single
type.contents: Real
type.purpose: Measurand
type.source: Derived
units.code: degrees
subclass of: GEOM HBOND
subclass of: Derived
subclass of: Measurand
subclass of: Real
subclass of: Single

geom hbond.angle DHA su
type: Class
pref label: _geom_hbond.angle_DHA_su
alias.definition id: ['_geom_hbond_angle_DHA_su', '_geom_hbond.angle_DHA_esd']
definition.id: _geom_hbond.angle_DHA_su
definition.update: 2021-03-03
description.text: Standard uncertainty of the angle subtended by the sites identified by _geom_hbond.id. The hydrogen at site H is at the apex of the angle.
name.category id: geom_hbond
name.linked item id: _geom_hbond.angle_DHA
name.object id: angle_DHA_su
type.container: Single
type.contents: Real
type.purpose: SU
type.source: Related
units.code: degrees
subclass of: GEOM HBOND
subclass of: Real
subclass of: Related
subclass of: SU
subclass of: Single

geom hbond.atom site label A
type: Class
pref label: _geom_hbond.atom_site_label_A
alias.definition id: ['_geom_hbond_atom_site_label_A', '_geom_hbond.atom_site_id_A']
definition.id: _geom_hbond.atom_site_label_A
definition.update: 2021-10-25
description.text: This label is a unique identifier for a particular site in the asymmetric unit of the crystal unit cell.
name.category id: geom_hbond
name.linked item id: _atom_site.label
name.object id: atom_site_label_A
type.container: Single
type.contents: Word
type.purpose: Link
type.source: Assigned
subclass of: GEOM HBOND
subclass of: Assigned
subclass of: Link
subclass of: Single
subclass of: Word

geom hbond.atom site label D
type: Class
pref label: _geom_hbond.atom_site_label_D
alias.definition id: ['_geom_hbond_atom_site_label_D', '_geom_hbond.atom_site_id_D']
definition.id: _geom_hbond.atom_site_label_D
definition.update: 2021-10-25
description.text: This label is a unique identifier for a particular site in the asymmetric unit of the crystal unit cell.
name.category id: geom_hbond
name.linked item id: _atom_site.label
name.object id: atom_site_label_D
type.container: Single
type.contents: Word
type.purpose: Link
type.source: Assigned
subclass of: GEOM HBOND
subclass of: Assigned
subclass of: Link
subclass of: Single
subclass of: Word

geom hbond.atom site label H
type: Class
pref label: _geom_hbond.atom_site_label_H
alias.definition id: ['_geom_hbond_atom_site_label_H', '_geom_hbond.atom_site_id_H']
definition.id: _geom_hbond.atom_site_label_H
definition.update: 2021-10-25
description.text: This label is a unique identifier for a particular site in the asymmetric unit of the crystal unit cell.
name.category id: geom_hbond
name.linked item id: _atom_site.label
name.object id: atom_site_label_H
type.container: Single
type.contents: Word
type.purpose: Link
type.source: Assigned
subclass of: GEOM HBOND
subclass of: Assigned
subclass of: Link
subclass of: Single
subclass of: Word

geom hbond.distance DA
type: Class
pref label: _geom_hbond.distance_DA
alias.definition id: ['_geom_hbond_distance_DA', '_geom_hbond.dist_DA']
definition.id: _geom_hbond.distance_DA
definition.update: 2012-12-14
description.text: The set of data items which specify the distance between the three atom sites identified by _geom_hbond.id.
enumeration.range: 0.0:
method.expression: with g as geom_hbond l,s = g.atom_site_label_D, g.site_symmetry_D d_pos = SymEquiv(s, _atom_site[l].fract_xyz) d_pos = _atom_sites_Cartn_transform.matrix * d_pos l,s = g.atom_site_label_A,g.site_symmetry_A a_pos = SymEquiv(s, _atom_site[l].fract_xyz) a_pos = _atom_sites_Cartn_transform.matrix * a_pos _geom_hbond.distance_DA = Norm ( a_pos - d_pos )
method.purpose: Evaluation
name.category id: geom_hbond
name.object id: distance_DA
type.container: Single
type.contents: Real
type.purpose: Measurand
type.source: Derived
units.code: angstroms
subclass of: GEOM HBOND
subclass of: Derived
subclass of: Measurand
subclass of: Real
subclass of: Single

geom hbond.distance DA su
type: Class
pref label: _geom_hbond.distance_DA_su
alias.definition id: ['_geom_hbond_distance_DA_su', '_geom_hbond.dist_DA_esd']
definition.id: _geom_hbond.distance_DA_su
definition.update: 2021-03-03
description.text: Standard uncertainty of the set of data items which specify the distance between the three atom sites identified by _geom_hbond.id.
name.category id: geom_hbond
name.linked item id: _geom_hbond.distance_DA
name.object id: distance_DA_su
type.container: Single
type.contents: Real
type.purpose: SU
type.source: Related
units.code: angstroms
subclass of: GEOM HBOND
subclass of: Real
subclass of: Related
subclass of: SU
subclass of: Single

geom hbond.distance DH
type: Class
pref label: _geom_hbond.distance_DH
alias.definition id: ['_geom_hbond_distance_DH', '_geom_hbond.dist_DH']
definition.id: _geom_hbond.distance_DH
definition.update: 2012-12-14
description.text: The set of data items which specify the distance between the three atom sites identified by _geom_hbond.id.
enumeration.range: 0.0:
method.expression: with g as geom_hbond l,s = g.atom_site_label_D, g.site_symmetry_D d_pos = SymEquiv(s, _atom_site[l].fract_xyz) d_pos = _atom_sites_Cartn_transform.matrix * d_pos l,s = g.atom_site_label_H,g.site_symmetry_H h_pos = SymEquiv(s, _atom_site[l].fract_xyz) h_pos = _atom_sites_Cartn_transform.matrix * h_pos _geom_hbond.distance_DH = Norm ( h_pos - d_pos )
method.purpose: Evaluation
name.category id: geom_hbond
name.object id: distance_DH
type.container: Single
type.contents: Real
type.purpose: Measurand
type.source: Derived
units.code: angstroms
subclass of: GEOM HBOND
subclass of: Derived
subclass of: Measurand
subclass of: Real
subclass of: Single

geom hbond.distance DH su
type: Class
pref label: _geom_hbond.distance_DH_su
alias.definition id: ['_geom_hbond_distance_DH_su', '_geom_hbond.dist_DH_esd']
definition.id: _geom_hbond.distance_DH_su
definition.update: 2021-03-03
description.text: Standard uncertainty of the set of data items which specify the distance between the three atom sites identified by _geom_hbond.id.
name.category id: geom_hbond
name.linked item id: _geom_hbond.distance_DH
name.object id: distance_DH_su
type.container: Single
type.contents: Real
type.purpose: SU
type.source: Related
units.code: angstroms
subclass of: GEOM HBOND
subclass of: Real
subclass of: Related
subclass of: SU
subclass of: Single

geom hbond.distance HA
type: Class
pref label: _geom_hbond.distance_HA
alias.definition id: ['_geom_hbond_distance_HA', '_geom_hbond.dist_HA']
definition.id: _geom_hbond.distance_HA
definition.update: 2012-12-14
description.text: The set of data items which specify the distance between the three atom sites identified by _geom_hbond.id.
enumeration.range: 0.0:
method.expression: with g as geom_hbond l,s = g.atom_site_label_A, g.site_symmetry_A a_pos = SymEquiv(s, _atom_site[l].fract_xyz) a_pos = _atom_sites_Cartn_transform.matrix * a_pos l,s = g.atom_site_label_H,g.site_symmetry_H h_pos = SymEquiv(s, _atom_site[l].fract_xyz) h_pos = _atom_sites_Cartn_transform.matrix * h_pos _geom_hbond.distance_HA = Norm ( h_pos - a_pos )
method.purpose: Evaluation
name.category id: geom_hbond
name.object id: distance_HA
type.container: Single
type.contents: Real
type.purpose: Measurand
type.source: Derived
units.code: angstroms
subclass of: GEOM HBOND
subclass of: Derived
subclass of: Measurand
subclass of: Real
subclass of: Single

geom hbond.distance HA su
type: Class
pref label: _geom_hbond.distance_HA_su
alias.definition id: ['_geom_hbond_distance_HA_su', '_geom_hbond.dist_HA_esd']
definition.id: _geom_hbond.distance_HA_su
definition.update: 2021-03-03
description.text: Standard uncertainty of the set of data items which specify the distance between the three atom sites identified by _geom_hbond.id.
name.category id: geom_hbond
name.linked item id: _geom_hbond.distance_HA
name.object id: distance_HA_su
type.container: Single
type.contents: Real
type.purpose: SU
type.source: Related
units.code: angstroms
subclass of: GEOM HBOND
subclass of: Real
subclass of: Related
subclass of: SU
subclass of: Single

geom hbond.id
type: Class
pref label: _geom_hbond.id
definition.id: _geom_hbond.id
definition.update: 2023-02-02
description.text: An identifier for the hydrogen bond that is unique within the loop.
name.category id: geom_hbond
name.object id: id
type.container: Single
type.contents: Word
type.purpose: Key
type.source: Derived
subclass of: GEOM HBOND
subclass of: Derived
subclass of: Key
subclass of: Single
subclass of: Word

geom hbond.publ flag
type: Class
pref label: _geom_hbond.publ_flag
alias.definition id: _geom_hbond_publ_flag
definition.id: _geom_hbond.publ_flag
definition.update: 2012-11-22
description.text: This code signals whether the hydrogen-bond information is referred to in a publication or should be placed in a table of significant hydrogen-bond geometry.
enumeration.default: no
enumeration set.detail: ['Do not include bond in special list.', 'Abbreviation for "no".', 'Do include bond in special list.', 'Abbreviation for "yes".']
enumeration set.state: ['no', 'n', 'yes', 'y']
name.category id: geom_hbond
name.object id: publ_flag
type.container: Single
type.contents: Text
type.purpose: State
type.source: Assigned
subclass of: GEOM HBOND
subclass of: Assigned
subclass of: Single
subclass of: State
subclass of: Text

geom hbond.site symmetry A
type: Class
pref label: _geom_hbond.site_symmetry_A
alias.definition id: _geom_hbond_site_symmetry_A
definition.id: _geom_hbond.site_symmetry_A
definition.update: 2023-06-19
description.text: Data item specifying the symmetry operation codes applied to the atom sites involved in a specific geometric configuration. The symmetry code of each atom site as the symmetry-equivalent position number 'n' and the cell translation number 'pqr'. These numbers are combined to form the code 'n pqr' or n_pqr. The character string n_pqr is composed as follows: n refers to the symmetry operation that is applied to the coordinates stored in _atom_site.fract_xyz. It must match a number given in _space_group_symop.id (or one of its aliases, such as _symmetry_equiv_pos_site_id). p, q and r refer to the translations that are subsequently applied to the symmetry transformed coordinates to generate the atom used in calculating the angle. These translations (x,y,z) are related to (p,q,r) by the relations p = 5 + x q = 5 + y r = 5 + z
description example.case: ['4', '7_645', '.']
description example.detail: ['4th symmetry operation applied.', '7th symm. posn.; +a on x; -b on y.', 'No symmetry or translation to site.']
enumeration.default: 1_555
name.category id: geom_hbond
name.object id: site_symmetry_A
type.container: Single
type.contents: Symop
type.purpose: Composite
type.source: Derived
subclass of: GEOM HBOND
subclass of: Composite
subclass of: Derived
subclass of: Single
subclass of: Symop

geom hbond.site symmetry D
type: Class
pref label: _geom_hbond.site_symmetry_D
alias.definition id: _geom_hbond_site_symmetry_D
definition.id: _geom_hbond.site_symmetry_D
definition.update: 2023-06-19
description.text: Data item specifying the symmetry operation codes applied to the atom sites involved in a specific geometric configuration. The symmetry code of each atom site as the symmetry-equivalent position number 'n' and the cell translation number 'pqr'. These numbers are combined to form the code 'n pqr' or n_pqr. The character string n_pqr is composed as follows: n refers to the symmetry operation that is applied to the coordinates stored in _atom_site.fract_xyz. It must match a number given in _space_group_symop.id (or one of its aliases, such as _symmetry_equiv_pos_site_id). p, q and r refer to the translations that are subsequently applied to the symmetry transformed coordinates to generate the atom used in calculating the angle. These translations (x,y,z) are related to (p,q,r) by the relations p = 5 + x q = 5 + y r = 5 + z
description example.case: ['4', '7_645', '.']
description example.detail: ['4th symmetry operation applied.', '7th symm. posn.; +a on x; -b on y.', 'No symmetry or translation to site.']
enumeration.default: 1_555
name.category id: geom_hbond
name.object id: site_symmetry_D
type.container: Single
type.contents: Symop
type.purpose: Composite
type.source: Derived
subclass of: GEOM HBOND
subclass of: Composite
subclass of: Derived
subclass of: Single
subclass of: Symop

geom hbond.site symmetry H
type: Class
pref label: _geom_hbond.site_symmetry_H
alias.definition id: _geom_hbond_site_symmetry_H
definition.id: _geom_hbond.site_symmetry_H
definition.update: 2023-06-19
description.text: Data item specifying the symmetry operation codes applied to the atom sites involved in a specific geometric configuration. The symmetry code of each atom site as the symmetry-equivalent position number 'n' and the cell translation number 'pqr'. These numbers are combined to form the code 'n pqr' or n_pqr. The character string n_pqr is composed as follows: n refers to the symmetry operation that is applied to the coordinates stored in _atom_site.fract_xyz. It must match a number given in _space_group_symop.id (or one of its aliases, such as _symmetry_equiv_pos_site_id). p, q and r refer to the translations that are subsequently applied to the symmetry transformed coordinates to generate the atom used in calculating the angle. These translations (x,y,z) are related to (p,q,r) by the relations p = 5 + x q = 5 + y r = 5 + z
description example.case: ['4', '7_645', '.']
description example.detail: ['4th symmetry operation applied.', '7th symm. posn.; +a on x; -b on y.', 'No symmetry or translation to site.']
enumeration.default: 1_555
name.category id: geom_hbond
name.object id: site_symmetry_H
type.container: Single
type.contents: Symop
type.purpose: Composite
type.source: Derived
subclass of: GEOM HBOND
subclass of: Composite
subclass of: Derived
subclass of: Single
subclass of: Symop

geom torsion.angle
type: Class
pref label: _geom_torsion.angle
alias.definition id: ['_geom_torsion', '_geom_torsion.value']
definition.id: _geom_torsion.angle
definition.update: 2019-07-25
description.text: Angle defined by the sites identified by _geom_torsion.id. The torsion-angle definition should be that of Klyne and Prelog. The vector direction *_label_2 to *_label_3 is the viewing direction, and the torsion angle is the angle of twist required to superimpose the projection of the vector between site 2 and site 1 onto the projection of the vector between site 3 and site 4. Clockwise torsions are positive, anticlockwise torsions are negative. Ref: Klyne, W. & Prelog, V. (1960). Experientia, 16, 521-523.
enumeration.range: -180.0:180.0
name.category id: geom_torsion
name.object id: angle
type.container: Single
type.contents: Real
type.purpose: Measurand
type.source: Derived
units.code: degrees
subclass of: GEOM TORSION
subclass of: Derived
subclass of: Measurand
subclass of: Real
subclass of: Single

geom torsion.angle su
type: Class
pref label: _geom_torsion.angle_su
alias.definition id: ['_geom_torsion_su', '_geom_torsion.value_esd']
definition.id: _geom_torsion.angle_su
definition.update: 2021-03-03
description.text: Standard uncertainty of the torsion angle.
name.category id: geom_torsion
name.linked item id: _geom_torsion.angle
name.object id: angle_su
type.container: Single
type.contents: Real
type.purpose: SU
type.source: Related
units.code: degrees
subclass of: GEOM TORSION
subclass of: Real
subclass of: Related
subclass of: SU
subclass of: Single

geom torsion.atom site label 1
type: Class
pref label: _geom_torsion.atom_site_label_1
alias.definition id: ['_geom_torsion_atom_site_label_1', '_geom_torsion.atom_site_id_1']
definition.id: _geom_torsion.atom_site_label_1
definition.update: 2021-10-25
description.text: This label is a unique identifier for a particular site in the asymmetric unit of the crystal unit cell.
name.category id: geom_torsion
name.linked item id: _atom_site.label
name.object id: atom_site_label_1
type.container: Single
type.contents: Word
type.purpose: Link
type.source: Assigned
subclass of: GEOM TORSION
subclass of: Assigned
subclass of: Link
subclass of: Single
subclass of: Word

geom torsion.atom site label 2
type: Class
pref label: _geom_torsion.atom_site_label_2
alias.definition id: ['_geom_torsion_atom_site_label_2', '_geom_torsion.atom_site_id_2']
definition.id: _geom_torsion.atom_site_label_2
definition.update: 2021-10-25
description.text: This label is a unique identifier for a particular site in the asymmetric unit of the crystal unit cell.
name.category id: geom_torsion
name.linked item id: _atom_site.label
name.object id: atom_site_label_2
type.container: Single
type.contents: Word
type.purpose: Link
type.source: Assigned
subclass of: GEOM TORSION
subclass of: Assigned
subclass of: Link
subclass of: Single
subclass of: Word

geom torsion.atom site label 3
type: Class
pref label: _geom_torsion.atom_site_label_3
alias.definition id: ['_geom_torsion_atom_site_label_3', '_geom_torsion.atom_site_id_3']
definition.id: _geom_torsion.atom_site_label_3
definition.update: 2021-10-25
description.text: This label is a unique identifier for a particular site in the asymmetric unit of the crystal unit cell.
name.category id: geom_torsion
name.linked item id: _atom_site.label
name.object id: atom_site_label_3
type.container: Single
type.contents: Word
type.purpose: Link
type.source: Assigned
subclass of: GEOM TORSION
subclass of: Assigned
subclass of: Link
subclass of: Single
subclass of: Word

geom torsion.atom site label 4
type: Class
pref label: _geom_torsion.atom_site_label_4
alias.definition id: ['_geom_torsion_atom_site_label_4', '_geom_torsion.atom_site_id_4']
definition.id: _geom_torsion.atom_site_label_4
definition.update: 2021-10-25
description.text: This label is a unique identifier for a particular site in the asymmetric unit of the crystal unit cell.
name.category id: geom_torsion
name.linked item id: _atom_site.label
name.object id: atom_site_label_4
type.container: Single
type.contents: Word
type.purpose: Link
type.source: Assigned
subclass of: GEOM TORSION
subclass of: Assigned
subclass of: Link
subclass of: Single
subclass of: Word

geom torsion.distances
type: Class
pref label: _geom_torsion.distances
definition.id: _geom_torsion.distances
definition.update: 2012-11-22
description.text: Distances between sites 1 - 2, 2 - 3 and 3 - 4.
name.category id: geom_torsion
name.object id: distances
type.container: List
type.contents: Real
type.dimension: [3]
type.purpose: Measurand
type.source: Derived
units.code: angstroms
subclass of: GEOM TORSION
subclass of: Derived
subclass of: List
subclass of: Measurand
subclass of: Real

geom torsion.distances su
type: Class
pref label: _geom_torsion.distances_su
definition.id: _geom_torsion.distances_su
definition.update: 2023-07-01
description.text: Standard uncertainty of _geom_torsion.distances.
name.category id: geom_torsion
name.linked item id: _geom_torsion.distances
name.object id: distances_su
type.container: List
type.contents: Real
type.dimension: [3]
type.purpose: SU
type.source: Related
units.code: angstroms
subclass of: GEOM TORSION
subclass of: List
subclass of: Real
subclass of: Related
subclass of: SU

geom torsion.id
type: Class
pref label: _geom_torsion.id
definition.id: _geom_torsion.id
definition.update: 2023-02-02
description.text: An identifier for the torsion angle that is unique within its loop.
name.category id: geom_torsion
name.object id: id
type.container: Single
type.contents: Word
type.purpose: Key
type.source: Derived
subclass of: GEOM TORSION
subclass of: Derived
subclass of: Key
subclass of: Single
subclass of: Word

geom torsion.publ flag
type: Class
pref label: _geom_torsion.publ_flag
alias.definition id: _geom_torsion_publ_flag
definition.id: _geom_torsion.publ_flag
definition.update: 2012-11-22
description.text: Code signals if the torsion angle is required for publication.
enumeration.default: no
enumeration set.detail: ['Publish.', 'Abbreviation for "yes".', 'Do not publish.', 'Abbreviation for "no".']
enumeration set.state: ['yes', 'y', 'no', 'n']
name.category id: geom_torsion
name.object id: publ_flag
type.container: Single
type.contents: Text
type.purpose: State
type.source: Assigned
subclass of: GEOM TORSION
subclass of: Assigned
subclass of: Single
subclass of: State
subclass of: Text

geom torsion.site symmetry 1
type: Class
pref label: _geom_torsion.site_symmetry_1
alias.definition id: _geom_torsion_site_symmetry_1
definition.id: _geom_torsion.site_symmetry_1
definition.update: 2023-06-19
description.text: Data item specifying the symmetry operation codes applied to the atom sites involved in a specific geometric configuration. The symmetry code of each atom site as the symmetry-equivalent position number 'n' and the cell translation number 'pqr'. These numbers are combined to form the code 'n pqr' or n_pqr. The character string n_pqr is composed as follows: n refers to the symmetry operation that is applied to the coordinates stored in _atom_site.fract_xyz. It must match a number given in _space_group_symop.id (or one of its aliases, such as _symmetry_equiv_pos_site_id). p, q and r refer to the translations that are subsequently applied to the symmetry transformed coordinates to generate the atom used in calculating the angle. These translations (x,y,z) are related to (p,q,r) by the relations p = 5 + x q = 5 + y r = 5 + z
description example.case: ['4', '7_645', '.']
description example.detail: ['4th symmetry operation applied.', '7th symm. posn.; +a on x; -b on y.', 'No symmetry or translation to site.']
enumeration.default: 1_555
name.category id: geom_torsion
name.object id: site_symmetry_1
type.container: Single
type.contents: Symop
type.purpose: Composite
type.source: Derived
subclass of: GEOM TORSION
subclass of: Composite
subclass of: Derived
subclass of: Single
subclass of: Symop

geom torsion.site symmetry 2
type: Class
pref label: _geom_torsion.site_symmetry_2
alias.definition id: _geom_torsion_site_symmetry_2
definition.id: _geom_torsion.site_symmetry_2
definition.update: 2023-06-19
description.text: Data item specifying the symmetry operation codes applied to the atom sites involved in a specific geometric configuration. The symmetry code of each atom site as the symmetry-equivalent position number 'n' and the cell translation number 'pqr'. These numbers are combined to form the code 'n pqr' or n_pqr. The character string n_pqr is composed as follows: n refers to the symmetry operation that is applied to the coordinates stored in _atom_site.fract_xyz. It must match a number given in _space_group_symop.id (or one of its aliases, such as _symmetry_equiv_pos_site_id). p, q and r refer to the translations that are subsequently applied to the symmetry transformed coordinates to generate the atom used in calculating the angle. These translations (x,y,z) are related to (p,q,r) by the relations p = 5 + x q = 5 + y r = 5 + z
description example.case: ['4', '7_645', '.']
description example.detail: ['4th symmetry operation applied.', '7th symm. posn.; +a on x; -b on y.', 'No symmetry or translation to site.']
enumeration.default: 1_555
name.category id: geom_torsion
name.object id: site_symmetry_2
type.container: Single
type.contents: Symop
type.purpose: Composite
type.source: Derived
subclass of: GEOM TORSION
subclass of: Composite
subclass of: Derived
subclass of: Single
subclass of: Symop

geom torsion.site symmetry 3
type: Class
pref label: _geom_torsion.site_symmetry_3
alias.definition id: _geom_torsion_site_symmetry_3
definition.id: _geom_torsion.site_symmetry_3
definition.update: 2023-06-19
description.text: Data item specifying the symmetry operation codes applied to the atom sites involved in a specific geometric configuration. The symmetry code of each atom site as the symmetry-equivalent position number 'n' and the cell translation number 'pqr'. These numbers are combined to form the code 'n pqr' or n_pqr. The character string n_pqr is composed as follows: n refers to the symmetry operation that is applied to the coordinates stored in _atom_site.fract_xyz. It must match a number given in _space_group_symop.id (or one of its aliases, such as _symmetry_equiv_pos_site_id). p, q and r refer to the translations that are subsequently applied to the symmetry transformed coordinates to generate the atom used in calculating the angle. These translations (x,y,z) are related to (p,q,r) by the relations p = 5 + x q = 5 + y r = 5 + z
description example.case: ['4', '7_645', '.']
description example.detail: ['4th symmetry operation applied.', '7th symm. posn.; +a on x; -b on y.', 'No symmetry or translation to site.']
enumeration.default: 1_555
name.category id: geom_torsion
name.object id: site_symmetry_3
type.container: Single
type.contents: Symop
type.purpose: Composite
type.source: Derived
subclass of: GEOM TORSION
subclass of: Composite
subclass of: Derived
subclass of: Single
subclass of: Symop

geom torsion.site symmetry 4
type: Class
pref label: _geom_torsion.site_symmetry_4
alias.definition id: _geom_torsion_site_symmetry_4
definition.id: _geom_torsion.site_symmetry_4
definition.update: 2023-06-19
description.text: Data item specifying the symmetry operation codes applied to the atom sites involved in a specific geometric configuration. The symmetry code of each atom site as the symmetry-equivalent position number 'n' and the cell translation number 'pqr'. These numbers are combined to form the code 'n pqr' or n_pqr. The character string n_pqr is composed as follows: n refers to the symmetry operation that is applied to the coordinates stored in _atom_site.fract_xyz. It must match a number given in _space_group_symop.id (or one of its aliases, such as _symmetry_equiv_pos_site_id). p, q and r refer to the translations that are subsequently applied to the symmetry transformed coordinates to generate the atom used in calculating the angle. These translations (x,y,z) are related to (p,q,r) by the relations p = 5 + x q = 5 + y r = 5 + z
description example.case: ['4', '7_645', '.']
description example.detail: ['4th symmetry operation applied.', '7th symm. posn.; +a on x; -b on y.', 'No symmetry or translation to site.']
enumeration.default: 1_555
name.category id: geom_torsion
name.object id: site_symmetry_4
type.container: Single
type.contents: Symop
type.purpose: Composite
type.source: Derived
subclass of: GEOM TORSION
subclass of: Composite
subclass of: Derived
subclass of: Single
subclass of: Symop

journal.coden ASTM
type: Class
pref label: _journal.coden_ASTM
alias.definition id: _journal_coden_ASTM
definition.id: _journal.coden_ASTM
definition.update: 2012-12-11
description.text: ASTM code assigned to journal.
name.category id: journal
name.object id: coden_ASTM
type.container: Single
type.contents: Code
type.purpose: Encode
type.source: Assigned
subclass of: JOURNAL
subclass of: Assigned
subclass of: Code
subclass of: Encode
subclass of: Single

journal.coden Cambridge
type: Class
pref label: _journal.coden_Cambridge
alias.definition id: _journal_coden_Cambridge
definition.id: _journal.coden_Cambridge
definition.update: 2012-12-11
description.text: Cambridge Cryst. Data Centre code assigned to journal.
name.category id: journal
name.object id: coden_Cambridge
type.container: Single
type.contents: Code
type.purpose: Encode
type.source: Assigned
subclass of: JOURNAL
subclass of: Assigned
subclass of: Code
subclass of: Encode
subclass of: Single

journal.data validation number
type: Class
pref label: _journal.data_validation_number
alias.definition id: _journal_data_validation_number
definition.id: _journal.data_validation_number
definition.update: 2021-10-27
description.text: Journal data items are defined by the journal staff.
name.category id: journal
name.object id: data_validation_number
type.container: Single
type.contents: Word
type.purpose: Encode
type.source: Recorded
subclass of: JOURNAL
subclass of: Encode
subclass of: Recorded
subclass of: Single
subclass of: Word

journal.issue
type: Class
pref label: _journal.issue
alias.definition id: _journal_issue
definition.id: _journal.issue
definition.update: 2021-11-12
description.text: Issue identifier within the journal.
description example.case: ['2', 'Special Issue']
name.category id: journal
name.object id: issue
type.container: Single
type.contents: Text
type.purpose: Encode
type.source: Recorded
subclass of: JOURNAL
subclass of: Encode
subclass of: Recorded
subclass of: Single
subclass of: Text

journal.language
type: Class
pref label: _journal.language
alias.definition id: _journal_language
definition.id: _journal.language
definition.update: 2012-12-11
description.text: Language of the publication.
name.category id: journal
name.object id: language
type.container: Single
type.contents: Text
type.purpose: Encode
type.source: Recorded
subclass of: JOURNAL
subclass of: Encode
subclass of: Recorded
subclass of: Single
subclass of: Text

journal.name full
type: Class
pref label: _journal.name_full
alias.definition id: _journal_name_full
definition.id: _journal.name_full
definition.update: 2012-12-11
description.text: Full name of the journal.
name.category id: journal
name.object id: name_full
type.container: Single
type.contents: Text
type.purpose: Describe
type.source: Recorded
subclass of: JOURNAL
subclass of: Describe
subclass of: Recorded
subclass of: Single
subclass of: Text

journal.page first
type: Class
pref label: _journal.page_first
alias.definition id: _journal_page_first
definition.id: _journal.page_first
definition.update: 2012-12-11
description.text: First page of the publication in the journal.
name.category id: journal
name.object id: page_first
type.container: Single
type.contents: Text
type.purpose: Encode
type.source: Recorded
subclass of: JOURNAL
subclass of: Encode
subclass of: Recorded
subclass of: Single
subclass of: Text

journal.page last
type: Class
pref label: _journal.page_last
alias.definition id: _journal_page_last
definition.id: _journal.page_last
definition.update: 2012-12-11
description.text: Last page of the publication in the journal.
name.category id: journal
name.object id: page_last
type.container: Single
type.contents: Text
type.purpose: Encode
type.source: Recorded
subclass of: JOURNAL
subclass of: Encode
subclass of: Recorded
subclass of: Single
subclass of: Text

journal.paper DOI
type: Class
pref label: _journal.paper_DOI
alias.definition id: _journal_paper_DOI
definition.id: _journal.paper_DOI
definition.update: 2021-12-01
description.text: DOI of the publication in the journal.
description example.case: 10.5555/12345678
name.category id: journal
name.object id: paper_DOI
type.container: Single
type.contents: Text
type.purpose: Encode
type.source: Recorded
subclass of: JOURNAL
subclass of: Encode
subclass of: Recorded
subclass of: Single
subclass of: Text

journal.paper URL
type: Class
pref label: _journal.paper_URL
definition.id: _journal.paper_URL
definition.update: 2023-01-26
description.text: The Uniform Resource Locator (URL) of the publication. The _journal.paper_DOI data item should be used in preference to this item when possible.
description example.case: https://arxiv.org/abs/1203.5146v4
name.category id: journal
name.object id: paper_URL
type.container: Single
type.contents: Uri
type.purpose: Encode
type.source: Recorded
subclass of: JOURNAL
subclass of: Encode
subclass of: Recorded
subclass of: Single
subclass of: Uri

journal.paper category
type: Class
pref label: _journal.paper_category
alias.definition id: _journal_paper_category
definition.id: _journal.paper_category
definition.update: 2021-11-04
description.text: Category of the publication in the journal.
name.category id: journal
name.object id: paper_category
type.container: Single
type.contents: Text
type.purpose: Encode
type.source: Recorded
subclass of: JOURNAL
subclass of: Encode
subclass of: Recorded
subclass of: Single
subclass of: Text

journal.paper number
type: Class
pref label: _journal.paper_number
definition.id: _journal.paper_number
definition.update: 2023-02-02
description.text: Article number that is used by some journals instead of a page range. Usually applies to electronic-only journals.
description example.case: ['e0222394', 'L041303', '044501']
name.category id: journal
name.object id: paper_number
type.container: Single
type.contents: Text
type.purpose: Encode
type.source: Recorded
subclass of: JOURNAL
subclass of: Encode
subclass of: Recorded
subclass of: Single
subclass of: Text

journal.paper pages
type: Class
pref label: _journal.paper_pages
definition.id: _journal.paper_pages
definition.update: 2023-02-02
description.text: Number of pages in the journal article.
description example.case: ['1', '4', '13']
enumeration.range: 1:
name.category id: journal
name.object id: paper_pages
type.container: Single
type.contents: Integer
type.purpose: Number
type.source: Recorded
units.code: none
subclass of: JOURNAL
subclass of: Integer
subclass of: Number
subclass of: Recorded
subclass of: Single

journal.suppl publ number
type: Class
pref label: _journal.suppl_publ_number
alias.definition id: _journal_suppl_publ_number
definition.id: _journal.suppl_publ_number
definition.update: 2021-11-04
description.text: Number of the supplementary publication.
name.category id: journal
name.object id: suppl_publ_number
type.container: Single
type.contents: Text
type.purpose: Encode
type.source: Recorded
subclass of: JOURNAL
subclass of: Encode
subclass of: Recorded
subclass of: Single
subclass of: Text

journal.suppl publ pages
type: Class
pref label: _journal.suppl_publ_pages
alias.definition id: _journal_suppl_publ_pages
definition.id: _journal.suppl_publ_pages
definition.update: 2021-03-01
description.text: Number of pages in the supplementary publication.
enumeration.range: 1:
name.category id: journal
name.object id: suppl_publ_pages
type.container: Single
type.contents: Integer
type.purpose: Number
type.source: Recorded
units.code: none
subclass of: JOURNAL
subclass of: Integer
subclass of: Number
subclass of: Recorded
subclass of: Single

journal.validation number
type: Class
pref label: _journal.validation_number
definition.id: _journal.validation_number
definition.update: 2013-01-23
description.text: Data validation number assigned to journal.
name.category id: journal
name.object id: validation_number
type.container: Single
type.contents: Code
type.purpose: Encode
type.source: Assigned
subclass of: JOURNAL
subclass of: Assigned
subclass of: Code
subclass of: Encode
subclass of: Single

journal.volume
type: Class
pref label: _journal.volume
alias.definition id: _journal_volume
definition.id: _journal.volume
definition.update: 2021-03-01
description.text: Volume number of the publication.
enumeration.range: 1:
name.category id: journal
name.object id: volume
type.container: Single
type.contents: Integer
type.purpose: Number
type.source: Recorded
units.code: none
subclass of: JOURNAL
subclass of: Integer
subclass of: Number
subclass of: Recorded
subclass of: Single

journal.year
type: Class
pref label: _journal.year
alias.definition id: _journal_year
definition.id: _journal.year
definition.update: 2021-11-14
description.text: Year of the publication.
name.category id: journal
name.object id: year
type.container: Single
type.contents: Integer
type.purpose: Number
type.source: Recorded
units.code: none
subclass of: JOURNAL
subclass of: Integer
subclass of: Number
subclass of: Recorded
subclass of: Single

journal coeditor.address
type: Class
pref label: _journal_coeditor.address
alias.definition id: ['_journal_coeditor_address', '_journal.coeditor_address']
definition.id: _journal_coeditor.address
definition.update: 2012-12-11
description.text: The postal address of the coeditor.
name.category id: journal_coeditor
name.object id: address
type.container: Single
type.contents: Text
type.purpose: Describe
type.source: Recorded
subclass of: JOURNAL COEDITOR
subclass of: Describe
subclass of: Recorded
subclass of: Single
subclass of: Text

journal coeditor.code
type: Class
pref label: _journal_coeditor.code
alias.definition id: ['_journal_coeditor_code', '_journal.coeditor_code']
definition.id: _journal_coeditor.code
definition.update: 2012-12-11
description.text: The coeditor identifier.
name.category id: journal_coeditor
name.object id: code
type.container: Single
type.contents: Code
type.purpose: Encode
type.source: Recorded
subclass of: JOURNAL COEDITOR
subclass of: Code
subclass of: Encode
subclass of: Recorded
subclass of: Single

journal coeditor.email
type: Class
pref label: _journal_coeditor.email
alias.definition id: ['_journal_coeditor_email', '_journal.coeditor_email']
definition.id: _journal_coeditor.email
definition.update: 2012-12-11
description.text: The email address of the coeditor.
name.category id: journal_coeditor
name.object id: email
type.container: Single
type.contents: Text
type.purpose: Encode
type.source: Recorded
subclass of: JOURNAL COEDITOR
subclass of: Encode
subclass of: Recorded
subclass of: Single
subclass of: Text

journal coeditor.fax
type: Class
pref label: _journal_coeditor.fax
alias.definition id: ['_journal_coeditor_fax', '_journal.coeditor_fax']
definition.id: _journal_coeditor.fax
definition.update: 2012-12-11
description.text: The fax number of the coeditor.
name.category id: journal_coeditor
name.object id: fax
type.container: Single
type.contents: Text
type.purpose: Encode
type.source: Recorded
subclass of: JOURNAL COEDITOR
subclass of: Encode
subclass of: Recorded
subclass of: Single
subclass of: Text

journal coeditor.name
type: Class
pref label: _journal_coeditor.name
alias.definition id: ['_journal_coeditor_name', '_journal.coeditor_name']
definition.id: _journal_coeditor.name
definition.update: 2012-12-11
description.text: The name of the coeditor.
name.category id: journal_coeditor
name.object id: name
type.container: Single
type.contents: Text
type.purpose: Describe
type.source: Recorded
subclass of: JOURNAL COEDITOR
subclass of: Describe
subclass of: Recorded
subclass of: Single
subclass of: Text

journal coeditor.notes
type: Class
pref label: _journal_coeditor.notes
alias.definition id: ['_journal_coeditor_notes', '_journal.coeditor_notes']
definition.id: _journal_coeditor.notes
definition.update: 2012-12-11
description.text: Notes on coeditor interaction wrt this publication.
name.category id: journal_coeditor
name.object id: notes
type.container: Single
type.contents: Text
type.purpose: Describe
type.source: Recorded
subclass of: JOURNAL COEDITOR
subclass of: Describe
subclass of: Recorded
subclass of: Single
subclass of: Text

journal coeditor.phone
type: Class
pref label: _journal_coeditor.phone
alias.definition id: ['_journal_coeditor_phone', '_journal.coeditor_phone']
definition.id: _journal_coeditor.phone
definition.update: 2012-12-11
description.text: The phone number of the coeditor.
name.category id: journal_coeditor
name.object id: phone
type.container: Single
type.contents: Text
type.purpose: Encode
type.source: Recorded
subclass of: JOURNAL COEDITOR
subclass of: Encode
subclass of: Recorded
subclass of: Single
subclass of: Text

journal date.accepted
type: Class
pref label: _journal_date.accepted
alias.definition id: ['_journal_date_accepted', '_journal.date_accepted']
definition.id: _journal_date.accepted
definition.update: 2021-03-03
description.text: Date when the publication was accepted.
name.category id: journal_date
name.object id: accepted
type.container: Single
type.contents: Date
type.purpose: Encode
type.source: Recorded
subclass of: JOURNAL DATE
subclass of: Date
subclass of: Encode
subclass of: Recorded
subclass of: Single

journal date.from coeditor
type: Class
pref label: _journal_date.from_coeditor
alias.definition id: ['_journal_date_from_coeditor', '_journal.date_from_coeditor']
definition.id: _journal_date.from_coeditor
definition.update: 2021-03-03
description.text: Date when the publication was received from the coeditor.
name.category id: journal_date
name.object id: from_coeditor
type.container: Single
type.contents: Date
type.purpose: Encode
type.source: Recorded
subclass of: JOURNAL DATE
subclass of: Date
subclass of: Encode
subclass of: Recorded
subclass of: Single

journal date.printers final
type: Class
pref label: _journal_date.printers_final
alias.definition id: ['_journal_date_printers_final', '_journal.date_printers_final']
definition.id: _journal_date.printers_final
definition.update: 2021-03-03
description.text: Date when the publication was last sent to the printers.
name.category id: journal_date
name.object id: printers_final
type.container: Single
type.contents: Date
type.purpose: Encode
type.source: Recorded
subclass of: JOURNAL DATE
subclass of: Date
subclass of: Encode
subclass of: Recorded
subclass of: Single

journal date.printers first
type: Class
pref label: _journal_date.printers_first
alias.definition id: ['_journal_date_printers_first', '_journal.date_printers_first']
definition.id: _journal_date.printers_first
definition.update: 2021-03-03
description.text: Date when the publication was first sent to the printers.
name.category id: journal_date
name.object id: printers_first
type.container: Single
type.contents: Date
type.purpose: Encode
type.source: Recorded
subclass of: JOURNAL DATE
subclass of: Date
subclass of: Encode
subclass of: Recorded
subclass of: Single

journal date.proofs in
type: Class
pref label: _journal_date.proofs_in
alias.definition id: ['_journal_date_proofs_in', '_journal.date_proofs_in']
definition.id: _journal_date.proofs_in
definition.update: 2021-03-03
description.text: Date when the publication proofs were received.
name.category id: journal_date
name.object id: proofs_in
type.container: Single
type.contents: Date
type.purpose: Encode
type.source: Recorded
subclass of: JOURNAL DATE
subclass of: Date
subclass of: Encode
subclass of: Recorded
subclass of: Single

journal date.proofs out
type: Class
pref label: _journal_date.proofs_out
alias.definition id: ['_journal_date_proofs_out', '_journal.date_proofs_out']
definition.id: _journal_date.proofs_out
definition.update: 2021-03-03
description.text: Date when the publication proofs were sent out.
name.category id: journal_date
name.object id: proofs_out
type.container: Single
type.contents: Date
type.purpose: Encode
type.source: Recorded
subclass of: JOURNAL DATE
subclass of: Date
subclass of: Encode
subclass of: Recorded
subclass of: Single

journal date.recd copyright
type: Class
pref label: _journal_date.recd_copyright
alias.definition id: ['_journal_date_recd_copyright', '_journal.date_recd_copyright']
definition.id: _journal_date.recd_copyright
definition.update: 2021-03-03
description.text: Date when the completed copyright was received.
name.category id: journal_date
name.object id: recd_copyright
type.container: Single
type.contents: Date
type.purpose: Encode
type.source: Recorded
subclass of: JOURNAL DATE
subclass of: Date
subclass of: Encode
subclass of: Recorded
subclass of: Single

journal date.recd electronic
type: Class
pref label: _journal_date.recd_electronic
alias.definition id: ['_journal_date_recd_electronic', '_journal.date_recd_electronic']
definition.id: _journal_date.recd_electronic
definition.update: 2021-03-03
description.text: Date when the publication was received electronically.
name.category id: journal_date
name.object id: recd_electronic
type.container: Single
type.contents: Date
type.purpose: Encode
type.source: Recorded
subclass of: JOURNAL DATE
subclass of: Date
subclass of: Encode
subclass of: Recorded
subclass of: Single

journal date.recd hard copy
type: Class
pref label: _journal_date.recd_hard_copy
alias.definition id: ['_journal_date_recd_hard_copy', '_journal.date_recd_hard_copy']
definition.id: _journal_date.recd_hard_copy
definition.update: 2021-03-03
description.text: Date when the publication was received as hard copy.
name.category id: journal_date
name.object id: recd_hard_copy
type.container: Single
type.contents: Date
type.purpose: Encode
type.source: Recorded
subclass of: JOURNAL DATE
subclass of: Date
subclass of: Encode
subclass of: Recorded
subclass of: Single

journal date.to coeditor
type: Class
pref label: _journal_date.to_coeditor
alias.definition id: ['_journal_date_to_coeditor', '_journal.date_to_coeditor']
definition.id: _journal_date.to_coeditor
definition.update: 2021-03-03
description.text: Date when the publication was sent to the coeditor.
name.category id: journal_date
name.object id: to_coeditor
type.container: Single
type.contents: Date
type.purpose: Encode
type.source: Recorded
subclass of: JOURNAL DATE
subclass of: Date
subclass of: Encode
subclass of: Recorded
subclass of: Single

journal index.id
type: Class
pref label: _journal_index.id
definition.id: _journal_index.id
definition.update: 2023-07-13
description.text: Unique identifier for a journal index entry.
name.category id: journal_index
name.object id: id
type.container: Single
type.contents: Word
type.purpose: Key
type.source: Assigned
subclass of: JOURNAL INDEX
subclass of: Assigned
subclass of: Key
subclass of: Single
subclass of: Word

journal index.subterm
type: Class
pref label: _journal_index.subterm
alias.definition id: _journal_index_subterm
definition.id: _journal_index.subterm
definition.update: 2012-12-11
description.text: Sub-term index assigned for the publication.
name.category id: journal_index
name.object id: subterm
type.container: Single
type.contents: Text
type.purpose: Encode
type.source: Assigned
subclass of: JOURNAL INDEX
subclass of: Assigned
subclass of: Encode
subclass of: Single
subclass of: Text

journal index.term
type: Class
pref label: _journal_index.term
alias.definition id: _journal_index_term
definition.id: _journal_index.term
definition.update: 2012-12-11
description.text: Term index assigned for the publication.
name.category id: journal_index
name.object id: term
type.container: Single
type.contents: Text
type.purpose: Encode
type.source: Assigned
subclass of: JOURNAL INDEX
subclass of: Assigned
subclass of: Encode
subclass of: Single
subclass of: Text

journal index.type
type: Class
pref label: _journal_index.type
alias.definition id: _journal_index_type
definition.id: _journal_index.type
definition.update: 2021-07-07
description.text: Type of index assigned for the publication.
enumeration.default: O
enumeration set.detail: ['Organic formula index.', 'Inorganic formula index.', 'Metal-organic formula index.', 'Subject index.']
enumeration set.state: ['O', 'I', 'M', 'S']
name.category id: journal_index
name.object id: type
type.container: Single
type.contents: Text
type.purpose: State
type.source: Assigned
subclass of: JOURNAL INDEX
subclass of: Assigned
subclass of: Single
subclass of: State
subclass of: Text

journal techeditor.address
type: Class
pref label: _journal_techeditor.address
alias.definition id: ['_journal_techeditor_address', '_journal.techeditor_address']
definition.id: _journal_techeditor.address
definition.update: 2012-12-11
description.text: Postal address of the technical editor for this publication.
name.category id: journal_techeditor
name.object id: address
type.container: Single
type.contents: Text
type.purpose: Describe
type.source: Recorded
subclass of: JOURNAL TECHEDITOR
subclass of: Describe
subclass of: Recorded
subclass of: Single
subclass of: Text

journal techeditor.code
type: Class
pref label: _journal_techeditor.code
alias.definition id: ['_journal_techeditor_code', '_journal.techeditor_code']
definition.id: _journal_techeditor.code
definition.update: 2021-11-04
description.text: Code of the technical editor for this publication.
name.category id: journal_techeditor
name.object id: code
type.container: Single
type.contents: Text
type.purpose: Encode
type.source: Recorded
subclass of: JOURNAL TECHEDITOR
subclass of: Encode
subclass of: Recorded
subclass of: Single
subclass of: Text

journal techeditor.email
type: Class
pref label: _journal_techeditor.email
alias.definition id: ['_journal_techeditor_email', '_journal.techeditor_email']
definition.id: _journal_techeditor.email
definition.update: 2012-12-11
description.text: Email address of the technical editor for this publication.
name.category id: journal_techeditor
name.object id: email
type.container: Single
type.contents: Text
type.purpose: Encode
type.source: Recorded
subclass of: JOURNAL TECHEDITOR
subclass of: Encode
subclass of: Recorded
subclass of: Single
subclass of: Text

journal techeditor.fax
type: Class
pref label: _journal_techeditor.fax
alias.definition id: ['_journal_techeditor_fax', '_journal.techeditor_fax']
definition.id: _journal_techeditor.fax
definition.update: 2012-12-11
description.text: Fax number of the technical editor for this publication.
name.category id: journal_techeditor
name.object id: fax
type.container: Single
type.contents: Text
type.purpose: Encode
type.source: Recorded
subclass of: JOURNAL TECHEDITOR
subclass of: Encode
subclass of: Recorded
subclass of: Single
subclass of: Text

journal techeditor.name
type: Class
pref label: _journal_techeditor.name
alias.definition id: ['_journal_techeditor_name', '_journal.techeditor_name']
definition.id: _journal_techeditor.name
definition.update: 2012-12-11
description.text: Name of the technical editor for this publication.
name.category id: journal_techeditor
name.object id: name
type.container: Single
type.contents: Text
type.purpose: Describe
type.source: Recorded
subclass of: JOURNAL TECHEDITOR
subclass of: Describe
subclass of: Recorded
subclass of: Single
subclass of: Text

journal techeditor.notes
type: Class
pref label: _journal_techeditor.notes
alias.definition id: ['_journal_techeditor_notes', '_journal.techeditor_notes']
definition.id: _journal_techeditor.notes
definition.update: 2012-12-11
description.text: Notes of the technical editor for this publication.
name.category id: journal_techeditor
name.object id: notes
type.container: Single
type.contents: Text
type.purpose: Describe
type.source: Recorded
subclass of: JOURNAL TECHEDITOR
subclass of: Describe
subclass of: Recorded
subclass of: Single
subclass of: Text

journal techeditor.phone
type: Class
pref label: _journal_techeditor.phone
alias.definition id: ['_journal_techeditor_phone', '_journal.techeditor_phone']
definition.id: _journal_techeditor.phone
definition.update: 2012-12-11
description.text: Phone number of the technical editor for this publication.
name.category id: journal_techeditor
name.object id: phone
type.container: Single
type.contents: Text
type.purpose: Encode
type.source: Recorded
subclass of: JOURNAL TECHEDITOR
subclass of: Encode
subclass of: Recorded
subclass of: Single
subclass of: Text

model site.ADP eigenvalues
type: Class
pref label: _model_site.ADP_eigenvalues
definition.id: _model_site.ADP_eigenvalues
definition.update: 2021-09-24
description.text: The set of three ADP eigenvalues for the associated eigenvectors given by _model_site.ADP_eigenvectors. The eigenvalues are sorted in order of magnitude with the largest first.
method.expression: A = _cell.orthogonal_matrix U = A * _model_site.ADP_matrix_beta * Transpose(A) /(2*Pi**2) _model_site.ADP_eigenvalues = Eigen( U )[:,0]
method.purpose: Evaluation
name.category id: model_site
name.object id: ADP_eigenvalues
type.container: Array
type.contents: Real
type.dimension: [3]
type.purpose: Measurand
type.source: Derived
units.code: none
subclass of: MODEL SITE
subclass of: Array
subclass of: Derived
subclass of: Measurand
subclass of: Real

model site.ADP eigenvalues su
type: Class
pref label: _model_site.ADP_eigenvalues_su
definition.id: _model_site.ADP_eigenvalues_su
definition.update: 2023-07-01
description.text: Standard uncertainty of _model_site.ADP_eigenvalues.
name.category id: model_site
name.linked item id: _model_site.ADP_eigenvalues
name.object id: ADP_eigenvalues_su
type.container: Array
type.contents: Real
type.dimension: [3]
type.purpose: SU
type.source: Related
units.code: none
subclass of: MODEL SITE
subclass of: Array
subclass of: Real
subclass of: Related
subclass of: SU

model site.ADP eigenvectors
type: Class
pref label: _model_site.ADP_eigenvectors
definition.id: _model_site.ADP_eigenvectors
definition.update: 2021-09-24
description.text: The set of three ADP eigenvectors corresponding to the values given in _model_site.ADP_eigenvalues. The eigenvectors are contained in the rows of a matrix ordered from top to bottom in order largest to smallest corresponding eigenvalue. The eigenvector elements are direction cosines to the orthogonal axes X,Y,Z.
method.expression: A = _cell.orthogonal_matrix U = A * _model_site.ADP_matrix_beta * Transpose(A) /(2*Pi**2) _model_site.ADP_eigenvectors = Eigen( U )[:,1:4]
method.purpose: Evaluation
name.category id: model_site
name.object id: ADP_eigenvectors
type.container: Array
type.contents: Real
type.dimension: [3,3]
type.purpose: Measurand
type.source: Derived
units.code: angstrom_squared
subclass of: MODEL SITE
subclass of: Array
subclass of: Derived
subclass of: Measurand
subclass of: Real

model site.ADP eigenvectors su
type: Class
pref label: _model_site.ADP_eigenvectors_su
definition.id: _model_site.ADP_eigenvectors_su
definition.update: 2023-07-01
description.text: Standard uncertainty of _model_site.ADP_eigenvectors.
name.category id: model_site
name.linked item id: _model_site.ADP_eigenvectors
name.object id: ADP_eigenvectors_su
type.container: Array
type.contents: Real
type.dimension: [3,3]
type.purpose: SU
type.source: Related
units.code: angstrom_squared
subclass of: MODEL SITE
subclass of: Array
subclass of: Real
subclass of: Related
subclass of: SU

model site.ADP matrix beta
type: Class
pref label: _model_site.ADP_matrix_beta
definition.id: _model_site.ADP_matrix_beta
definition.update: 2021-09-24
description.text: Matrix of dimensionless anisotropic atomic displacement parameters.
method.expression: with m as model_site a = atom_site[m.label] s = space_group_symop[SymKey(m.symop)] _model_site.ADP_matrix_beta = s.R * a.matrix_beta * s.RT
method.purpose: Evaluation
name.category id: model_site
name.object id: ADP_matrix_beta
type.container: Matrix
type.contents: Real
type.dimension: [3,3]
type.purpose: Measurand
type.source: Derived
units.code: none
subclass of: MODEL SITE
subclass of: Derived
subclass of: Matrix
subclass of: Measurand
subclass of: Real

model site.ADP matrix beta su
type: Class
pref label: _model_site.ADP_matrix_beta_su
definition.id: _model_site.ADP_matrix_beta_su
definition.update: 2023-07-01
description.text: Standard uncertainty of _model_site.ADP_matrix_beta.
name.category id: model_site
name.linked item id: _model_site.ADP_matrix_beta
name.object id: ADP_matrix_beta_su
type.container: Matrix
type.contents: Real
type.dimension: [3,3]
type.purpose: SU
type.source: Related
units.code: none
subclass of: MODEL SITE
subclass of: Matrix
subclass of: Real
subclass of: Related
subclass of: SU

model site.Cartn xyz
type: Class
pref label: _model_site.Cartn_xyz
definition.id: _model_site.Cartn_xyz
definition.update: 2021-07-07
description.text: Vector of Cartesian (orthogonal angstrom) atom site coordinates.
method.expression: With m as model_site _model_site.Cartn_xyz = _atom_sites_Cartn_transform.matrix * m.fract_xyz
method.purpose: Evaluation
name.category id: model_site
name.object id: Cartn_xyz
type.container: Matrix
type.contents: Real
type.dimension: [3]
type.purpose: Measurand
type.source: Derived
units.code: angstroms
subclass of: MODEL SITE
subclass of: Derived
subclass of: Matrix
subclass of: Measurand
subclass of: Real

model site.Cartn xyz su
type: Class
pref label: _model_site.Cartn_xyz_su
definition.id: _model_site.Cartn_xyz_su
definition.update: 2023-07-01
description.text: Standard uncertainty of _model_site.Cartn_xyz.
name.category id: model_site
name.linked item id: _model_site.Cartn_xyz
name.object id: Cartn_xyz_su
type.container: Matrix
type.contents: Real
type.dimension: [3]
type.purpose: SU
type.source: Related
units.code: angstroms
subclass of: MODEL SITE
subclass of: Matrix
subclass of: Real
subclass of: Related
subclass of: SU

model site.display colour
type: Class
pref label: _model_site.display_colour
definition.id: _model_site.display_colour
definition.update: 2023-02-06
description.text: Display colour code assigned to this atom site. Note that the possible colours are enumerated in the colour_RGB list, and the default code is enumerated in the colour_hue list.
enumeration.def index id: _model_site.type_symbol
enumeration default.index: ['H', 'D', 'H1-', 'He', 'Li', 'Li1+', 'Be', 'Be2+', 'B', 'C', 'N', 'O', 'O1-', 'F', 'F1-', 'Ne', 'Na', 'Na1+', 'Mg', 'Mg2+', 'Al', 'Al3+', 'Si', 'Si4+', 'P', 'S', 'Cl', 'Cl1-', 'Ar', 'K', 'K1+', 'Ca', 'Ca2+', 'Sc', 'Sc3+', 'Ti', 'Ti2+', 'Ti3+', 'Ti4+', 'V', 'V2+', 'V3+', 'V5+', 'Cr', 'Cr2+', 'Cr3+', 'Mn', 'Mn2+', 'Mn3+', 'Mn4+', 'Fe', 'Fe2+', 'Fe3+', 'Co', 'Co2+', 'Co3+', 'Ni', 'Ni2+', 'Ni3+', 'Cu', 'Cu1+', 'Cu2+', 'Zn', 'Zn2+', 'Ga', 'Ga3+', 'Ge', 'Ge4+', 'As', 'Se', 'Br', 'Br1-', 'Kr', 'Rb', 'Rb1+', 'Sr', 'Sr2+', 'Y', 'Y3+', 'Zr', 'Zr4+', 'Nb', 'Nb3+', 'Nb5+', 'Mo', 'Mo3+', 'Mo5+', 'Mo6+', 'Tc', 'Ru', 'Ru3+', 'Ru4+', 'Rh', 'Rh3+', 'Rh4+', 'Pd', 'Pd2+', 'Pd4+', 'Ag', 'Ag1+', 'Ag2+', 'Cd', 'Cd2+', 'In', 'In3+', 'Sn', 'Sn2+', 'Sn4+', 'Sb', 'Sb3+', 'Sb5+', 'Te', 'I', 'I1-', 'Xe', 'Cs', 'Cs1+', 'Ba', 'Ba2+', 'La', 'La3+', 'Ce', 'Ce3+', 'Ce4+', 'Pr', 'Pr3+', 'Pr4+', 'Nd', 'Nd3+', 'Pm', 'Sm', 'Sm3+', 'Eu', 'Eu2+', 'Eu3+', 'Gd', 'Gd3+', 'Tb', 'Tb3+', 'Dy', 'Dy3+', 'Ho', 'Ho3+', 'Er', 'Er3+', 'Tm', 'Tm3+', 'Yb', 'Yb2+', 'Yb3+', 'Lu', 'Lu3+', 'Hf', 'Hf4+', 'Ta', 'Ta5+', 'W', 'W6+', 'Re', 'Os', 'Os4+', 'Ir', 'Ir3+', 'Ir4+', 'Pt', 'Pt2+', 'Pt4+', 'Au', 'Au1+', 'Au3+', 'Hg', 'Hg1+', 'Hg2+', 'Tl', 'Tl1+', 'Tl3+', 'Pb', 'Pb2+', 'Pb4+', 'Bi', 'Bi3+', 'Bi5+', 'Po', 'At', 'Rn', 'Fr', 'Ra', 'Ra2+', 'Ac', 'Ac3+', 'Th', 'Th4+', 'Pa', 'U', 'U3+', 'U4+', 'U6+', 'Np', 'Np3+', 'Np4+', 'Np6+', 'Pu', 'Pu3+', 'Pu4+', 'Pu6+', 'Am', 'Cm', 'Bk', 'Cf']
enumeration default.value: ['white', 'blue_light', 'white', '?', '?', '?', '?', '?', '?', 'grey_steel', 'blue', 'red', 'red', 'green', 'green', '?', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', '?', '?', 'violet_magenta', 'yellow', 'green', 'green', '?', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', '?', '?', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'yellow', 'green', 'green', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', 'violet_magenta', 'violet_magenta', 'violet_magenta', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', '?', '?', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', '?', 'green', 'green', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', '?', '?', '?', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?…
enumeration set.detail: ['[ 000, 000, 000 ]', '[ 255, 255, 255 ]', '[ 192, 192, 192 ]', '[ 192, 192, 192 ]', '[ 211, 211, 211 ]', '[ 112, 128, 144 ]', '[ 136, 139, 141 ]', '[ 000, 000, 255 ]', '[ 176, 224, 230 ]', '[ 000, 000, 205 ]', '[ 025, 025, 112 ]', '[ 000, 000, 128 ]', '[ 065, 105, 225 ]', '[ 135, 206, 235 ]', '[ 070, 130, 180 ]', '[ 064, 224, 208 ]', '[ ., ., . ]', '[ 000, 255, 255 ]', '[ 224, 255, 255 ]', '[ 000, 255, 000 ]', '[ 152, 251, 152 ]', '[ 000, 100, 000 ]', '[ 046, 139, 087 ]', '[ 050, 205, 050 ]', '[ 107, 142, 035 ]', '[ 240, 230, 140 ]', '[ 255, 255, 000 ]', '[ 255, 255, 224 ]', '[ 255, 215, 000 ]', '[ 165, 042, 042 ]', '[ 160, 082, 045 ]', '[ 245, 245, 220 ]', '[ 210, 180, 140 ]', '[ 250, 128, 114 ]', '[ 255, 160, 122 ]', '[ 233, 150, 122 ]', '[ 255, 165, 000 ]', '[ 255, 140, 000 ]', '[ 255, 000, 000 ]', '[ 255, 127, 080 ]', '[ 255, 099, 071 ]', '[ 255, 069, 000 ]', '[ 219, 112, 147 ]', '[ 176, 048, 096 ]', '[ 255, 192, 203 ]', '[ 255, 182, 193 ]', '[ 255, 020, 147 ]', '[ 255, 105, 180 ]', '[ 238, 130, 238 ]', '[ 208, 032, 144 ]', '[ 255, 000, 255 ]', '[ 148, 000, 211 ]', '[ 138, 043, 226 ]']
enumeration set.state: ['black', 'white', 'grey', 'gray', 'grey_light', 'grey_slate', 'grey_steel', 'blue', 'blue_light', 'blue_medium', 'blue_dark', 'blue_navy', 'blue_royal', 'blue_sky', 'blue_steel', 'turquoise', 'colourless', 'cyan', 'cyan_light', 'green', 'green_light', 'green_dark', 'green_sea', 'green_lime', 'green_olive', 'green_khaki', 'yellow', 'yellow_light', 'yellow_gold', 'brown', 'brown_sienna', 'brown_beige', 'brown_tan', 'salmon', 'salmon_light', 'salmon_dark', 'orange', 'orange_dark', 'red', 'red_coral', 'red_tomato', 'red_orange', 'red_violet', 'red_maroon', 'pink', 'pink_light', 'pink_deep', 'pink_hot', 'violet', 'violet_red', 'violet_magenta', 'violet_dark', 'violet_blue']
name.category id: model_site
name.object id: display_colour
type.container: Single
type.contents: Word
type.purpose: State
type.source: Assigned
subclass of: MODEL SITE
subclass of: Assigned
subclass of: Single
subclass of: State
subclass of: Word

model site.fract xyz
type: Class
pref label: _model_site.fract_xyz
definition.id: _model_site.fract_xyz
definition.update: 2021-03-01
description.text: Vector of fractional atom site coordinates.
method.expression: With m as model_site xyz = _atom_site[m.label].fract_xyz _model_site.fract_xyz = SymEquiv(m.symop, xyz)
method.purpose: Evaluation
name.category id: model_site
name.object id: fract_xyz
type.container: Matrix
type.contents: Real
type.dimension: [3]
type.purpose: Measurand
type.source: Derived
units.code: none
subclass of: MODEL SITE
subclass of: Derived
subclass of: Matrix
subclass of: Measurand
subclass of: Real

model site.fract xyz su
type: Class
pref label: _model_site.fract_xyz_su
definition.id: _model_site.fract_xyz_su
definition.update: 2023-07-01
description.text: Standard uncertainty of _model_site.fract_xyz.
name.category id: model_site
name.linked item id: _model_site.fract_xyz
name.object id: fract_xyz_su
type.container: Matrix
type.contents: Real
type.dimension: [3]
type.purpose: SU
type.source: Related
units.code: none
subclass of: MODEL SITE
subclass of: Matrix
subclass of: Real
subclass of: Related
subclass of: SU

model site.id
type: Class
pref label: _model_site.id
definition.id: _model_site.id
definition.update: 2023-02-02
description.text: An identifier for the model site that is unique within its loop.
name.category id: model_site
name.object id: id
type.container: Single
type.contents: Word
type.purpose: Key
type.source: Derived
subclass of: MODEL SITE
subclass of: Derived
subclass of: Key
subclass of: Single
subclass of: Word

model site.index
type: Class
pref label: _model_site.index
definition.id: _model_site.index
definition.update: 2021-03-01
description.text: Index number of an atomic site in the connected molecule.
enumeration.range: 1:
name.category id: model_site
name.object id: index
type.container: Single
type.contents: Integer
type.purpose: Number
type.source: Assigned
units.code: none
subclass of: MODEL SITE
subclass of: Assigned
subclass of: Integer
subclass of: Number
subclass of: Single

model site.label
type: Class
pref label: _model_site.label
definition.id: _model_site.label
definition.update: 2012-11-22
description.text: Code identifies a site in the ATOM_SITE category of data.
name.category id: model_site
name.linked item id: _atom_site.label
name.object id: label
type.container: Single
type.contents: Word
type.purpose: Link
type.source: Related
subclass of: MODEL SITE
subclass of: Link
subclass of: Related
subclass of: Single
subclass of: Word

model site.mole index
type: Class
pref label: _model_site.mole_index
definition.id: _model_site.mole_index
definition.update: 2023-01-13
description.text: Index number of distinct molecules in the cell, not related by symmetry.
enumeration.range: 1:
name.category id: model_site
name.object id: mole_index
type.container: Single
type.contents: Integer
type.purpose: Number
type.source: Assigned
units.code: none
subclass of: MODEL SITE
subclass of: Assigned
subclass of: Integer
subclass of: Number
subclass of: Single

model site.radius bond
type: Class
pref label: _model_site.radius_bond
definition.id: _model_site.radius_bond
definition.update: 2012-11-22
description.text: Atomic radius of atom located at this site.
enumeration.range: 0.1:
method.expression: With m as model_site _model_site.radius_bond = _atom_type[m.type_symbol].radius_bond
method.purpose: Evaluation
name.category id: model_site
name.object id: radius_bond
type.container: Single
type.contents: Real
type.purpose: Number
type.source: Derived
units.code: angstroms
subclass of: MODEL SITE
subclass of: Derived
subclass of: Number
subclass of: Real
subclass of: Single

model site.radius contact
type: Class
pref label: _model_site.radius_contact
definition.id: _model_site.radius_contact
definition.update: 2012-11-22
description.text: Atomic contact radius of atom specie located at this site.
enumeration.range: 1.0:
method.expression: With m as model_site _model_site.radius_contact = _atom_type[m.type_symbol].radius_contact
method.purpose: Evaluation
name.category id: model_site
name.object id: radius_contact
type.container: Single
type.contents: Real
type.purpose: Number
type.source: Derived
units.code: angstroms
subclass of: MODEL SITE
subclass of: Derived
subclass of: Number
subclass of: Real
subclass of: Single

model site.symop
type: Class
pref label: _model_site.symop
definition.id: _model_site.symop
definition.update: 2023-06-19
description.text: Data item specifying the symmetry operation codes applied to the atom sites involved in a specific geometric configuration. The symmetry code of each atom site as the symmetry-equivalent position number 'n' and the cell translation number 'pqr'. These numbers are combined to form the code 'n pqr' or n_pqr. The character string n_pqr is composed as follows: n refers to the symmetry operation that is applied to the coordinates stored in _atom_site.fract_xyz. It must match a number given in _space_group_symop.id (or one of its aliases, such as _symmetry_equiv_pos_site_id). p, q and r refer to the translations that are subsequently applied to the symmetry transformed coordinates to generate the atom used in calculating the angle. These translations (x,y,z) are related to (p,q,r) by the relations p = 5 + x q = 5 + y r = 5 + z
description example.case: ['4', '7_645', '.']
description example.detail: ['4th symmetry operation applied.', '7th symm. posn.; +a on x; -b on y.', 'No symmetry or translation to site.']
enumeration.default: 1_555
name.category id: model_site
name.object id: symop
type.container: Single
type.contents: Symop
type.purpose: Composite
type.source: Derived
subclass of: MODEL SITE
subclass of: Composite
subclass of: Derived
subclass of: Single
subclass of: Symop

model site.type symbol
type: Class
pref label: _model_site.type_symbol
definition.id: _model_site.type_symbol
definition.update: 2021-10-27
description.text: Code to identify the atom specie(s) occupying this site.
method.expression: _model_site.type_symbol = AtomType ( _model_site.label )
method.purpose: Evaluation
name.category id: model_site
name.linked item id: _atom_type.symbol
name.object id: type_symbol
type.container: Single
type.contents: Word
type.purpose: Link
type.source: Related
subclass of: MODEL SITE
subclass of: Link
subclass of: Related
subclass of: Single
subclass of: Word

publ.contact letter
type: Class
pref label: _publ.contact_letter
alias.definition id: _publ_contact_letter
definition.id: _publ.contact_letter
definition.update: 2012-11-29
description.text: A letter submitted to the journal editor by the contact author.
name.category id: publ
name.object id: contact_letter
type.container: Single
type.contents: Text
type.purpose: Describe
type.source: Recorded
subclass of: PUBL
subclass of: Describe
subclass of: Recorded
subclass of: Single
subclass of: Text

publ author.address
type: Class
pref label: _publ_author.address
alias.definition id: _publ_author_address
definition.id: _publ_author.address
definition.update: 2019-01-09
description.text: The address of a publication author. If there is more than one author, this will be looped with _publ_author.name.
description example.case: Department Institute Street City and postcode COUNTRY
name.category id: publ_author
name.object id: address
type.container: Single
type.contents: Text
type.purpose: Describe
type.source: Recorded
subclass of: PUBL AUTHOR
subclass of: Describe
subclass of: Recorded
subclass of: Single
subclass of: Text

publ author.email
type: Class
pref label: _publ_author.email
alias.definition id: _publ_author_email
definition.id: _publ_author.email
definition.update: 2019-01-09
description.text: The e-mail address of a publication author. If there is more than one author, this will be looped with _publ_author.name. The format of e-mail addresses is given in Section 3.4, Address Specification, of Internet Message Format, RFC 2822, P. Resnick (Editor), Network Standards Group, April 2001.
name.category id: publ_author
name.object id: email
type.container: Single
type.contents: Text
type.purpose: Describe
type.source: Recorded
subclass of: PUBL AUTHOR
subclass of: Describe
subclass of: Recorded
subclass of: Single
subclass of: Text

publ author.footnote
type: Class
pref label: _publ_author.footnote
alias.definition id: _publ_author_footnote
definition.id: _publ_author.footnote
definition.update: 2012-12-13
description.text: A footnote accompanying an author's name in the list of authors of a paper. Typically indicates sabbatical address, additional affiliations or date of decease.
name.category id: publ_author
name.object id: footnote
type.container: Single
type.contents: Text
type.purpose: Describe
type.source: Recorded
subclass of: PUBL AUTHOR
subclass of: Describe
subclass of: Recorded
subclass of: Single
subclass of: Text

publ author.id
type: Class
pref label: _publ_author.id
definition.id: _publ_author.id
definition.update: 2023-02-02
description.text: Arbitrary identifier for this author.
method.expression: _enumeration.default = Unique_id(publ_author.id)
method.purpose: Definition
name.category id: publ_author
name.object id: id
type.container: Single
type.contents: Word
type.purpose: Key
type.source: Related
subclass of: PUBL AUTHOR
subclass of: Key
subclass of: Related
subclass of: Single
subclass of: Word

publ author.id IUCr
type: Class
pref label: _publ_author.id_IUCr
alias.definition id: _publ_author_id_IUCr
definition.id: _publ_author.id_IUCr
definition.update: 2023-02-02
description.text: Identifier in the IUCr contact database of a publication author. This identifier may be available from the World Directory of Crystallographers (http://wdc.iucr.org).
name.category id: publ_author
name.object id: id_IUCr
type.container: Single
type.contents: Word
type.purpose: Encode
type.source: Recorded
subclass of: PUBL AUTHOR
subclass of: Encode
subclass of: Recorded
subclass of: Single
subclass of: Word

publ author.id ORCID
type: Class
pref label: _publ_author.id_ORCID
alias.definition id: _publ_author_id_ORCID
definition.id: _publ_author.id_ORCID
definition.update: 2023-02-02
description.text: Identifier in the ORCID Registry of a publication author. ORCID is an open, non-profit, community-driven service to provide a registry of unique researcher identifiers (https://orcid.org/).
description example.case: 0000-0003-0391-0002
name.category id: publ_author
name.object id: id_ORCID
type.container: Single
type.contents: Code
type.purpose: Encode
type.source: Recorded
subclass of: PUBL AUTHOR
subclass of: Code
subclass of: Encode
subclass of: Recorded
subclass of: Single

publ author.id audit
type: Class
pref label: _publ_author.id_audit
definition.id: _publ_author.id_audit
definition.update: 2023-02-02
description.text: Identifier corresponding to this author in the AUDIT_AUTHOR category list, if present.
name.category id: publ_author
name.linked item id: _audit_author.id
name.object id: id_audit
type.container: Single
type.contents: Word
type.purpose: Link
type.source: Related
subclass of: PUBL AUTHOR
subclass of: Link
subclass of: Related
subclass of: Single
subclass of: Word

publ author.name
type: Class
pref label: _publ_author.name
alias.definition id: _publ_author_name
definition.id: _publ_author.name
definition.update: 2023-01-10
description.text: The name of a publication author. If there are multiple authors, this will be looped with _publ_author.address. The family name(s), followed by a comma and including any dynastic components, precedes the first names or initials. For authors with only one name, provide the full name without abbreviation.
description example.case: ['Bleary, Percival R.', "O'Neil, F.K.", 'Van den Bossche, G.', 'Yang, D.-L.', 'Simonov, Yu.A', 'Müller, H.A.', 'Ross II, C.R.', 'Chandra']
name.category id: publ_author
name.object id: name
type.container: Single
type.contents: Text
type.purpose: Describe
type.source: Recorded
subclass of: PUBL AUTHOR
subclass of: Describe
subclass of: Recorded
subclass of: Single
subclass of: Text

publ author.phone
type: Class
pref label: _publ_author.phone
alias.definition id: _publ_author_phone
definition.id: _publ_author.phone
definition.update: 2014-06-12
description.text: Telephone number of the author submitting the manuscript and data block. The recommended style starts with the international dialing prefix, followed by the area code in parentheses, followed by the local number and any extension number prefixed by 'x', with no spaces. The earlier convention of including the international dialing prefix in parentheses is no longer recommended.
description example.case: ['12(34)9477330', '12()349477330', '12(34)9477330x5543']
name.category id: publ_author
name.object id: phone
type.container: Single
type.contents: Text
type.purpose: Describe
type.source: Recorded
subclass of: PUBL AUTHOR
subclass of: Describe
subclass of: Recorded
subclass of: Single
subclass of: Text

publ body.contents
type: Class
pref label: _publ_body.contents
alias.definition id: _publ_body_contents
definition.id: _publ_body.contents
definition.update: 2012-12-13
description.text: A text section of a submitted paper.
name.category id: publ_body
name.object id: contents
type.container: Single
type.contents: Text
type.purpose: Describe
type.source: Recorded
subclass of: PUBL BODY
subclass of: Describe
subclass of: Recorded
subclass of: Single
subclass of: Text

publ body.element
type: Class
pref label: _publ_body.element
alias.definition id: _publ_body_element
definition.id: _publ_body.element
definition.update: 2012-12-13
description.text: The functional role of the associated text section.
enumeration.default: section
enumeration set.state: ['section', 'subsection', 'subsubsection', 'appendix', 'footnote']
name.category id: publ_body
name.object id: element
type.container: Single
type.contents: Text
type.purpose: State
type.source: Assigned
subclass of: PUBL BODY
subclass of: Assigned
subclass of: Single
subclass of: State
subclass of: Text

publ body.format
type: Class
pref label: _publ_body.format
alias.definition id: _publ_body_format
definition.id: _publ_body.format
definition.update: 2012-12-13
description.text: Enumerated state indicating the appropriate typesetting conventions for accented characters and special symbols in the text section.
enumeration.default: cif
enumeration set.detail: ['No coding for special symbols.', 'CIF convention.', 'LaTeX.', 'Rich Text Format.', 'SGML (ISO 8879).', 'TeX.', 'troff or nroff.']
enumeration set.state: ['ascii', 'cif', 'latex', 'rtf', 'sgml', 'tex', 'troff']
name.category id: publ_body
name.object id: format
type.container: Single
type.contents: Text
type.purpose: State
type.source: Assigned
subclass of: PUBL BODY
subclass of: Assigned
subclass of: Single
subclass of: State
subclass of: Text

publ body.label
type: Class
pref label: _publ_body.label
alias.definition id: _publ_body_label
definition.id: _publ_body.label
definition.update: 2021-10-27
description.text: Unique identifier for each part of the body of the paper.
description example.case: ['1', '1.1', '2.1.3']
name.category id: publ_body
name.object id: label
type.container: Single
type.contents: Word
type.purpose: Encode
type.source: Assigned
subclass of: PUBL BODY
subclass of: Assigned
subclass of: Encode
subclass of: Single
subclass of: Word

publ body.title
type: Class
pref label: _publ_body.title
alias.definition id: _publ_body_title
definition.id: _publ_body.title
definition.update: 2012-12-13
description.text: Title of the associated section of text.
name.category id: publ_body
name.object id: title
type.container: Single
type.contents: Text
type.purpose: Describe
type.source: Recorded
subclass of: PUBL BODY
subclass of: Describe
subclass of: Recorded
subclass of: Single
subclass of: Text

publ contact author.address
type: Class
pref label: _publ_contact_author.address
alias.definition id: ['_publ_contact_author_address', '_publ.contact_author_address']
definition.id: _publ_contact_author.address
definition.update: 2012-11-29
description.text: The address of the author submitting the manuscript and data block. This is the person contacted by the journal editorial staff.
description example.case: Department of Chemistry and Biochemistry University of Guelph Ontario Canada N1G 2W1
name.category id: publ_contact_author
name.object id: address
type.container: Single
type.contents: Text
type.purpose: Describe
type.source: Recorded
subclass of: PUBL CONTACT AUTHOR
subclass of: Describe
subclass of: Recorded
subclass of: Single
subclass of: Text

publ contact author.email
type: Class
pref label: _publ_contact_author.email
alias.definition id: ['_publ_contact_author_email', '_publ.contact_author_email']
definition.id: _publ_contact_author.email
definition.update: 2014-06-12
description.text: E-mail address in a form recognizable to international networks. The format of e-mail addresses is given in Section 3.4, Address Specification, of Internet Message Format, RFC 2822, P. Resnick (Editor), Network Standards Group, April 2001.
description example.case: ['name@host.domain.country', 'banjo.patterson@gulgong.edu.au']
name.category id: publ_contact_author
name.object id: email
type.container: Single
type.contents: Text
type.purpose: Encode
type.source: Recorded
subclass of: PUBL CONTACT AUTHOR
subclass of: Encode
subclass of: Recorded
subclass of: Single
subclass of: Text

publ contact author.fax
type: Class
pref label: _publ_contact_author.fax
alias.definition id: ['_publ_contact_author_fax', '_publ.contact_author_fax']
definition.id: _publ_contact_author.fax
definition.update: 2012-11-29
description.text: Facsimile telephone number of the author submitting the manuscript and data block. The recommended style is the international dialing prefix, followed by the area code in parentheses, followed by the local number with no spaces. The earlier convention of including the international dialing prefix in parentheses is no longer recommended.
name.category id: publ_contact_author
name.object id: fax
type.container: Single
type.contents: Text
type.purpose: Encode
type.source: Recorded
subclass of: PUBL CONTACT AUTHOR
subclass of: Encode
subclass of: Recorded
subclass of: Single
subclass of: Text

publ contact author.id
type: Class
pref label: _publ_contact_author.id
definition.id: _publ_contact_author.id
definition.update: 2023-02-02
description.text: Arbitrary identifier for this author.
method.expression: with pca as publ_contact_author count = 0 target = '' loop pa as publ_author { if (pca.name == pa.name) { count++ target = pa.id } } if (count == 1) { _enumeration.default = target } else { _enumeration.default = missing }
method.purpose: Definition
name.category id: publ_contact_author
name.linked item id: _publ_author.id
name.object id: id
type.container: Single
type.contents: Word
type.purpose: Link
type.source: Related
subclass of: PUBL CONTACT AUTHOR
subclass of: Link
subclass of: Related
subclass of: Single
subclass of: Word

publ contact author.id IUCr
type: Class
pref label: _publ_contact_author.id_IUCr
alias.definition id: _publ_contact_author_id_IUCr
definition.id: _publ_contact_author.id_IUCr
definition.update: 2023-02-02
description.text: Identifier in the IUCr contact database of the author submitting the manuscript and data block. This identifier may be available from the World Directory of Crystallographers (https://wdc.iucr.org/).
name.category id: publ_contact_author
name.object id: id_IUCr
type.container: Single
type.contents: Word
type.purpose: Encode
type.source: Recorded
subclass of: PUBL CONTACT AUTHOR
subclass of: Encode
subclass of: Recorded
subclass of: Single
subclass of: Word

publ contact author.id ORCID
type: Class
pref label: _publ_contact_author.id_ORCID
alias.definition id: _publ_contact_author_id_ORCID
definition.id: _publ_contact_author.id_ORCID
definition.update: 2023-02-02
description.text: Identifier in the ORCID Registry of the author submitting the manuscript and data block. ORCID is an open, non-profit, community-driven service to provide a registry of unique researcher identifiers (https://orcid.org/).
description example.case: 0000-0003-0391-0002
name.category id: publ_contact_author
name.object id: id_ORCID
type.container: Single
type.contents: Code
type.purpose: Encode
type.source: Recorded
subclass of: PUBL CONTACT AUTHOR
subclass of: Code
subclass of: Encode
subclass of: Recorded
subclass of: Single

publ contact author.name
type: Class
pref label: _publ_contact_author.name
alias.definition id: ['_publ_contact_author_name', '_publ.contact_author', '_publ_contact_author', '_publ.contact_author_name']
definition.id: _publ_contact_author.name
definition.update: 2012-11-29
description.text: The name of the author(s) submitting the manuscript and data block. This is the person contacted by the journal editorial staff.
description example.case: Professor George Ferguson
name.category id: publ_contact_author
name.object id: name
type.container: Single
type.contents: Text
type.purpose: Describe
type.source: Recorded
subclass of: PUBL CONTACT AUTHOR
subclass of: Describe
subclass of: Recorded
subclass of: Single
subclass of: Text

publ contact author.phone
type: Class
pref label: _publ_contact_author.phone
alias.definition id: ['_publ_contact_author_phone', '_publ.contact_author_phone']
definition.id: _publ_contact_author.phone
definition.update: 2012-11-29
description.text: Telephone number of author submitting the manuscript and data block. The recommended style is the international dialing prefix, followed by the area code in parentheses, followed by the local number and any extension number prefixed by 'x', with no spaces. The earlier convention of including the international dialing prefix in parentheses is no longer recommended.
description example.case: ['12(34)9477330', '12()349477330', '12(34)9477330x5543']
name.category id: publ_contact_author
name.object id: phone
type.container: Single
type.contents: Text
type.purpose: Encode
type.source: Recorded
subclass of: PUBL CONTACT AUTHOR
subclass of: Encode
subclass of: Recorded
subclass of: Single
subclass of: Text

publ manuscript.creation
type: Class
pref label: _publ_manuscript.creation
alias.definition id: ['_publ_manuscript_creation', '_publ.manuscript_creation']
definition.id: _publ_manuscript.creation
definition.update: 2023-01-13
description.text: A description of the word processor package and computer used to create the manuscript stored as _publ_manuscript.processed.
name.category id: publ_manuscript
name.object id: creation
type.container: Single
type.contents: Text
type.purpose: Describe
type.source: Recorded
subclass of: PUBL MANUSCRIPT
subclass of: Describe
subclass of: Recorded
subclass of: Single
subclass of: Text

publ manuscript.processed
type: Class
pref label: _publ_manuscript.processed
alias.definition id: ['_publ_manuscript_processed', '_publ.manuscript_processed']
definition.id: _publ_manuscript.processed
definition.update: 2012-11-29
description.text: The full manuscript of a paper (excluding possibly the figures and the tables) output in ASCII characters from a word processor. Information about the generation of this data item must be specified in the data item _publ_manuscript.creation.
name.category id: publ_manuscript
name.object id: processed
type.container: Single
type.contents: Text
type.purpose: Describe
type.source: Recorded
subclass of: PUBL MANUSCRIPT
subclass of: Describe
subclass of: Recorded
subclass of: Single
subclass of: Text

publ manuscript.text
type: Class
pref label: _publ_manuscript.text
alias.definition id: ['_publ_manuscript_text', '_publ.manuscript_text']
definition.id: _publ_manuscript.text
definition.update: 2012-11-29
description.text: The full manuscript of a paper (excluding figures and possibly the tables) output as standard ASCII text.
name.category id: publ_manuscript
name.object id: text
type.container: Single
type.contents: Text
type.purpose: Describe
type.source: Recorded
subclass of: PUBL MANUSCRIPT
subclass of: Describe
subclass of: Recorded
subclass of: Single
subclass of: Text

publ manuscript incl extra.defn
type: Class
pref label: _publ_manuscript_incl_extra.defn
alias.definition id: ['_publ_manuscript_incl_extra_defn', '_publ_manuscript_incl.extra_defn']
definition.id: _publ_manuscript_incl_extra.defn
definition.update: 2012-12-13
description.text: Yes/No flags whether the corresponding data item marked for inclusion in a journal request list is a standard CIF definition or not.
enumeration.default: yes
enumeration set.detail: ['Include item in journal request list.', 'Include item in journal request list.', 'Exclude item in journal request list.', 'Exclude item in journal request list.']
enumeration set.state: ['yes', 'y', 'no', 'n']
name.category id: publ_manuscript_incl_extra
name.object id: defn
type.container: Single
type.contents: Text
type.purpose: State
type.source: Assigned
subclass of: PUBL MANUSCRIPT INCL EXTRA
subclass of: Assigned
subclass of: Single
subclass of: State
subclass of: Text

publ manuscript incl extra.info
type: Class
pref label: _publ_manuscript_incl_extra.info
alias.definition id: ['_publ_manuscript_incl_extra_info', '_publ_manuscript_incl.extra_info']
definition.id: _publ_manuscript_incl_extra.info
definition.update: 2012-12-13
description.text: A short note indicating the reason why the author wishes the corresponding data item marked for inclusion in the journal request list to be published.
name.category id: publ_manuscript_incl_extra
name.object id: info
type.container: Single
type.contents: Text
type.purpose: Describe
type.source: Recorded
subclass of: PUBL MANUSCRIPT INCL EXTRA
subclass of: Describe
subclass of: Recorded
subclass of: Single
subclass of: Text

publ manuscript incl extra.item
type: Class
pref label: _publ_manuscript_incl_extra.item
alias.definition id: ['_publ_manuscript_incl_extra_item', '_publ_manuscript_incl.extra_item']
definition.id: _publ_manuscript_incl_extra.item
definition.update: 2012-12-13
description.text: The data name (i.e. Tag) of a specific data item included in the manuscript which is not normally requested by the journal. The values of this item are the extra data names (which MUST be enclosed in single quotes) that will be added to the journal request list.
name.category id: publ_manuscript_incl_extra
name.object id: item
type.container: Single
type.contents: Tag
type.purpose: Encode
type.source: Assigned
subclass of: PUBL MANUSCRIPT INCL EXTRA
subclass of: Assigned
subclass of: Encode
subclass of: Single
subclass of: Tag

publ requested.category
type: Class
pref label: _publ_requested.category
alias.definition id: ['_publ_requested_category', '_publ.requested_category']
definition.id: _publ_requested.category
definition.update: 2012-12-13
description.text: The category of paper submitted. For submission to Acta Crystallographica Section C or Acta Crystallographica Section E, ONLY those codes indicated for use with those journals should be used.
enumeration.default: FA
enumeration set.detail: ['Addenda and Errata (Acta C, Acta E).', 'CIF-access paper - inorganic (Acta C) (no longer in use).', 'CIF-access paper - metal-organic (Acta C) (no longer in use).', 'CIF-access paper - organic (Acta C) (no longer in use).', 'Electronic submission - inorganic (Acta E).', 'Electronic submission - metal-organic (Acta E).', 'Electronic submission - organic (Acta E).', 'Full article.', 'Full submission - inorganic (Acta C).', 'Full submission - metal-organic (Acta C).', 'Full submission - organic (Acta C).', 'Research communications - inorganic compounds (Acta E).', 'Research communications - metal-organic compounds (Acta E).', 'Research communications - organic compounds (Acta E).', 'Data reports - inorganic compounds (Acta E).', 'Data reports - metal-organic compounds (Acta E).', 'Data reports - organic compounds (Acta E).', 'Inorganic compounds (Acta E).', 'Metal-organic compounds (Acta E).', 'Organic compounds (Acta E).', 'Short communication.']
enumeration set.state: ['AD', 'CI', 'CM', 'CO', 'EI', 'EM', 'EO', 'FA', 'FI', 'FM', 'FO', 'GI', 'GM', 'GO', 'HI', 'HM', 'HO', 'QI', 'QM', 'QO', 'SC']
name.category id: publ_requested
name.object id: category
type.container: Single
type.contents: Text
type.purpose: State
type.source: Assigned
subclass of: PUBL REQUESTED
subclass of: Assigned
subclass of: Single
subclass of: State
subclass of: Text

publ requested.coeditor name
type: Class
pref label: _publ_requested.coeditor_name
alias.definition id: ['_publ_requested_coeditor_name', '_publ.requested_coeditor_name']
definition.id: _publ_requested.coeditor_name
definition.update: 2021-08-18
description.text: The name of the coeditor whom the authors would like to process the submitted manuscript.
name.category id: publ_requested
name.object id: coeditor_name
type.container: Single
type.contents: Text
type.purpose: Describe
type.source: Recorded
subclass of: PUBL REQUESTED
subclass of: Describe
subclass of: Recorded
subclass of: Single
subclass of: Text

publ requested.journal
type: Class
pref label: _publ_requested.journal
alias.definition id: ['_publ_requested_journal', '_publ.requested_journal']
definition.id: _publ_requested.journal
definition.update: 2012-12-13
description.text: Name of the journal to which the manuscript is being submitted.
name.category id: publ_requested
name.object id: journal
type.container: Single
type.contents: Text
type.purpose: Describe
type.source: Recorded
subclass of: PUBL REQUESTED
subclass of: Describe
subclass of: Recorded
subclass of: Single
subclass of: Text

publ section.abstract
type: Class
pref label: _publ_section.abstract
alias.definition id: ['_publ_section_abstract', '_publ.section_abstract']
definition.id: _publ_section.abstract
definition.update: 2012-11-29
description.text: The abstract of the submitted paper.
name.category id: publ_section
name.object id: abstract
type.container: Single
type.contents: Text
type.purpose: Describe
type.source: Recorded
subclass of: PUBL SECTION
subclass of: Describe
subclass of: Recorded
subclass of: Single
subclass of: Text

publ section.acknowledgements
type: Class
pref label: _publ_section.acknowledgements
alias.definition id: ['_publ_section_acknowledgements', '_publ.section_acknowledgements']
definition.id: _publ_section.acknowledgements
definition.update: 2012-11-29
description.text: The acknowledgements section of the submitted paper.
name.category id: publ_section
name.object id: acknowledgements
type.container: Single
type.contents: Text
type.purpose: Describe
type.source: Recorded
subclass of: PUBL SECTION
subclass of: Describe
subclass of: Recorded
subclass of: Single
subclass of: Text

publ section.comment
type: Class
pref label: _publ_section.comment
alias.definition id: ['_publ_section_comment', '_publ.section_comment']
definition.id: _publ_section.comment
definition.update: 2013-02-22
description.text: The comment section of the submitted paper.
name.category id: publ_section
name.object id: comment
type.container: Single
type.contents: Text
type.purpose: Describe
type.source: Recorded
subclass of: PUBL SECTION
subclass of: Describe
subclass of: Recorded
subclass of: Single
subclass of: Text

publ section.discussion
type: Class
pref label: _publ_section.discussion
alias.definition id: ['_publ_section_discussion', '_publ.section_discussion']
definition.id: _publ_section.discussion
definition.update: 2012-11-29
description.text: The discussion section of the submitted paper.
name.category id: publ_section
name.object id: discussion
type.container: Single
type.contents: Text
type.purpose: Describe
type.source: Recorded
subclass of: PUBL SECTION
subclass of: Describe
subclass of: Recorded
subclass of: Single
subclass of: Text

publ section.experimental
type: Class
pref label: _publ_section.experimental
alias.definition id: ['_publ_section_experimental', '_publ.section_experimental']
definition.id: _publ_section.experimental
definition.update: 2012-11-29
description.text: The experimental section of the submitted paper.
name.category id: publ_section
name.object id: experimental
type.container: Single
type.contents: Text
type.purpose: Describe
type.source: Recorded
subclass of: PUBL SECTION
subclass of: Describe
subclass of: Recorded
subclass of: Single
subclass of: Text

publ section.exptl prep
type: Class
pref label: _publ_section.exptl_prep
alias.definition id: ['_publ_section_exptl_prep', '_publ.section_exptl_prep']
definition.id: _publ_section.exptl_prep
definition.update: 2012-11-29
description.text: The experimental preparation section of the submitted paper.
name.category id: publ_section
name.object id: exptl_prep
type.container: Single
type.contents: Text
type.purpose: Describe
type.source: Recorded
subclass of: PUBL SECTION
subclass of: Describe
subclass of: Recorded
subclass of: Single
subclass of: Text

publ section.exptl refinement
type: Class
pref label: _publ_section.exptl_refinement
alias.definition id: ['_publ_section_exptl_refinement', '_publ.section_exptl_refinement']
definition.id: _publ_section.exptl_refinement
definition.update: 2012-11-29
description.text: The experimental refinement section of the submitted paper.
name.category id: publ_section
name.object id: exptl_refinement
type.container: Single
type.contents: Text
type.purpose: Describe
type.source: Recorded
subclass of: PUBL SECTION
subclass of: Describe
subclass of: Recorded
subclass of: Single
subclass of: Text

publ section.exptl solution
type: Class
pref label: _publ_section.exptl_solution
alias.definition id: ['_publ_section_exptl_solution', '_publ.section_exptl_solution']
definition.id: _publ_section.exptl_solution
definition.update: 2012-11-29
description.text: The experimental solution section of the submitted paper.
name.category id: publ_section
name.object id: exptl_solution
type.container: Single
type.contents: Text
type.purpose: Describe
type.source: Recorded
subclass of: PUBL SECTION
subclass of: Describe
subclass of: Recorded
subclass of: Single
subclass of: Text

publ section.figure captions
type: Class
pref label: _publ_section.figure_captions
alias.definition id: ['_publ_section_figure_captions', '_publ.section_figure_captions']
definition.id: _publ_section.figure_captions
definition.update: 2012-11-29
description.text: The figure captions of the submitted paper.
name.category id: publ_section
name.object id: figure_captions
type.container: Single
type.contents: Text
type.purpose: Describe
type.source: Recorded
subclass of: PUBL SECTION
subclass of: Describe
subclass of: Recorded
subclass of: Single
subclass of: Text

publ section.introduction
type: Class
pref label: _publ_section.introduction
alias.definition id: ['_publ_section_introduction', '_publ.section_introduction']
definition.id: _publ_section.introduction
definition.update: 2012-11-29
description.text: The introduction section of the submitted paper.
name.category id: publ_section
name.object id: introduction
type.container: Single
type.contents: Text
type.purpose: Describe
type.source: Recorded
subclass of: PUBL SECTION
subclass of: Describe
subclass of: Recorded
subclass of: Single
subclass of: Text

publ section.keywords
type: Class
pref label: _publ_section.keywords
alias.definition id: ['_publ_section_keywords', '_publ.section_keywords']
definition.id: _publ_section.keywords
definition.update: 2012-11-29
description.text: The keywords of the submitted paper.
name.category id: publ_section
name.object id: keywords
type.container: Single
type.contents: Text
type.purpose: Describe
type.source: Recorded
subclass of: PUBL SECTION
subclass of: Describe
subclass of: Recorded
subclass of: Single
subclass of: Text

publ section.references
type: Class
pref label: _publ_section.references
alias.definition id: ['_publ_section_references', '_publ.section_references']
definition.id: _publ_section.references
definition.update: 2012-11-29
description.text: The references section of the submitted paper.
name.category id: publ_section
name.object id: references
type.container: Single
type.contents: Text
type.purpose: Describe
type.source: Recorded
subclass of: PUBL SECTION
subclass of: Describe
subclass of: Recorded
subclass of: Single
subclass of: Text

publ section.related literature
type: Class
pref label: _publ_section.related_literature
alias.definition id: ['_publ_section_related_literature', '_publ.section_related_literature']
definition.id: _publ_section.related_literature
definition.update: 2012-11-29
description.text: The related literature section of the submitted paper.
name.category id: publ_section
name.object id: related_literature
type.container: Single
type.contents: Text
type.purpose: Describe
type.source: Recorded
subclass of: PUBL SECTION
subclass of: Describe
subclass of: Recorded
subclass of: Single
subclass of: Text

publ section.synopsis
type: Class
pref label: _publ_section.synopsis
alias.definition id: ['_publ_section_synopsis', '_publ.section_synopsis']
definition.id: _publ_section.synopsis
definition.update: 2012-11-29
description.text: The synopsis of the submitted paper.
name.category id: publ_section
name.object id: synopsis
type.container: Single
type.contents: Text
type.purpose: Describe
type.source: Recorded
subclass of: PUBL SECTION
subclass of: Describe
subclass of: Recorded
subclass of: Single
subclass of: Text

publ section.table legends
type: Class
pref label: _publ_section.table_legends
alias.definition id: ['_publ_section_table_legends', '_publ.section_table_legends']
definition.id: _publ_section.table_legends
definition.update: 2012-11-29
description.text: The table legends of the submitted paper.
name.category id: publ_section
name.object id: table_legends
type.container: Single
type.contents: Text
type.purpose: Describe
type.source: Recorded
subclass of: PUBL SECTION
subclass of: Describe
subclass of: Recorded
subclass of: Single
subclass of: Text

publ section.title
type: Class
pref label: _publ_section.title
alias.definition id: ['_publ_section_title', '_publ.section_title']
definition.id: _publ_section.title
definition.update: 2012-11-29
description.text: The full title of the submitted paper.
name.category id: publ_section
name.object id: title
type.container: Single
type.contents: Text
type.purpose: Describe
type.source: Recorded
subclass of: PUBL SECTION
subclass of: Describe
subclass of: Recorded
subclass of: Single
subclass of: Text

publ section.title footnote
type: Class
pref label: _publ_section.title_footnote
alias.definition id: ['_publ_section_title_footnote', '_publ.section_title_footnote']
definition.id: _publ_section.title_footnote
definition.update: 2012-11-29
description.text: Footnote (if any) to the title of the submitted paper.
name.category id: publ_section
name.object id: title_footnote
type.container: Single
type.contents: Text
type.purpose: Describe
type.source: Recorded
subclass of: PUBL SECTION
subclass of: Describe
subclass of: Recorded
subclass of: Single
subclass of: Text

refine.special details
type: Class
pref label: _refine.special_details
alias.definition id: ['_refine_special_details', '_refine.details']
definition.id: _refine.special_details
definition.update: 2012-11-20
description.text: Details of the refinement not specified by other data items.
name.category id: refine
name.object id: special_details
type.container: Single
type.contents: Text
type.purpose: Describe
type.source: Recorded
subclass of: REFINE
subclass of: Describe
subclass of: Recorded
subclass of: Single
subclass of: Text

refine diff.density RMS
type: Class
pref label: _refine_diff.density_RMS
alias.definition id: ['_refine_diff_density_RMS', '_refine.diff_density_RMS']
definition.id: _refine_diff.density_RMS
definition.update: 2023-01-12
description.text: Root mean square density value in a difference Fourier map. This value is measured with respect to the arithmetic mean density and is derived from summations over each grid point in the asymmetric unit of the cell. This quantity is useful for assessing the significance of *_min and *_max values, and also for defining suitable contour levels.
enumeration.range: -100.0:100.0
method.expression: # Default units. Applicable to x-ray, electron and gamma radiation. _units.code = "electrons_per_angstrom_cubed" If (_diffrn_radiation.probe == "neutron") _units.code = "femtometres_per_angstrom_cubed"
method.purpose: Definition
name.category id: refine_diff
name.object id: density_RMS
type.container: Single
type.contents: Real
type.purpose: Measurand
type.source: Derived
subclass of: REFINE DIFF
subclass of: Derived
subclass of: Measurand
subclass of: Real
subclass of: Single

refine diff.density RMS su
type: Class
pref label: _refine_diff.density_RMS_su
alias.definition id: ['_refine_diff_density_RMS_su', '_refine.diff_density_RMS_esd']
definition.id: _refine_diff.density_RMS_su
definition.update: 2023-01-12
description.text: Standard uncertainty of the root mean square density value in a difference Fourier map.
method.expression: # Default units. Applicable to x-ray, electron and gamma radiation. _units.code = "electrons_per_angstrom_cubed" If (_diffrn_radiation.probe == "neutron") _units.code = "femtometres_per_angstrom_cubed"
method.purpose: Definition
name.category id: refine_diff
name.linked item id: _refine_diff.density_RMS
name.object id: density_RMS_su
type.container: Single
type.contents: Real
type.purpose: SU
type.source: Related
subclass of: REFINE DIFF
subclass of: Real
subclass of: Related
subclass of: SU
subclass of: Single

refine diff.density max
type: Class
pref label: _refine_diff.density_max
alias.definition id: ['_refine_diff_density_max', '_refine.diff_density_max']
definition.id: _refine_diff.density_max
definition.update: 2023-01-12
description.text: Maximum density value in a difference Fourier map.
enumeration.range: -100.0:
method.expression: # Default units. Applicable to x-ray, electron and gamma radiation. _units.code = "electrons_per_angstrom_cubed" If (_diffrn_radiation.probe == "neutron") _units.code = "femtometres_per_angstrom_cubed"
method.purpose: Definition
name.category id: refine_diff
name.object id: density_max
type.container: Single
type.contents: Real
type.purpose: Measurand
type.source: Derived
subclass of: REFINE DIFF
subclass of: Derived
subclass of: Measurand
subclass of: Real
subclass of: Single

refine diff.density max su
type: Class
pref label: _refine_diff.density_max_su
alias.definition id: ['_refine_diff_density_max_su', '_refine.diff_density_max_esd']
definition.id: _refine_diff.density_max_su
definition.update: 2023-01-12
description.text: Standard uncertainty of the maximum density value in a difference Fourier map.
method.expression: # Default units. Applicable to x-ray, electron and gamma radiation. _units.code = "electrons_per_angstrom_cubed" If (_diffrn_radiation.probe == "neutron") _units.code = "femtometres_per_angstrom_cubed"
method.purpose: Definition
name.category id: refine_diff
name.linked item id: _refine_diff.density_max
name.object id: density_max_su
type.container: Single
type.contents: Real
type.purpose: SU
type.source: Related
subclass of: REFINE DIFF
subclass of: Real
subclass of: Related
subclass of: SU
subclass of: Single

refine diff.density min
type: Class
pref label: _refine_diff.density_min
alias.definition id: ['_refine_diff_density_min', '_refine.diff_density_min']
definition.id: _refine_diff.density_min
definition.update: 2023-01-12
description.text: Minimum density value in a difference Fourier map.
enumeration.range: :100.0
method.expression: # Default units. Applicable to x-ray, electron and gamma radiation. _units.code = "electrons_per_angstrom_cubed" If (_diffrn_radiation.probe == "neutron") _units.code = "femtometres_per_angstrom_cubed"
method.purpose: Definition
name.category id: refine_diff
name.object id: density_min
type.container: Single
type.contents: Real
type.purpose: Measurand
type.source: Derived
subclass of: REFINE DIFF
subclass of: Derived
subclass of: Measurand
subclass of: Real
subclass of: Single

refine diff.density min su
type: Class
pref label: _refine_diff.density_min_su
alias.definition id: ['_refine_diff_density_min_su', '_refine.diff_density_min_esd']
definition.id: _refine_diff.density_min_su
definition.update: 2023-01-12
description.text: Standard uncertainty of the minimum density value in a difference Fourier map.
method.expression: # Default units. Applicable to x-ray, electron and gamma radiation. _units.code = "electrons_per_angstrom_cubed" If (_diffrn_radiation.probe == "neutron") _units.code = "femtometres_per_angstrom_cubed"
method.purpose: Definition
name.category id: refine_diff
name.linked item id: _refine_diff.density_min
name.object id: density_min_su
type.container: Single
type.contents: Real
type.purpose: SU
type.source: Related
subclass of: REFINE DIFF
subclass of: Real
subclass of: Related
subclass of: SU
subclass of: Single

refine ls.F calc details
type: Class
pref label: _refine_ls.F_calc_details
alias.definition id: _refine_ls_F_calc_details
definition.id: _refine_ls.F_calc_details
definition.update: 2023-01-13
description.text: Details concerning the evaluation of the structure factors using the expression given in _refine_ls.F_calc_formula.
description example.case: ['\n Gaussian integration using 16 points', '\n Bessel functions expansion up to 5th order. Estimated accuracy of\n Bessel function better than 0.001 electrons']
name.category id: refine_ls
name.object id: F_calc_details
type.container: Single
type.contents: Text
type.purpose: Describe
type.source: Recorded
subclass of: REFINE LS
subclass of: Describe
subclass of: Recorded
subclass of: Single
subclass of: Text

refine ls.F calc formula
type: Class
pref label: _refine_ls.F_calc_formula
alias.definition id: _refine_ls_F_calc_formula
definition.id: _refine_ls.F_calc_formula
definition.update: 2013-01-23
description.text: Analytical expression used to calculate the structure factors.
name.category id: refine_ls
name.object id: F_calc_formula
type.container: Single
type.contents: Text
type.purpose: Describe
type.source: Recorded
subclass of: REFINE LS
subclass of: Describe
subclass of: Recorded
subclass of: Single
subclass of: Text

refine ls.F calc precision
type: Class
pref label: _refine_ls.F_calc_precision
alias.definition id: _refine_ls_F_calc_precision
definition.id: _refine_ls.F_calc_precision
definition.update: 2023-05-14
description.text: Estimate of the precision resulting from the numerical approximations made during the evaluation of the structure factors using the expression _refine_ls.F_calc_formula following the method outlined in _refine_ls.F_calc_details.
enumeration.range: 0.0:
method.expression: If (_diffrn_radiation.probe == "neutron") _units.code = "femtometres" Else If (_diffrn_radiation.probe == "electron") _units.code = "volts" Else _units.code = "electrons"
method.purpose: Definition
name.category id: refine_ls
name.object id: F_calc_precision
type.container: Single
type.contents: Real
type.purpose: Measurand
type.source: Derived
subclass of: REFINE LS
subclass of: Derived
subclass of: Measurand
subclass of: Real
subclass of: Single

refine ls.F calc precision su
type: Class
pref label: _refine_ls.F_calc_precision_su
definition.id: _refine_ls.F_calc_precision_su
definition.update: 2023-07-01
description.text: Standard uncertainty of _refine_ls.F_calc_precision.
method.expression: If (_diffrn_radiation.probe == "neutron") _units.code = "femtometres" Else If (_diffrn_radiation.probe == "electron") _units.code = "volts" Else _units.code = "electrons"
method.purpose: Definition
name.category id: refine_ls
name.linked item id: _refine_ls.F_calc_precision
name.object id: F_calc_precision_su
type.container: Single
type.contents: Real
type.purpose: SU
type.source: Related
subclass of: REFINE LS
subclass of: Real
subclass of: Related
subclass of: SU
subclass of: Single

refine ls.R Fsqd factor
type: Class
pref label: _refine_ls.R_Fsqd_factor
alias.definition id: ['_refine_ls_R_Fsqd_factor', '_refine.ls_R_Fsqd_factor_obs']
definition.id: _refine_ls.R_Fsqd_factor
definition.update: 2012-11-20
description.text: Residual factor R(Fsqd), calculated on the squared amplitudes of the measured and calculated structure factors, for significantly intense reflections (satisfying _reflns.threshold_expression) and included in the refinement. The reflections also satisfy the resolution limits specified by _refine_ls.d_res_high and _refine_ls.d_res_low. sum | F(meas_gt)^2^ - F(calc)^2^ | R(Fsqd) = ------------------------------------ sum F(meas_gt)^2^ F(meas_gt)^2^ = squares of the 'observed' structure-factor F(calc)^2^ = squares of the calculated structure-factor and the sum is taken over the specified reflections
enumeration.range: 0.0:
name.category id: refine_ls
name.object id: R_Fsqd_factor
type.container: Single
type.contents: Real
type.purpose: Number
type.source: Derived
units.code: none
subclass of: REFINE LS
subclass of: Derived
subclass of: Number
subclass of: Real
subclass of: Single

refine ls.R I factor
type: Class
pref label: _refine_ls.R_I_factor
alias.definition id: ['_refine_ls_R_I_factor', '_refine.ls_R_I_factor_obs']
definition.id: _refine_ls.R_I_factor
definition.update: 2012-11-20
description.text: Residual factor R(I) for significantly intense reflections (satisfying _reflns.threshold_expression) and included in the refinement. This is most often calculated in Rietveld refinements of powder data, where it is referred to as R~B~ or R~Bragg~. sum | I(meas_gt) - I(calc) | R(I) = ----------------------------- sum | I(meas_gt) | I(meas_gt) = the net 'observed' intensities I(calc) = the net calculated intensities and the sum is taken over the specified reflections
enumeration.range: 0.0:
name.category id: refine_ls
name.object id: R_I_factor
type.container: Single
type.contents: Real
type.purpose: Number
type.source: Derived
units.code: none
subclass of: REFINE LS
subclass of: Derived
subclass of: Number
subclass of: Real
subclass of: Single

refine ls.R factor all
type: Class
pref label: _refine_ls.R_factor_all
alias.definition id: ['_refine_ls_R_factor_all', '_refine.ls_R_factor_all']
definition.id: _refine_ls.R_factor_all
definition.update: 2014-04-17
description.text: Residual factor for all reflections satisfying the resolution limits specified by _refine_ls.d_res_high and _refine_ls.d_res_low. This is the conventional R factor. See also wR factor definitions. sum | F(meas) - F(calc) | R = ------------------------ sum | F(meas) | F(meas) = the measured structure-factor amplitudes F(calc) = the calculated structure-factor amplitudes and the sum is taken over the specified reflections
enumeration.range: 0.0:
method.expression: sumFdiff = 0. sumFmeas = 0. Loop r as refln { sumFdiff += Abs(r.F_calc - r.F_meas) sumFmeas += Abs(r.F_meas) } _refine_ls.R_factor_all = sumFdiff / sumFmeas
method.purpose: Evaluation
name.category id: refine_ls
name.object id: R_factor_all
type.container: Single
type.contents: Real
type.purpose: Number
type.source: Derived
units.code: none
subclass of: REFINE LS
subclass of: Derived
subclass of: Number
subclass of: Real
subclass of: Single

refine ls.R factor gt
type: Class
pref label: _refine_ls.R_factor_gt
alias.definition id: ['_refine_ls_R_factor_obs', '_refine_ls_R_factor_gt', '_refine.ls_R_factor_obs', '_refine.ls_R_factor_gt']
definition.id: _refine_ls.R_factor_gt
definition.update: 2012-11-20
description.text: Residual factor for the reflections judged significantly intense (see _reflns.number_gt and _reflns.threshold_expression) and included in the refinement. The reflections also satisfy the resolution limits specified by _refine_ls.d_res_high and _refine_ls.d_res_low. This is the conventional R factor. sum | F(meas_gt) - F(calc) | R = ----------------------------- sum | F(meas_gt) | F(meas_gt) = the 'observed' structure-factor amplitudes F(calc) = the calculated structure-factor amplitudes and the sum is taken over the specified reflections
enumeration.range: 0.0:
name.category id: refine_ls
name.object id: R_factor_gt
type.container: Single
type.contents: Real
type.purpose: Number
type.source: Derived
units.code: none
subclass of: REFINE LS
subclass of: Derived
subclass of: Number
subclass of: Real
subclass of: Single

refine ls.abs structure Flack
type: Class
pref label: _refine_ls.abs_structure_Flack
alias.definition id: ['_refine_ls_abs_structure_Flack', '_refine.ls_abs_structure_Flack']
definition.id: _refine_ls.abs_structure_Flack
definition.update: 2021-08-18
description.text: The measure of absolute structure as defined by Flack (1983). For centrosymmetric structures, the only permitted value, if the data item is present, is 'inapplicable', represented by '.' . For noncentrosymmetric structures, the value must lie in the 99.97% Gaussian confidence interval -3u =< x =< 1 + 3u and a standard uncertainty (e.s.d.) u must be supplied. The _enumeration.range of 0.0:1.0 is correctly interpreted as meaning (0.0 - 3u) =< x =< (1.0 + 3u). Ref: Flack, H. D. (1983). Acta Cryst. A39, 876-881.
enumeration.range: 0.0:1.0
name.category id: refine_ls
name.object id: abs_structure_Flack
type.container: Single
type.contents: Real
type.purpose: Measurand
type.source: Derived
units.code: none
subclass of: REFINE LS
subclass of: Derived
subclass of: Measurand
subclass of: Real
subclass of: Single

refine ls.abs structure Flack su
type: Class
pref label: _refine_ls.abs_structure_Flack_su
alias.definition id: ['_refine_ls_abs_structure_Flack_su', '_refine.ls_abs_structure_Flack_esd']
definition.id: _refine_ls.abs_structure_Flack_su
definition.update: 2021-03-03
description.text: Standard uncertainty of the measure of absolute structure as defined by Flack (1983).
name.category id: refine_ls
name.linked item id: _refine_ls.abs_structure_Flack
name.object id: abs_structure_Flack_su
type.container: Single
type.contents: Real
type.purpose: SU
type.source: Related
units.code: none
subclass of: REFINE LS
subclass of: Real
subclass of: Related
subclass of: SU
subclass of: Single

refine ls.abs structure Rogers
type: Class
pref label: _refine_ls.abs_structure_Rogers
alias.definition id: ['_refine_ls_abs_structure_Rogers', '_refine.ls_abs_structure_Rogers']
definition.id: _refine_ls.abs_structure_Rogers
definition.update: 2012-11-20
description.text: The measure of absolute structure as defined by Rogers (1981). The value must lie in the 99.97% Gaussian confidence interval -1 -3u =< η =< 1 + 3u and a standard uncertainty (e.s.d.) u must be supplied. The _enumeration.range of -1.0:1.0 is correctly interpreted as meaning (-1.0 - 3u) =< η =< (1.0 + 3u). Ref: Rogers, D. (1981). Acta Cryst. A37, 734-741.
enumeration.range: -1.0:1.0
name.category id: refine_ls
name.object id: abs_structure_Rogers
type.container: Single
type.contents: Real
type.purpose: Measurand
type.source: Derived
units.code: none
subclass of: REFINE LS
subclass of: Derived
subclass of: Measurand
subclass of: Real
subclass of: Single

refine ls.abs structure Rogers su
type: Class
pref label: _refine_ls.abs_structure_Rogers_su
alias.definition id: ['_refine_ls_abs_structure_Rogers_su', '_refine.ls_abs_structure_Rogers_esd']
definition.id: _refine_ls.abs_structure_Rogers_su
definition.update: 2021-03-03
description.text: Standard uncertainty of the measure of absolute structure as defined by Rogers (1981).
name.category id: refine_ls
name.linked item id: _refine_ls.abs_structure_Rogers
name.object id: abs_structure_Rogers_su
type.container: Single
type.contents: Real
type.purpose: SU
type.source: Related
units.code: none
subclass of: REFINE LS
subclass of: Real
subclass of: Related
subclass of: SU
subclass of: Single

refine ls.abs structure details
type: Class
pref label: _refine_ls.abs_structure_details
alias.definition id: ['_refine_ls_abs_structure_details', '_refine.ls_abs_structure_details']
definition.id: _refine_ls.abs_structure_details
definition.update: 2012-11-20
description.text: Details on the absolute structure and how it was determined.
name.category id: refine_ls
name.object id: abs_structure_details
type.container: Single
type.contents: Text
type.purpose: Describe
type.source: Recorded
subclass of: REFINE LS
subclass of: Describe
subclass of: Recorded
subclass of: Single
subclass of: Text

refine ls.d res high
type: Class
pref label: _refine_ls.d_res_high
alias.definition id: ['_refine_ls_d_res_high', '_refine.ls_d_res_high']
definition.id: _refine_ls.d_res_high
definition.update: 2021-03-03
description.text: Highest resolution for the reflections used in refinement. This corresponds to the smallest interplanar d value.
enumeration.range: 0.0:
name.category id: refine_ls
name.object id: d_res_high
type.container: Single
type.contents: Real
type.purpose: Number
type.source: Derived
units.code: angstroms
subclass of: REFINE LS
subclass of: Derived
subclass of: Number
subclass of: Real
subclass of: Single

refine ls.d res low
type: Class
pref label: _refine_ls.d_res_low
alias.definition id: ['_refine_ls_d_res_low', '_refine.ls_d_res_low']
definition.id: _refine_ls.d_res_low
definition.update: 2021-03-03
description.text: Lowest resolution for the reflections used in refinement. This corresponds to the largest interplanar d value.
enumeration.range: 0.0:
name.category id: refine_ls
name.object id: d_res_low
type.container: Single
type.contents: Real
type.purpose: Number
type.source: Derived
units.code: angstroms
subclass of: REFINE LS
subclass of: Derived
subclass of: Number
subclass of: Real
subclass of: Single

refine ls.extinction coef
type: Class
pref label: _refine_ls.extinction_coef
alias.definition id: ['_refine_ls_extinction_coef', '_refine.ls_extinction_coef']
definition.id: _refine_ls.extinction_coef
definition.update: 2012-11-20
description.text: The extinction coefficient used to calculate the correction factor applied to the structure-factor data. The nature of the extinction coefficient is given in the definitions of _refine_ls.extinction_expression and _refine_ls.extinction_method. For the 'Zachariasen' method it is the r* value; for the 'Becker-Coppens type 1 isotropic' method it is the 'g' value. For 'Becker-Coppens type 2 isotropic' corrections it is the 'rho' value. Note that the magnitude of these values is usually of the order of 10000. Ref: Becker, P. J. & Coppens, P. (1974). Acta Cryst. A30, 129-147, 148-153. Zachariasen, W. H. (1967). Acta Cryst. 23, 558-564. Larson, A. C. (1967). Acta Cryst. 23, 664-665.
description example.case: 3472(52)
description example.detail: Zachariasen coefficient r* = 0.347(5)e+04.
enumeration.range: 0.0:
name.category id: refine_ls
name.object id: extinction_coef
type.container: Single
type.contents: Real
type.purpose: Measurand
type.source: Derived
units.code: none
subclass of: REFINE LS
subclass of: Derived
subclass of: Measurand
subclass of: Real
subclass of: Single

refine ls.extinction coef su
type: Class
pref label: _refine_ls.extinction_coef_su
alias.definition id: ['_refine_ls_extinction_coef_su', '_refine.ls_extinction_coef_esd']
definition.id: _refine_ls.extinction_coef_su
definition.update: 2021-03-03
description.text: Standard uncertainty of the extinction coefficient.
name.category id: refine_ls
name.linked item id: _refine_ls.extinction_coef
name.object id: extinction_coef_su
type.container: Single
type.contents: Real
type.purpose: SU
type.source: Related
units.code: none
subclass of: REFINE LS
subclass of: Real
subclass of: Related
subclass of: SU
subclass of: Single

refine ls.extinction expression
type: Class
pref label: _refine_ls.extinction_expression
alias.definition id: ['_refine_ls_extinction_expression', '_refine.ls_extinction_expression']
definition.id: _refine_ls.extinction_expression
definition.update: 2023-01-13
description.text: Description of or reference to the extinction-correction equation used to apply the data item _refine_ls.extinction_coef. This information should be sufficient to reproduce the extinction-correction factors applied to the structure factors.
description example.case: Larson approach
description example.detail: Larson, A. C. (1970). "Crystallographic Computing", edited by F. R. Ahmed. Eq. (22) p. 292. Copenhagen: Munksgaard.
name.category id: refine_ls
name.object id: extinction_expression
type.container: Single
type.contents: Text
type.purpose: Describe
type.source: Recorded
subclass of: REFINE LS
subclass of: Describe
subclass of: Recorded
subclass of: Single
subclass of: Text

refine ls.extinction method
type: Class
pref label: _refine_ls.extinction_method
alias.definition id: ['_refine_ls_extinction_method', '_refine.ls_extinction_method']
definition.id: _refine_ls.extinction_method
definition.update: 2019-01-09
description.text: Description of the extinction correction method applied with the data item _refine_ls.extinction_coef. This description should include information about the correction method, either 'Becker- Coppens' or 'Zachariasen'. The latter is sometimes referred to as the 'Larson' method even though it employs Zachariasen's formula. The Becker-Coppens procedure is referred to as 'type 1' when correcting secondary extinction dominated by the mosaic spread; as 'type 2' when secondary extinction is dominated by particle size and includes a primary extinction component; and as 'mixed' when there are types 1 and 2. For the Becker-Coppens method it is also necessary to set the mosaic distribution as either 'Gaussian' or 'Lorentzian'; and the nature of the extinction as 'isotropic' or 'anisotropic'. Note that if either the 'mixed' or 'anisotropic' corrections are applied the multiple coefficients cannot be contained in the _refine_ls.extinction_coef and must be listed in _refine.special_details. Ref: Becker, P. J. & Coppens, P. (1974). Acta Cryst. A30, 129-153. Zachariasen, W. H. (1967). Acta Cryst. 23, 558-564. Larson, A. C. (1967). Acta Cryst. 23, 664-665.
description example.case: ['Zachariasen', 'B-C type 2 Gaussian isotropic']
name.category id: refine_ls
name.object id: extinction_method
type.container: Single
type.contents: Text
type.purpose: Describe
type.source: Recorded
subclass of: REFINE LS
subclass of: Describe
subclass of: Recorded
subclass of: Single
subclass of: Text

refine ls.goodness of fit all
type: Class
pref label: _refine_ls.goodness_of_fit_all
alias.definition id: ['_refine_ls_goodness_of_fit_all', '_refine.ls_goodness_of_fit_all']
definition.id: _refine_ls.goodness_of_fit_all
definition.update: 2012-11-20
description.text: Least-squares goodness-of-fit parameter S for all reflections after the final cycle of refinement. Ideally, account should be taken of parameters restrained in the least squares. { sum { w [ Y(meas) - Y(calc) ]^2^ } }^1/2^ S = { ------------------------------------ } { Nref - Nparam } Y(meas) = the measured coefficients (see _refine_ls.structure_factor_coef) Y(calc) = the calculated coefficients (see _refine_ls.structure_factor_coef) w = the least-squares reflection weight [1/(u^2^)] u = standard uncertainty Nref = the number of reflections used in the refinement Nparam = the number of refined parameters and the sum is taken over the specified reflections
enumeration.range: 0.0:
name.category id: refine_ls
name.object id: goodness_of_fit_all
type.container: Single
type.contents: Real
type.purpose: Measurand
type.source: Derived
units.code: none
subclass of: REFINE LS
subclass of: Derived
subclass of: Measurand
subclass of: Real
subclass of: Single

refine ls.goodness of fit all su
type: Class
pref label: _refine_ls.goodness_of_fit_all_su
alias.definition id: ['_refine_ls_goodness_of_fit_all_su', '_refine.ls_goodness_of_fit_all_esd']
definition.id: _refine_ls.goodness_of_fit_all_su
definition.update: 2021-03-03
description.text: Standard uncertainty of the least-squares goodness-of-fit parameter S for all reflections after the final cycle of refinement.
name.category id: refine_ls
name.linked item id: _refine_ls.goodness_of_fit_all
name.object id: goodness_of_fit_all_su
type.container: Single
type.contents: Real
type.purpose: SU
type.source: Related
units.code: none
subclass of: REFINE LS
subclass of: Real
subclass of: Related
subclass of: SU
subclass of: Single

refine ls.goodness of fit gt
type: Class
pref label: _refine_ls.goodness_of_fit_gt
alias.definition id: ['_refine_ls_goodness_of_fit_gt', '_refine_ls_goodness_of_fit_obs', '_refine.ls_goodness_of_fit_obs', '_refine.ls_goodness_of_fit_gt']
definition.id: _refine_ls.goodness_of_fit_gt
definition.update: 2012-11-20
description.text: Least-squares goodness-of-fit parameter S for significantly intense reflections, (i.e. 'observed' reflections with values greater-than the threshold set in _reflns.threshold_expression), after the final cycle. Ideally, account should be taken of parameters restrained in the least-squares refinement. { sum { w [ Y(meas_gt) - Y(calc) ]^2^ } }^1/2^ S = { --------------------------------------- } { Nref - Nparam } Y(meas_gt) = the 'observed' coefficients (see _refine_ls.structure_factor_coef) Y(calc) = the calculated coefficients (see _refine_ls.structure_factor_coef) w = the least-squares reflection weight [1/(u^2^)] u = standard uncertainty Nref = the number of reflections used in the refinement Nparam = the number of refined parameters and the sum is taken over the specified reflections
enumeration.range: 0.0:
name.category id: refine_ls
name.object id: goodness_of_fit_gt
type.container: Single
type.contents: Real
type.purpose: Measurand
type.source: Derived
units.code: none
subclass of: REFINE LS
subclass of: Derived
subclass of: Measurand
subclass of: Real
subclass of: Single

refine ls.goodness of fit gt su
type: Class
pref label: _refine_ls.goodness_of_fit_gt_su
alias.definition id: ['_refine_ls_goodness_of_fit_gt_su', '_refine.ls_goodness_of_fit_gt_esd', '_refine.ls_goodness_of_fit_obs_esd']
definition.id: _refine_ls.goodness_of_fit_gt_su
definition.update: 2021-03-03
description.text: Standard uncertainty of the least-squares goodness-of-fit parameter S for gt reflections after the final cycle of refinement.
name.category id: refine_ls
name.linked item id: _refine_ls.goodness_of_fit_gt
name.object id: goodness_of_fit_gt_su
type.container: Single
type.contents: Real
type.purpose: SU
type.source: Related
units.code: none
subclass of: REFINE LS
subclass of: Real
subclass of: Related
subclass of: SU
subclass of: Single

refine ls.goodness of fit ref
type: Class
pref label: _refine_ls.goodness_of_fit_ref
alias.definition id: ['_refine_ls_goodness_of_fit_ref', '_refine.ls_goodness_of_fit_ref']
definition.id: _refine_ls.goodness_of_fit_ref
definition.update: 2012-11-20
description.text: Least-squares goodness-of-fit parameter S for those reflections included in the final cycle of refinement. Account should be taken of restrained parameters. { sum { w [ Y(meas) - Y(calc) ]^2^ } }^1/2^ S = { ------------------------------------ } { Nref - Nparam } Y(meas) = the measured coefficients (see _refine_ls.structure_factor_coef) Y(calc) = the calculated coefficients (see _refine_ls.structure_factor_coef) w = the least-squares reflection weight [1/(u^2^)] u = standard uncertainty Nref = the number of reflections used in the refinement Nparam = the number of refined parameters and the sum is taken over the specified reflections
enumeration.range: 0.0:
name.category id: refine_ls
name.object id: goodness_of_fit_ref
type.container: Single
type.contents: Real
type.purpose: Measurand
type.source: Derived
units.code: none
subclass of: REFINE LS
subclass of: Derived
subclass of: Measurand
subclass of: Real
subclass of: Single

refine ls.goodness of fit ref su
type: Class
pref label: _refine_ls.goodness_of_fit_ref_su
definition.id: _refine_ls.goodness_of_fit_ref_su
definition.update: 2023-07-01
description.text: Standard uncertainty of _refine_ls.goodness_of_fit_ref.
name.category id: refine_ls
name.linked item id: _refine_ls.goodness_of_fit_ref
name.object id: goodness_of_fit_ref_su
type.container: Single
type.contents: Real
type.purpose: SU
type.source: Related
units.code: none
subclass of: REFINE LS
subclass of: Real
subclass of: Related
subclass of: SU
subclass of: Single

refine ls.hydrogen treatment
type: Class
pref label: _refine_ls.hydrogen_treatment
alias.definition id: ['_refine_ls_hydrogen_treatment', '_refine.ls_hydrogen_treatment']
definition.id: _refine_ls.hydrogen_treatment
definition.update: 2012-11-20
description.text: Code identifying how hydrogen atoms were treated in the refinement.
enumeration set.detail: ['\n Refined all H-atom parameters.', '\n Refined H-atom coordinates only.', '\n Refined H-atom Us only.', '\n No refinement of H-atom parameters.', '\n H-atom parameters constrained.', '\n H-atom parameters constrained for H on C, all H-atom parameters\n refined for H on heteroatoms.', '\n H-atom parameters constrained for H on C, refined H-atom coordinates\n only for H on heteroatoms.', "\n H-atom parameters constrained for H on C, refined H-atom U's only for\n H on heteroatoms.", '\n H-atom parameters constrained for H on C, no refinement of H-atom\n parameters for H on heteroatoms.', '\n H-atom parameters constrained for H on C and some heteroatoms, all\n H-atom parameters refined for H on remaining heteroatoms.', '\n H-atom parameters constrained for H on C and some heteroatoms, refined\n H-atom coordinates only for H on remaining heteroatoms.', "\n H-atom parameters constrained for H on C and some heteroatoms, refined\n H-atom U's only for H on remaining heteroatoms.", '\n H-atom parameters constrained for H on C and some heteroatoms, no\n refinement of H-atom parameters for H on remaining heteroatoms.', '\n Some constrained, some independent.', '\n H-atom parameters not defined.']
enumeration set.state: ['refall', 'refxyz', 'refU', 'noref', 'constr', 'hetero', 'heteroxyz', 'heteroU', 'heteronoref', 'hetero-mixed', 'heteroxyz-mixed', 'heteroU-mixed', 'heteronoref-mixed', 'mixed', 'undef']
name.category id: refine_ls
name.object id: hydrogen_treatment
type.container: Single
type.contents: Text
type.purpose: State
type.source: Assigned
subclass of: REFINE LS
subclass of: Assigned
subclass of: Single
subclass of: State
subclass of: Text

refine ls.matrix type
type: Class
pref label: _refine_ls.matrix_type
alias.definition id: ['_refine_ls_matrix_type', '_refine.ls_matrix_type']
definition.id: _refine_ls.matrix_type
definition.update: 2012-11-20
description.text: Code identifying the matrix type used for least-squares derivatives.
enumeration set.detail: ['Full.', 'Full with fixed elements per cycle.', 'Block diagonal per atom.', 'User-defined blocks.', 'Diagonal elements only.', 'Selected elements only.']
enumeration set.state: ['full', 'fullcycle', 'atomblock', 'userblock', 'diagonal', 'sparse']
name.category id: refine_ls
name.object id: matrix_type
type.container: Single
type.contents: Text
type.purpose: State
type.source: Assigned
subclass of: REFINE LS
subclass of: Assigned
subclass of: Single
subclass of: State
subclass of: Text

refine ls.number constraints
type: Class
pref label: _refine_ls.number_constraints
alias.definition id: ['_refine_ls_number_constraints', '_refine.ls_number_constraints']
definition.id: _refine_ls.number_constraints
definition.update: 2023-01-13
description.text: Number of constrained (non-refined or dependent) parameters in the least-squares process. These may be due to symmetry or any other constraint process (e.g. rigid-body refinement). See also _atom_site.constraints and _atom_site.refinement_flags_*. A general description of constraints may appear in _refine.special_details.
enumeration.range: 0:
name.category id: refine_ls
name.object id: number_constraints
type.container: Single
type.contents: Integer
type.purpose: Number
type.source: Recorded
units.code: none
subclass of: REFINE LS
subclass of: Integer
subclass of: Number
subclass of: Recorded
subclass of: Single

refine ls.number parameters
type: Class
pref label: _refine_ls.number_parameters
alias.definition id: ['_refine_ls_number_parameters', '_refine.ls_number_parameters']
definition.id: _refine_ls.number_parameters
definition.update: 2021-03-01
description.text: Number of parameters refined in the least-squares process. If possible this number should include the restrained parameters. The restrained parameters are distinct from the constrained parameters (where one or more parameters are linearly dependent on the refined value of another). Least-squares restraints often depend on geometry or energy considerations and this makes their direct contribution to this number, and to the goodness-of-fit calculation, difficult to assess.
enumeration.range: 0:
name.category id: refine_ls
name.object id: number_parameters
type.container: Single
type.contents: Integer
type.purpose: Number
type.source: Recorded
units.code: none
subclass of: REFINE LS
subclass of: Integer
subclass of: Number
subclass of: Recorded
subclass of: Single

refine ls.number reflns
type: Class
pref label: _refine_ls.number_reflns
alias.definition id: ['_refine_ls_number_reflns', '_refine.ls_number_reflns_all']
definition.id: _refine_ls.number_reflns
definition.update: 2021-03-01
description.text: Number of unique reflections used in the least-squares refinement.
enumeration.range: 0:
name.category id: refine_ls
name.object id: number_reflns
type.container: Single
type.contents: Integer
type.purpose: Number
type.source: Recorded
units.code: none
subclass of: REFINE LS
subclass of: Integer
subclass of: Number
subclass of: Recorded
subclass of: Single

refine ls.number reflns gt
type: Class
pref label: _refine_ls.number_reflns_gt
alias.definition id: ['_refine_ls_number_reflns_gt', '_refine.ls_number_reflns_obs']
definition.id: _refine_ls.number_reflns_gt
definition.update: 2021-03-01
description.text: The number of reflections that satisfy the resolution limits established by _refine_ls.d_res_high and _refine_ls.d_res_low and the observation limit established by _reflns.observed_criterion.
enumeration.range: 1:
name.category id: refine_ls
name.object id: number_reflns_gt
type.container: Single
type.contents: Integer
type.purpose: Number
type.source: Recorded
units.code: none
subclass of: REFINE LS
subclass of: Integer
subclass of: Number
subclass of: Recorded
subclass of: Single

refine ls.number restraints
type: Class
pref label: _refine_ls.number_restraints
alias.definition id: ['_refine_ls_number_restraints', '_refine.ls_number_restraints']
definition.id: _refine_ls.number_restraints
definition.update: 2023-01-13
description.text: Number of restrained parameters in the least-squares refinement. These parameters do not directly dependent on another refined parameter. Often restrained parameters involve geometry or energy dependencies. See also _atom_site.constraints and _atom_site.refinement_flags_*. A description of refinement constraints may appear in _refine.special_details.
enumeration.range: 0:
name.category id: refine_ls
name.object id: number_restraints
type.container: Single
type.contents: Integer
type.purpose: Number
type.source: Recorded
units.code: none
subclass of: REFINE LS
subclass of: Integer
subclass of: Number
subclass of: Recorded
subclass of: Single

refine ls.restrained S all
type: Class
pref label: _refine_ls.restrained_S_all
alias.definition id: ['_refine_ls_restrained_S_all', '_refine.ls_restrained_S_all']
definition.id: _refine_ls.restrained_S_all
definition.update: 2012-11-20
description.text: Least-squares goodness-of-fit parameter S' for all reflections after the final cycle of least squares. This parameter explicitly includes the restraints applied in the least-squares process. See also _refine_ls.goodness_of_fit_all definition. {sum { w [ Y(meas) - Y(calc) ]^2^ } }^1/2^ { + sum~r~ { w~r~ [ P(calc) - P(targ) ]^2^ } } S' = { -------------------------------------------------- } { N~ref~ + N~restr~ - N~param~ } Y(meas) = the measured coefficients (see _refine_ls.structure_factor_coef) Y(calc) = the calculated coefficients (see _refine_ls.structure_factor_coef) w = the least-squares reflection weight [1/square of standard uncertainty (e.s.d.)] P(calc) = the calculated restraint values P(targ) = the target restraint values w~r~ = the restraint weight N~ref~ = the number of reflections used in the refinement (see _refine_ls.number_reflns) N~restr~ = the number of restraints (see _refine_ls.number_restraints) N~param~ = the number of refined parameters (see _refine_ls.number_parameters) sum is taken over the specified reflections sum~r~ is taken over the restraints
enumeration.range: 0.0:
name.category id: refine_ls
name.object id: restrained_S_all
type.container: Single
type.contents: Real
type.purpose: Measurand
type.source: Derived
units.code: none
subclass of: REFINE LS
subclass of: Derived
subclass of: Measurand
subclass of: Real
subclass of: Single

refine ls.restrained S all su
type: Class
pref label: _refine_ls.restrained_S_all_su
definition.id: _refine_ls.restrained_S_all_su
definition.update: 2023-07-01
description.text: Standard uncertainty of _refine_ls.restrained_S_all.
name.category id: refine_ls
name.linked item id: _refine_ls.restrained_S_all
name.object id: restrained_S_all_su
type.container: Single
type.contents: Real
type.purpose: SU
type.source: Related
units.code: none
subclass of: REFINE LS
subclass of: Real
subclass of: Related
subclass of: SU
subclass of: Single

refine ls.restrained S gt
type: Class
pref label: _refine_ls.restrained_S_gt
alias.definition id: ['_refine_ls_restrained_S_obs', '_refine_ls_restrained_S_gt', '_refine.ls_restrained_S_obs']
definition.id: _refine_ls.restrained_S_gt
definition.update: 2012-11-20
description.text: Least-squares goodness-of-fit parameter S' for significantly intense reflections (satisfying _reflns.threshold_expression) after the final cycle of least squares. This parameter explicitly includes the restraints applied. The expression for S' is given in _refine_ls.restrained_S_all. {sum { w [ Y(meas_gt) - Y(calc) ]^2^ } }^1/2^ { + sum~r~ { w~r~ [ P(calc) - P(targ) ]^2^ } } S' = { -------------------------------------------------- } { N~ref~ + N~restr~ - N~param~ } Y(meas_gt) = the 'observed' coefficients (see _refine_ls.structure_factor_coef) Y(calc) = the calculated coefficients (see _refine_ls.structure_factor_coef) w = the least-squares reflection weight [1/square of standard uncertainty (e.s.d.)] P(calc) = the calculated restraint values P(targ) = the target restraint values w~r~ = the restraint weight N~ref~ = the number of reflections used in the refinement (see _refine_ls.number_reflns) N~restr~ = the number of restraints (see _refine_ls.number_restraints) N~param~ = the number of refined parameters (see _refine_ls.number_parameters) sum is taken over the specified reflections sum~r~ is taken over the restraints
enumeration.range: 0.0:
name.category id: refine_ls
name.object id: restrained_S_gt
type.container: Single
type.contents: Real
type.purpose: Measurand
type.source: Derived
units.code: none
subclass of: REFINE LS
subclass of: Derived
subclass of: Measurand
subclass of: Real
subclass of: Single

refine ls.restrained S gt su
type: Class
pref label: _refine_ls.restrained_S_gt_su
definition.id: _refine_ls.restrained_S_gt_su
definition.update: 2023-07-01
description.text: Standard uncertainty of _refine_ls.restrained_S_gt.
name.category id: refine_ls
name.linked item id: _refine_ls.restrained_S_gt
name.object id: restrained_S_gt_su
type.container: Single
type.contents: Real
type.purpose: SU
type.source: Related
units.code: none
subclass of: REFINE LS
subclass of: Real
subclass of: Related
subclass of: SU
subclass of: Single

refine ls.shift over su max
type: Class
pref label: _refine_ls.shift_over_su_max
alias.definition id: ['_refine_ls_shift_over_su_max', '_refine.ls_shift_over_esd_max', '_refine.ls_shift_over_su_max', '_refine_ls_shift/su_max', '_refine_ls_shift/esd_max']
definition.id: _refine_ls.shift_over_su_max
definition.update: 2012-11-20
description.text: The largest ratio of the final least-squares parameter shift to the final standard uncertainty (s.u., formerly described as estimated standard deviation, e.s.d.).
enumeration.range: 0.0:
name.category id: refine_ls
name.object id: shift_over_su_max
type.container: Single
type.contents: Real
type.purpose: Number
type.source: Derived
units.code: none
subclass of: REFINE LS
subclass of: Derived
subclass of: Number
subclass of: Real
subclass of: Single

refine ls.shift over su max lt
type: Class
pref label: _refine_ls.shift_over_su_max_lt
alias.definition id: ['_refine_ls_shift/su_max_lt', '_refine.ls_shift_over_su_max_lt']
definition.id: _refine_ls.shift_over_su_max_lt
definition.update: 2012-12-11
description.text: Upper limit for the largest ratio of the final l-s parameter shift divided by the final standard uncertainty. This item is used when the largest value of the shift divided by the final standard uncertainty is too small to measure.
enumeration.range: 0.0:
name.category id: refine_ls
name.object id: shift_over_su_max_lt
type.container: Single
type.contents: Real
type.purpose: Number
type.source: Derived
units.code: none
subclass of: REFINE LS
subclass of: Derived
subclass of: Number
subclass of: Real
subclass of: Single

refine ls.shift over su mean
type: Class
pref label: _refine_ls.shift_over_su_mean
alias.definition id: ['_refine_ls_shift_over_su_mean', '_refine.ls_shift_over_esd_mean', '_refine.ls_shift_over_su_mean', '_refine_ls_shift/su_mean', '_refine_ls_shift/esd_mean']
definition.id: _refine_ls.shift_over_su_mean
definition.update: 2012-11-20
description.text: The average ratio of the final least-squares parameter shift to the final standard uncertainty (s.u., formerly described as estimated standard deviation, e.s.d.).
enumeration.range: 0.0:
name.category id: refine_ls
name.object id: shift_over_su_mean
type.container: Single
type.contents: Real
type.purpose: Number
type.source: Derived
units.code: none
subclass of: REFINE LS
subclass of: Derived
subclass of: Number
subclass of: Real
subclass of: Single

refine ls.shift over su mean lt
type: Class
pref label: _refine_ls.shift_over_su_mean_lt
alias.definition id: ['_refine_ls_shift/su_mean_lt', '_refine.ls_shift_over_su_mean_lt']
definition.id: _refine_ls.shift_over_su_mean_lt
definition.update: 2012-12-11
description.text: Upper limit for the average ratio of the final l-s parameter shift divided by the final standard uncertainty. This item is used when the average value of the shift divided by the final standard uncertainty is too small to measure.
enumeration.range: 0.0:
name.category id: refine_ls
name.object id: shift_over_su_mean_lt
type.container: Single
type.contents: Real
type.purpose: Number
type.source: Derived
units.code: none
subclass of: REFINE LS
subclass of: Derived
subclass of: Number
subclass of: Real
subclass of: Single

refine ls.structure factor coef
type: Class
pref label: _refine_ls.structure_factor_coef
alias.definition id: ['_refine_ls_structure_factor_coef', '_refine.ls_structure_factor_coef']
definition.id: _refine_ls.structure_factor_coef
definition.update: 2012-11-20
description.text: Structure-factor coefficient used in the least-squares process.
enumeration set.detail: ['Structure factor magnitude.', 'Structure factor squared.', 'Net intensity.']
enumeration set.state: ['F', 'Fsqd', 'Inet']
name.category id: refine_ls
name.object id: structure_factor_coef
type.container: Single
type.contents: Text
type.purpose: State
type.source: Assigned
subclass of: REFINE LS
subclass of: Assigned
subclass of: Single
subclass of: State
subclass of: Text

refine ls.wR factor all
type: Class
pref label: _refine_ls.wR_factor_all
alias.definition id: ['_refine_ls_wR_factor_all', '_refine.ls_wR_factor_all']
definition.id: _refine_ls.wR_factor_all
definition.update: 2012-11-20
description.text: Weighted residual factors for all reflections satisfying the resolution limits specified by _refine_ls.d_res_high and _refine_ls.d_res_low. See also the _refine_ls.R_factor_all definition. ( sum w [ Y(meas) - Y(calc) ]^2^ )^1/2^ wR = ( ------------------------------ ) ( sum w Y(meas)^2^ ) Y(meas) = the measured amplitude _refine_ls.structure_factor_coef Y(calc) = the calculated amplitude _refine_ls.structure_factor_coef w = the least-squares weight and the sum is taken over the specified reflections
enumeration.range: 0.0:
name.category id: refine_ls
name.object id: wR_factor_all
type.container: Single
type.contents: Real
type.purpose: Number
type.source: Derived
units.code: none
subclass of: REFINE LS
subclass of: Derived
subclass of: Number
subclass of: Real
subclass of: Single

refine ls.wR factor gt
type: Class
pref label: _refine_ls.wR_factor_gt
alias.definition id: ['_refine_ls_wR_factor_obs', '_refine.ls_wR_factor_obs', '_refine_ls_wR_factor_gt']
definition.id: _refine_ls.wR_factor_gt
definition.update: 2019-01-09
description.text: Weighted residual factors for significantly intense reflections (satisfying _reflns.threshold_expression) included in the refinement. The reflections must also satisfy the resolution limits established by _refine_ls.d_res_high and _refine_ls.d_res_low. ( sum w [ Y(meas_gt) - Y(calc) ]^2^ )^1/2^ wR = ( ---------------------------------- ) ( sum w Y(meas_gt)^2^ ) Y(meas_gt) = the 'observed' amplitude _refine_ls.structure_factor_coef Y(calc) = the calculated amplitude _refine_ls.structure_factor_coef w = the least-squares weight and the sum is taken over the specified reflections
enumeration.range: 0.0:
name.category id: refine_ls
name.object id: wR_factor_gt
type.container: Single
type.contents: Real
type.purpose: Number
type.source: Derived
units.code: none
subclass of: REFINE LS
subclass of: Derived
subclass of: Number
subclass of: Real
subclass of: Single

refine ls.wR factor ref
type: Class
pref label: _refine_ls.wR_factor_ref
alias.definition id: _refine_ls_wR_factor_ref
definition.id: _refine_ls.wR_factor_ref
definition.update: 2012-11-20
description.text: Weighted residual factors for reflections included in the refinement which satisfy the limits specified by _refine_ls.d_res_high and _refine_ls.d_res_low. ( sum w [ Y(meas) - Y(calc) ]^2^ )^1/2^ wR = ( ------------------------------ ) ( sum w Y(meas)^2^ ) Y(meas) = the measured amplitude _refine_ls.structure_factor_coef Y(calc) = the calculated amplitude _refine_ls.structure_factor_coef w = the least-squares weight and the sum is taken over the specified reflections
enumeration.range: 0.0:
name.category id: refine_ls
name.object id: wR_factor_ref
type.container: Single
type.contents: Real
type.purpose: Number
type.source: Derived
units.code: none
subclass of: REFINE LS
subclass of: Derived
subclass of: Number
subclass of: Real
subclass of: Single

refine ls.weighting details
type: Class
pref label: _refine_ls.weighting_details
alias.definition id: ['_refine_ls_weighting_details', '_refine.ls_weighting_details']
definition.id: _refine_ls.weighting_details
definition.update: 2012-11-20
description.text: Description of special aspects of the weighting scheme used in the least-squares refinement. Used to describe the weighting when the value of _refine_ls.weighting_scheme is specified as 'calc'.
description example.case: Sigdel model of Konnert-Hendrickson: Sigdel = Afsig + Bfsig*(sin(θ)/λ - 1/6) Afsig = 22.0, Bfsig = 150.0 at the beginning of refinement. Afsig = 16.0, Bfsig = 60.0 at the end of refinement.
name.category id: refine_ls
name.object id: weighting_details
type.container: Single
type.contents: Text
type.purpose: Describe
type.source: Recorded
subclass of: REFINE LS
subclass of: Describe
subclass of: Recorded
subclass of: Single
subclass of: Text

refine ls.weighting scheme
type: Class
pref label: _refine_ls.weighting_scheme
alias.definition id: ['_refine_ls_weighting_scheme', '_refine.ls_weighting_scheme']
definition.id: _refine_ls.weighting_scheme
definition.update: 2012-11-20
description.text: General description of the weighting scheme used in the least-squares. An enumerated code should be contained in this description.
enumeration set.detail: ["Based on measured s.u.'s.", 'Unit or no weights applied.', 'Calculated weights applied.']
enumeration set.state: ['sigma', 'unit', 'calc']
name.category id: refine_ls
name.object id: weighting_scheme
type.container: Single
type.contents: Text
type.purpose: State
type.source: Assigned
subclass of: REFINE LS
subclass of: Assigned
subclass of: Single
subclass of: State
subclass of: Text

refine ls class.R Fsqd factor
type: Class
pref label: _refine_ls_class.R_Fsqd_factor
alias.definition id: _refine_ls_class_R_Fsqd_factor
definition.id: _refine_ls_class.R_Fsqd_factor
definition.update: 2012-11-20
description.text: Residual factor R(F^2^) for reflections in this class judged significantly intense (see _reflns.threshold_expression) and included in refinement. See _refine_ls.R_Fsqd_factor for details.
enumeration.range: 0.0:
name.category id: refine_ls_class
name.object id: R_Fsqd_factor
type.container: Single
type.contents: Real
type.purpose: Number
type.source: Derived
units.code: none
subclass of: REFINE LS CLASS
subclass of: Derived
subclass of: Number
subclass of: Real
subclass of: Single

refine ls class.R I factor
type: Class
pref label: _refine_ls_class.R_I_factor
alias.definition id: _refine_ls_class_R_I_factor
definition.id: _refine_ls_class.R_I_factor
definition.update: 2012-11-20
description.text: Residual factor R(I) for reflections in this class judged significantly intense (see _reflns.threshold_expression) and included in refinement. See _refine_ls.R_I_factor for details.
enumeration.range: 0.0:
name.category id: refine_ls_class
name.object id: R_I_factor
type.container: Single
type.contents: Real
type.purpose: Number
type.source: Derived
units.code: none
subclass of: REFINE LS CLASS
subclass of: Derived
subclass of: Number
subclass of: Real
subclass of: Single

refine ls class.R factor all
type: Class
pref label: _refine_ls_class.R_factor_all
alias.definition id: _refine_ls_class_R_factor_all
definition.id: _refine_ls_class.R_factor_all
definition.update: 2012-11-20
description.text: Residual factor for reflections in this class included in the refinement. See _refine_ls.R_factor_all definition for details.
enumeration.range: 0.0:
name.category id: refine_ls_class
name.object id: R_factor_all
type.container: Single
type.contents: Real
type.purpose: Number
type.source: Derived
units.code: none
subclass of: REFINE LS CLASS
subclass of: Derived
subclass of: Number
subclass of: Real
subclass of: Single

refine ls class.R factor gt
type: Class
pref label: _refine_ls_class.R_factor_gt
alias.definition id: ['_refine_ls_class_R_factor_gt', '_refine_ls_class_R_factor_obs']
definition.id: _refine_ls_class.R_factor_gt
definition.update: 2012-11-20
description.text: Residual factor for the reflections in this class judged significantly intense (see _reflns.threshold_expression) and included in refinement. See _refine_ls.R_factor_gt for details.
enumeration.range: 0.0:
name.category id: refine_ls_class
name.object id: R_factor_gt
type.container: Single
type.contents: Real
type.purpose: Number
type.source: Derived
units.code: none
subclass of: REFINE LS CLASS
subclass of: Derived
subclass of: Number
subclass of: Real
subclass of: Single

refine ls class.code
type: Class
pref label: _refine_ls_class.code
alias.definition id: _refine_ls_class_code
definition.id: _refine_ls_class.code
definition.update: 2021-10-27
description.text: Code identifying a certain reflection class.
description example.case: ['1', 'm1', 's2']
name.category id: refine_ls_class
name.linked item id: _reflns_class.code
name.object id: code
type.container: Single
type.contents: Word
type.purpose: Link
type.source: Related
subclass of: REFINE LS CLASS
subclass of: Link
subclass of: Related
subclass of: Single
subclass of: Word

refine ls class.d res high
type: Class
pref label: _refine_ls_class.d_res_high
alias.definition id: _refine_ls_class_d_res_high
definition.id: _refine_ls_class.d_res_high
definition.update: 2021-03-03
description.text: Highest resolution for the reflections in this class. This corresponds to the smallest interplanar d value.
enumeration.range: 0.0:
name.category id: refine_ls_class
name.object id: d_res_high
type.container: Single
type.contents: Real
type.purpose: Number
type.source: Derived
units.code: angstroms
subclass of: REFINE LS CLASS
subclass of: Derived
subclass of: Number
subclass of: Real
subclass of: Single

refine ls class.d res low
type: Class
pref label: _refine_ls_class.d_res_low
alias.definition id: _refine_ls_class_d_res_low
definition.id: _refine_ls_class.d_res_low
definition.update: 2021-03-03
description.text: Lowest resolution for the reflections in this class. This corresponds to the largest interplanar d value.
enumeration.range: 0.0:
name.category id: refine_ls_class
name.object id: d_res_low
type.container: Single
type.contents: Real
type.purpose: Number
type.source: Derived
units.code: angstroms
subclass of: REFINE LS CLASS
subclass of: Derived
subclass of: Number
subclass of: Real
subclass of: Single

refine ls class.wR factor all
type: Class
pref label: _refine_ls_class.wR_factor_all
alias.definition id: _refine_ls_class_wR_factor_all
definition.id: _refine_ls_class.wR_factor_all
definition.update: 2012-11-20
description.text: Weight residual for all reflections in this class judged significantly intense (see _reflns.threshold_expression) and included in refinement. See _refine_ls.wR_factor_all for details.
enumeration.range: 0.0:
name.category id: refine_ls_class
name.object id: wR_factor_all
type.container: Single
type.contents: Real
type.purpose: Number
type.source: Derived
units.code: none
subclass of: REFINE LS CLASS
subclass of: Derived
subclass of: Number
subclass of: Real
subclass of: Single

refln.A calc
type: Class
pref label: _refln.A_calc
alias.definition id: _refln_A_calc
definition.id: _refln.A_calc
definition.update: 2012-11-26
description.text: The calculated real structure-factor component A =|Fcalc|cos(phase)
method.expression: ['\n If (_diffrn_radiation.probe == "neutron") _units.code =\n "femtometres" Else If (_diffrn_radiation.probe == "electron")\n _units.code = "volts" Else\n _units.code = "electrons"', '\n _refln.A_calc = Real ( _refln.F_complex )']
method.purpose: ['Definition', 'Evaluation']
name.category id: refln
name.object id: A_calc
type.container: Single
type.contents: Real
type.purpose: Measurand
type.source: Derived
subclass of: REFLN
subclass of: Derived
subclass of: Measurand
subclass of: Real
subclass of: Single

refln.A calc su
type: Class
pref label: _refln.A_calc_su
definition.id: _refln.A_calc_su
definition.update: 2023-07-01
description.text: Standard uncertainty of _refln.A_calc.
method.expression: If (_diffrn_radiation.probe == "neutron") _units.code = "femtometres" Else If (_diffrn_radiation.probe == "electron") _units.code = "volts" Else _units.code = "electrons"
method.purpose: Definition
name.category id: refln
name.linked item id: _refln.A_calc
name.object id: A_calc_su
type.container: Single
type.contents: Real
type.purpose: SU
type.source: Related
subclass of: REFLN
subclass of: Real
subclass of: Related
subclass of: SU
subclass of: Single

refln.A meas
type: Class
pref label: _refln.A_meas
alias.definition id: _refln_A_meas
definition.id: _refln.A_meas
definition.update: 2012-11-26
description.text: The measured real structure-factor component A =|Fmeas|cos(phase)
method.expression: If (_diffrn_radiation.probe == "neutron") _units.code = "femtometres" Else If (_diffrn_radiation.probe == "electron") _units.code = "volts" Else _units.code = "electrons"
method.purpose: Definition
name.category id: refln
name.object id: A_meas
type.container: Single
type.contents: Real
type.purpose: Measurand
type.source: Derived
subclass of: REFLN
subclass of: Derived
subclass of: Measurand
subclass of: Real
subclass of: Single

refln.A meas su
type: Class
pref label: _refln.A_meas_su
definition.id: _refln.A_meas_su
definition.update: 2023-07-01
description.text: Standard uncertainty of _refln.A_meas.
method.expression: If (_diffrn_radiation.probe == "neutron") _units.code = "femtometres" Else If (_diffrn_radiation.probe == "electron") _units.code = "volts" Else _units.code = "electrons"
method.purpose: Definition
name.category id: refln
name.linked item id: _refln.A_meas
name.object id: A_meas_su
type.container: Single
type.contents: Real
type.purpose: SU
type.source: Related
subclass of: REFLN
subclass of: Real
subclass of: Related
subclass of: SU
subclass of: Single

refln.B calc
type: Class
pref label: _refln.B_calc
alias.definition id: _refln_B_calc
definition.id: _refln.B_calc
definition.update: 2012-11-26
description.text: The calculated imaginary structure-factor component B =|Fcalc|sin(phase)
method.expression: ['\n If (_diffrn_radiation.probe == "neutron") _units.code =\n "femtometres" Else If (_diffrn_radiation.probe == "electron")\n _units.code = "volts" Else\n _units.code = "electrons"', '\n _refln.B_calc = Imag ( _refln.F_complex )']
method.purpose: ['Definition', 'Evaluation']
name.category id: refln
name.object id: B_calc
type.container: Single
type.contents: Real
type.purpose: Measurand
type.source: Derived
subclass of: REFLN
subclass of: Derived
subclass of: Measurand
subclass of: Real
subclass of: Single

refln.B calc su
type: Class
pref label: _refln.B_calc_su
definition.id: _refln.B_calc_su
definition.update: 2023-07-01
description.text: Standard uncertainty of _refln.B_calc.
method.expression: If (_diffrn_radiation.probe == "neutron") _units.code = "femtometres" Else If (_diffrn_radiation.probe == "electron") _units.code = "volts" Else _units.code = "electrons"
method.purpose: Definition
name.category id: refln
name.linked item id: _refln.B_calc
name.object id: B_calc_su
type.container: Single
type.contents: Real
type.purpose: SU
type.source: Related
subclass of: REFLN
subclass of: Real
subclass of: Related
subclass of: SU
subclass of: Single

refln.B meas
type: Class
pref label: _refln.B_meas
alias.definition id: _refln_B_meas
definition.id: _refln.B_meas
definition.update: 2012-11-26
description.text: The measured imaginary structure-factor component B =|Fmeas|sin(phase)
method.expression: If (_diffrn_radiation.probe == "neutron") _units.code = "femtometres" Else If (_diffrn_radiation.probe == "electron") _units.code = "volts" Else _units.code = "electrons"
method.purpose: Definition
name.category id: refln
name.object id: B_meas
type.container: Single
type.contents: Real
type.purpose: Measurand
type.source: Derived
subclass of: REFLN
subclass of: Derived
subclass of: Measurand
subclass of: Real
subclass of: Single

refln.B meas su
type: Class
pref label: _refln.B_meas_su
definition.id: _refln.B_meas_su
definition.update: 2023-07-01
description.text: Standard uncertainty of _refln.B_meas.
method.expression: If (_diffrn_radiation.probe == "neutron") _units.code = "femtometres" Else If (_diffrn_radiation.probe == "electron") _units.code = "volts" Else _units.code = "electrons"
method.purpose: Definition
name.category id: refln
name.linked item id: _refln.B_meas
name.object id: B_meas_su
type.container: Single
type.contents: Real
type.purpose: SU
type.source: Related
subclass of: REFLN
subclass of: Real
subclass of: Related
subclass of: SU
subclass of: Single

refln.F calc
type: Class
pref label: _refln.F_calc
alias.definition id: _refln_F_calc
definition.id: _refln.F_calc
definition.update: 2013-02-21
description.text: The structure factor amplitude for the reflection calculated from the atom site data.
method.expression: ['\n If (_diffrn_radiation.probe == "neutron") _units.code =\n "femtometres" Else If (_diffrn_radiation.probe == "electron")\n _units.code = "volts" Else\n _units.code = "electrons"', '\n _refln.F_calc = Magn ( _refln.F_complex )']
method.purpose: ['Definition', 'Evaluation']
name.category id: refln
name.object id: F_calc
type.container: Single
type.contents: Real
type.purpose: Measurand
type.source: Derived
subclass of: REFLN
subclass of: Derived
subclass of: Measurand
subclass of: Real
subclass of: Single

refln.F calc su
type: Class
pref label: _refln.F_calc_su
definition.id: _refln.F_calc_su
definition.update: 2023-07-01
description.text: Standard uncertainty of _refln.F_calc.
method.expression: If (_diffrn_radiation.probe == "neutron") _units.code = "femtometres" Else If (_diffrn_radiation.probe == "electron") _units.code = "volts" Else _units.code = "electrons"
method.purpose: Definition
name.category id: refln
name.linked item id: _refln.F_calc
name.object id: F_calc_su
type.container: Single
type.contents: Real
type.purpose: SU
type.source: Related
subclass of: REFLN
subclass of: Real
subclass of: Related
subclass of: SU
subclass of: Single

refln.F complex
type: Class
pref label: _refln.F_complex
alias.definition id: _refln_F_complex
definition.id: _refln.F_complex
definition.update: 2016-05-13
description.text: The structure factor vector for the reflection calculated from the atom site data.
method.expression: ['\n If (_diffrn_radiation.probe == "neutron") _units.code =\n "femtometres" Else If (_diffrn_radiation.probe == "electron")\n _units.code = "volts" Else\n _units.code = "electrons"', '\n With r as refln\n\n fc = Complex (0., 0.)\n h = r.hkl\n\n Loop a as atom_site {\n\n f = a.site_symmetry_multiplicity * a.occupancy * (\n r.form_factor_table [a.type_symbol] +\n _atom_type_scat[a.type_symbol].dispersion )\n\n Loop s as space_group_symop {\n\n t = Exp(-h * s.R * a.matrix_beta * s.RT * h)\n\n fc += f * t * ExpImag(TwoPi *( h *( s.R * a.fract_xyz + s.T)))\n } }\n _refln.F_complex = fc / _space_group.multiplicity']
method.purpose: ['Definition', 'Evaluation']
name.category id: refln
name.object id: F_complex
type.container: Single
type.contents: Complex
type.purpose: Measurand
type.source: Derived
subclass of: REFLN
subclass of: Complex
subclass of: Derived
subclass of: Measurand
subclass of: Single

refln.F complex su
type: Class
pref label: _refln.F_complex_su
definition.id: _refln.F_complex_su
definition.update: 2023-07-01
description.text: Standard uncertainty of _refln.F_complex.
method.expression: If (_diffrn_radiation.probe == "neutron") _units.code = "femtometres" Else If (_diffrn_radiation.probe == "electron") _units.code = "volts" Else _units.code = "electrons"
method.purpose: Definition
name.category id: refln
name.linked item id: _refln.F_complex
name.object id: F_complex_su
type.container: Single
type.contents: Complex
type.purpose: SU
type.source: Related
subclass of: REFLN
subclass of: Complex
subclass of: Related
subclass of: SU
subclass of: Single

refln.F meas
type: Class
pref label: _refln.F_meas
alias.definition id: _refln_F_meas
definition.id: _refln.F_meas
definition.update: 2013-02-21
description.text: The structure factor amplitude for the reflection derived from the measured intensities.
method.expression: If (_diffrn_radiation.probe == "neutron") _units.code = "femtometres" Else If (_diffrn_radiation.probe == "electron") _units.code = "volts" Else _units.code = "electrons"
method.purpose: Definition
name.category id: refln
name.object id: F_meas
type.container: Single
type.contents: Real
type.purpose: Measurand
type.source: Derived
subclass of: REFLN
subclass of: Derived
subclass of: Measurand
subclass of: Real
subclass of: Single

refln.F meas su
type: Class
pref label: _refln.F_meas_su
alias.definition id: ['_refln_F_sigma', '_refln.F_meas_sigma', '_refln_F_meas_su']
definition.id: _refln.F_meas_su
definition.update: 2021-03-03
description.text: Standard uncertainty of the measured structure factor amplitude.
method.expression: If (_diffrn_radiation.probe == "neutron") _units.code = "femtometres" Else If (_diffrn_radiation.probe == "electron") _units.code = "volts" Else _units.code = "electrons"
method.purpose: Definition
name.category id: refln
name.linked item id: _refln.F_meas
name.object id: F_meas_su
type.container: Single
type.contents: Real
type.purpose: SU
type.source: Related
subclass of: REFLN
subclass of: Real
subclass of: Related
subclass of: SU
subclass of: Single

refln.F squared calc
type: Class
pref label: _refln.F_squared_calc
alias.definition id: _refln_F_squared_calc
definition.id: _refln.F_squared_calc
definition.update: 2012-11-26
description.text: The structure factor amplitude squared for the reflection calculated from the atom site data.
method.expression: If (_diffrn_radiation.probe == "neutron") _units.code = "femtometre_squared" Else If (_diffrn_radiation.probe == "electron") _units.code = "volt_squared" Else _units.code = "electron_squared"
method.purpose: Definition
name.category id: refln
name.object id: F_squared_calc
type.container: Single
type.contents: Real
type.purpose: Measurand
type.source: Derived
subclass of: REFLN
subclass of: Derived
subclass of: Measurand
subclass of: Real
subclass of: Single

refln.F squared calc su
type: Class
pref label: _refln.F_squared_calc_su
definition.id: _refln.F_squared_calc_su
definition.update: 2023-07-01
description.text: Standard uncertainty of _refln.F_squared_calc.
method.expression: If (_diffrn_radiation.probe == "neutron") _units.code = "femtometre_squared" Else If (_diffrn_radiation.probe == "electron") _units.code = "volt_squared" Else _units.code = "electron_squared"
method.purpose: Definition
name.category id: refln
name.linked item id: _refln.F_squared_calc
name.object id: F_squared_calc_su
type.container: Single
type.contents: Real
type.purpose: SU
type.source: Related
subclass of: REFLN
subclass of: Real
subclass of: Related
subclass of: SU
subclass of: Single

refln.F squared meas
type: Class
pref label: _refln.F_squared_meas
alias.definition id: _refln_F_squared_meas
definition.id: _refln.F_squared_meas
definition.update: 2013-02-21
description.text: The structure factor amplitude for the reflection derived from the measured intensities.
method.expression: If (_diffrn_radiation.probe == "neutron") _units.code = "femtometre_squared" Else If (_diffrn_radiation.probe == "electron") _units.code = "volt_squared" Else _units.code = "electron_squared"
method.purpose: Definition
name.category id: refln
name.object id: F_squared_meas
type.container: Single
type.contents: Real
type.purpose: Measurand
type.source: Derived
subclass of: REFLN
subclass of: Derived
subclass of: Measurand
subclass of: Real
subclass of: Single

refln.F squared meas su
type: Class
pref label: _refln.F_squared_meas_su
alias.definition id: ['_refln_F_squared_sigma', '_refln.F_squared_sigma', '_refln_F_squared_meas_su']
definition.id: _refln.F_squared_meas_su
definition.update: 2021-03-03
description.text: Standard uncertainty of the measured structure factor squared.
method.expression: If (_diffrn_radiation.probe == "neutron") _units.code = "femtometre_squared" Else If (_diffrn_radiation.probe == "electron") _units.code = "volt_squared" Else _units.code = "electron_squared"
method.purpose: Definition
name.category id: refln
name.linked item id: _refln.F_squared_meas
name.object id: F_squared_meas_su
type.container: Single
type.contents: Real
type.purpose: SU
type.source: Related
subclass of: REFLN
subclass of: Real
subclass of: Related
subclass of: SU
subclass of: Single

refln.Lp factor
type: Class
pref label: _refln.Lp_factor
alias.definition id: _refln_Lp_factor
definition.id: _refln.Lp_factor
definition.update: 2012-11-26
description.text: The Lorentz-polarization factor appropriate for the instrument used to measure the diffraction intensity. This is applied to convert the net intensity into the measured F squared.
enumeration.range: 0.0:
name.category id: refln
name.object id: Lp_factor
type.container: Single
type.contents: Real
type.purpose: Number
type.source: Recorded
units.code: none
subclass of: REFLN
subclass of: Number
subclass of: Real
subclass of: Recorded
subclass of: Single

refln.class code
type: Class
pref label: _refln.class_code
alias.definition id: _refln_class_code
definition.id: _refln.class_code
definition.update: 2021-10-27
description.text: Code identifying the class to which this reflection has been assigned. This code must match a value of _reflns_class.code. Reflections may be grouped into classes for a variety of purposes. For example, for modulated structures each reflection class may be defined by the number m=sum|m~i~|, where the m~i~ are the integer coefficients that, in addition to h,k,l, index the corresponding diffraction vector in the basis defined for the reciprocal lattice.
name.category id: refln
name.linked item id: _reflns_class.code
name.object id: class_code
type.container: Single
type.contents: Word
type.purpose: Link
type.source: Related
subclass of: REFLN
subclass of: Link
subclass of: Related
subclass of: Single
subclass of: Word

refln.d spacing
type: Class
pref label: _refln.d_spacing
alias.definition id: _refln_d_spacing
definition.id: _refln.d_spacing
definition.update: 2012-11-26
description.text: The distance in angstroms between lattice planes in the crystal with the indices _refln.hkl for this reflection.
enumeration.range: 0.0:
method.expression: _refln.d_spacing = 1 / (2 * _refln.sin_theta_over_lambda)
method.purpose: Evaluation
name.category id: refln
name.object id: d_spacing
type.container: Single
type.contents: Real
type.purpose: Number
type.source: Derived
units.code: angstroms
subclass of: REFLN
subclass of: Derived
subclass of: Number
subclass of: Real
subclass of: Single

refln.fom
type: Class
pref label: _refln.fom
definition.id: _refln.fom
definition.update: 2021-03-01
description.text: The figure of merit m for this reflection. int P~α~ exp(i*α) dα m = -------------------- int P~α~ dα P~α~ = the probability that the phase angle α is correct int is taken over the range α = 0 to 2 π.
name.category id: refln
name.object id: fom
type.container: Single
type.contents: Real
type.purpose: Number
type.source: Derived
units.code: none
subclass of: REFLN
subclass of: Derived
subclass of: Number
subclass of: Real
subclass of: Single

refln.form factor table
type: Class
pref label: _refln.form_factor_table
definition.id: _refln.form_factor_table
definition.update: 2023-06-16
description.text: Atomic scattering factor table for the scattering angle of this diffraction vector and atom types in structure.
method.expression: ['\n _units.code = "none"\n\n If (_diffrn_radiation.probe == "neutron")\n _units.code = "femtometres"', "\n With r as refln\n\n table = Table ()\n s = r.sin_theta_over_lambda\n\n Loop t as atom_type {\n\n If (_diffrn_radiation.probe == 'neutron') {\n\n f = t.length_neutron\n\n } Else If (s < 2.0 ) {\n\n c = t.Cromer_Mann_coeffs\n\n f = (c[0] + c[1] * Exp (-c[2] * s*s)\n + c[3] * Exp (-c[4] * s*s)\n + c[5] * Exp (-c[6] * s*s)\n + c[7] * Exp (-c[8] * s*s))\n } Else {\n\n c = t.hi_ang_Fox_coeffs\n\n f = Exp ( c[0] + c[1]*s + c[2]*s*s + c[3]*s*s*s )\n }\n\n table [ t.symbol ] = f\n\n }\n _refln.form_factor_table = table"]
method.purpose: ['Definition', 'Evaluation']
name.category id: refln
name.object id: form_factor_table
type.container: Table
type.contents: Real
type.purpose: Number
type.source: Derived
subclass of: REFLN
subclass of: Derived
subclass of: Number
subclass of: Real
subclass of: Table

refln.hkl
type: Class
pref label: _refln.hkl
definition.id: _refln.hkl
definition.update: 2021-03-01
description.text: The Miller indices as a reciprocal space vector.
method.expression: With r as refln _refln.hkl = [r.index_h, r.index_k, r.index_l]
method.purpose: Evaluation
name.category id: refln
name.object id: hkl
type.container: Matrix
type.contents: Integer
type.dimension: [3]
type.purpose: Number
type.source: Derived
units.code: none
subclass of: REFLN
subclass of: Derived
subclass of: Integer
subclass of: Matrix
subclass of: Number

refln.include status
type: Class
pref label: _refln.include_status
alias.definition id: ['_refln_include_status', '_refln_observed_status', '_refln.observed_status', '_refln.status']
definition.id: _refln.include_status
definition.update: 2023-01-13
description.text: Code indicating how the reflection was included in the refinement and R-factor calculations.
enumeration set.detail: ['ob : within _reflns.threshold_expression; within d-res limits.', 'lt : without _reflns.threshold_expression; within d-res limits.', 'sa : systematically absent reflection due to symmetry.', 'du : deemed unreliable measurement -- not used.', 'hd : above _refine_ls.d_res_high.', 'ld : below _refine_ls.d_res_low.']
enumeration set.state: ['o', '<', '-', 'x', 'h', 'l']
name.category id: refln
name.object id: include_status
type.container: Single
type.contents: Text
type.purpose: State
type.source: Assigned
subclass of: REFLN
subclass of: Assigned
subclass of: Single
subclass of: State
subclass of: Text

refln.index h
type: Class
pref label: _refln.index_h
alias.definition id: _refln_index_h
definition.id: _refln.index_h
definition.update: 2013-04-16
description.text: The index of a reciprocal space vector.
name.category id: refln
name.object id: index_h
type.container: Single
type.contents: Integer
type.purpose: Number
type.source: Recorded
units.code: none
subclass of: REFLN
subclass of: Integer
subclass of: Number
subclass of: Recorded
subclass of: Single

refln.index k
type: Class
pref label: _refln.index_k
alias.definition id: _refln_index_k
definition.id: _refln.index_k
definition.update: 2013-04-16
description.text: The index of a reciprocal space vector.
name.category id: refln
name.object id: index_k
type.container: Single
type.contents: Integer
type.purpose: Number
type.source: Recorded
units.code: none
subclass of: REFLN
subclass of: Integer
subclass of: Number
subclass of: Recorded
subclass of: Single

refln.index l
type: Class
pref label: _refln.index_l
alias.definition id: _refln_index_l
definition.id: _refln.index_l
definition.update: 2013-04-16
description.text: The index of a reciprocal space vector.
name.category id: refln
name.object id: index_l
type.container: Single
type.contents: Integer
type.purpose: Number
type.source: Recorded
units.code: none
subclass of: REFLN
subclass of: Integer
subclass of: Number
subclass of: Recorded
subclass of: Single

refln.intensity calc
type: Class
pref label: _refln.intensity_calc
alias.definition id: _refln_intensity_calc
definition.id: _refln.intensity_calc
definition.update: 2012-11-26
description.text: The intensity of the reflection calculated from the atom site data.
enumeration.range: 0.0:
method.expression: _refln.intensity_calc = _refln.F_squared_calc / _refln.Lp_factor
method.purpose: Evaluation
name.category id: refln
name.object id: intensity_calc
type.container: Single
type.contents: Real
type.purpose: Measurand
type.source: Derived
units.code: none
subclass of: REFLN
subclass of: Derived
subclass of: Measurand
subclass of: Real
subclass of: Single

refln.intensity calc su
type: Class
pref label: _refln.intensity_calc_su
definition.id: _refln.intensity_calc_su
definition.update: 2023-07-01
description.text: Standard uncertainty of _refln.intensity_calc.
name.category id: refln
name.linked item id: _refln.intensity_calc
name.object id: intensity_calc_su
type.container: Single
type.contents: Real
type.purpose: SU
type.source: Related
units.code: none
subclass of: REFLN
subclass of: Real
subclass of: Related
subclass of: SU
subclass of: Single

refln.intensity meas
type: Class
pref label: _refln.intensity_meas
alias.definition id: _refln_intensity_meas
definition.id: _refln.intensity_meas
definition.update: 2013-04-11
description.text: The intensity of the reflection derived from the diffraction measurements.
enumeration.range: 0.0:
name.category id: refln
name.object id: intensity_meas
type.container: Single
type.contents: Real
type.purpose: Measurand
type.source: Recorded
units.code: none
subclass of: REFLN
subclass of: Measurand
subclass of: Real
subclass of: Recorded
subclass of: Single

refln.intensity meas su
type: Class
pref label: _refln.intensity_meas_su
alias.definition id: ['_refln_intensity_meas_su', '_refln.intensity_sigma', '_refln_intensity_sigma']
definition.id: _refln.intensity_meas_su
definition.update: 2021-03-03
description.text: Standard uncertainty of the measured intensity.
name.category id: refln
name.linked item id: _refln.intensity_meas
name.object id: intensity_meas_su
type.container: Single
type.contents: Real
type.purpose: SU
type.source: Related
units.code: none
subclass of: REFLN
subclass of: Real
subclass of: Related
subclass of: SU
subclass of: Single

refln.mean path length tbar
type: Class
pref label: _refln.mean_path_length_tbar
alias.definition id: _refln_mean_path_length_tbar
definition.id: _refln.mean_path_length_tbar
definition.update: 2012-11-26
description.text: Mean path length through the crystal for this diffraction vector.
enumeration.range: 0.0:
name.category id: refln
name.object id: mean_path_length_tbar
type.container: Single
type.contents: Real
type.purpose: Number
type.source: Recorded
units.code: millimetres
subclass of: REFLN
subclass of: Number
subclass of: Real
subclass of: Recorded
subclass of: Single

refln.phase calc
type: Class
pref label: _refln.phase_calc
alias.definition id: _refln_phase_calc
definition.id: _refln.phase_calc
definition.update: 2013-04-27
description.text: The phase of the calculated structure-factor.
enumeration.range: 0.0:360.0
method.expression: phase = Atan2d ( _refln.B_calc, _refln.A_calc ) If(phase < 0.) _refln.phase_calc = phase + 360. Else _refln.phase_calc = phase
method.purpose: Evaluation
name.category id: refln
name.object id: phase_calc
type.container: Single
type.contents: Real
type.purpose: Measurand
type.source: Derived
units.code: degrees
subclass of: REFLN
subclass of: Derived
subclass of: Measurand
subclass of: Real
subclass of: Single

refln.phase calc su
type: Class
pref label: _refln.phase_calc_su
definition.id: _refln.phase_calc_su
definition.update: 2023-07-01
description.text: Standard uncertainty of _refln.phase_calc.
name.category id: refln
name.linked item id: _refln.phase_calc
name.object id: phase_calc_su
type.container: Single
type.contents: Real
type.purpose: SU
type.source: Related
units.code: degrees
subclass of: REFLN
subclass of: Real
subclass of: Related
subclass of: SU
subclass of: Single

refln.phase meas
type: Class
pref label: _refln.phase_meas
alias.definition id: _refln_phase_meas
definition.id: _refln.phase_meas
definition.update: 2012-11-26
description.text: The phase of the measured structure-factor. This may be derived from the atom site data if available or from the phase solution process prior to determination of the structure.
enumeration.range: 0.0:360.0
name.category id: refln
name.object id: phase_meas
type.container: Single
type.contents: Real
type.purpose: Measurand
type.source: Derived
units.code: degrees
subclass of: REFLN
subclass of: Derived
subclass of: Measurand
subclass of: Real
subclass of: Single

refln.phase meas su
type: Class
pref label: _refln.phase_meas_su
definition.id: _refln.phase_meas_su
definition.update: 2023-07-01
description.text: Standard uncertainty of _refln.phase_meas.
name.category id: refln
name.linked item id: _refln.phase_meas
name.object id: phase_meas_su
type.container: Single
type.contents: Real
type.purpose: SU
type.source: Related
units.code: degrees
subclass of: REFLN
subclass of: Real
subclass of: Related
subclass of: SU
subclass of: Single

refln.refinement status
type: Class
pref label: _refln.refinement_status
alias.definition id: _refln_refinement_status
definition.id: _refln.refinement_status
definition.update: 2012-11-26
description.text: Status code of reflection in the structure refinement process.
enumeration set.detail: ['Included in ls process.', 'Excluded from ls process.', 'Excluded due to extinction.']
enumeration set.state: ['incl', 'excl', 'extn']
name.category id: refln
name.object id: refinement_status
type.container: Single
type.contents: Text
type.purpose: State
type.source: Assigned
subclass of: REFLN
subclass of: Assigned
subclass of: Single
subclass of: State
subclass of: Text

refln.scale group code
type: Class
pref label: _refln.scale_group_code
alias.definition id: _refln_scale_group_code
definition.id: _refln.scale_group_code
definition.update: 2021-11-04
description.text: Code identifying the scale (if there is more than one scale) used convert the measured structure factor to a common absolute value.
name.category id: refln
name.linked item id: _reflns_scale.group_code
name.object id: scale_group_code
type.container: Single
type.contents: Word
type.purpose: Link
type.source: Related
subclass of: REFLN
subclass of: Link
subclass of: Related
subclass of: Single
subclass of: Word

refln.sin theta over lambda
type: Class
pref label: _refln.sin_theta_over_lambda
alias.definition id: ['_refln_sint/lambda', '_refln_sin_theta_over_lambda', '_refln.sint_over_lambda']
definition.id: _refln.sin_theta_over_lambda
definition.update: 2013-03-07
description.text: The sin(θ)/λ value for this reflection.
enumeration.range: 0.0:
method.expression: With r as refln h = r.hkl G = _cell.reciprocal_metric_tensor r.sin_theta_over_lambda = Sqrt ( h * G * h ) / 2.
method.purpose: Evaluation
name.category id: refln
name.object id: sin_theta_over_lambda
type.container: Single
type.contents: Real
type.purpose: Number
type.source: Derived
units.code: reciprocal_angstroms
subclass of: REFLN
subclass of: Derived
subclass of: Number
subclass of: Real
subclass of: Single

refln.symmetry epsilon
type: Class
pref label: _refln.symmetry_epsilon
alias.definition id: _refln_symmetry_epsilon
definition.id: _refln.symmetry_epsilon
definition.update: 2021-03-01
description.text: The symmetry reinforcement factor corresponding to the number of times the reflection indices are generated identically from the space-group symmetry operations.
enumeration.range: 1:48
name.category id: refln
name.object id: symmetry_epsilon
type.container: Single
type.contents: Integer
type.purpose: Number
type.source: Assigned
units.code: none
subclass of: REFLN
subclass of: Assigned
subclass of: Integer
subclass of: Number
subclass of: Single

refln.symmetry multiplicity
type: Class
pref label: _refln.symmetry_multiplicity
alias.definition id: _refln_symmetry_multiplicity
definition.id: _refln.symmetry_multiplicity
definition.update: 2021-03-01
description.text: The number of reflections symmetry-equivalent under the Laue symmetry to the present reflection. In the Laue symmetry, Friedel opposites (h k l and -h -k -l) are equivalent. Tables of symmetry-equivalent reflections are available in International Tables for Crystallography, Volume A (1987), section 10.2.
enumeration.range: 1:48
name.category id: refln
name.object id: symmetry_multiplicity
type.container: Single
type.contents: Integer
type.purpose: Number
type.source: Assigned
units.code: none
subclass of: REFLN
subclass of: Assigned
subclass of: Integer
subclass of: Number
subclass of: Single

refln.wavelength
type: Class
pref label: _refln.wavelength
alias.definition id: _refln_wavelength
definition.id: _refln.wavelength
definition.update: 2012-11-26
description.text: The mean wavelength in angstroms of radiation used to measure this reflection. This is an important parameter for data collected using energy-dispersive detectors or the Laue method.
enumeration.range: 0.0:
name.category id: refln
name.object id: wavelength
type.container: Single
type.contents: Real
type.purpose: Number
type.source: Assigned
units.code: angstroms
subclass of: REFLN
subclass of: Assigned
subclass of: Number
subclass of: Real
subclass of: Single

refln.wavelength id
type: Class
pref label: _refln.wavelength_id
alias.definition id: _refln_wavelength_id
definition.id: _refln.wavelength_id
definition.update: 2021-10-27
description.text: Code identifying the wavelength in DIFFRN_RADIATION_WAVELENGTH list.
name.category id: refln
name.linked item id: _diffrn_radiation_wavelength.id
name.object id: wavelength_id
type.container: Single
type.contents: Word
type.purpose: Link
type.source: Related
subclass of: REFLN
subclass of: Link
subclass of: Related
subclass of: Single
subclass of: Word

reflns.Friedel coverage
type: Class
pref label: _reflns.Friedel_coverage
alias.definition id: _reflns_Friedel_coverage
definition.id: _reflns.Friedel_coverage
definition.update: 2019-01-09
description.text: The proportion of Friedel related reflections present in the number of the 'independent reflections' specified by the item _reflns.number_total. This proportion is calculated as the ratio: [N(Crystal class) - N(Laue symmetry)] / N(Laue symmetry) where, working from the DIFFRN_REFLN list, N(Crystal class) is the number of reflections obtained on averaging under the symmetry of the crystal class N(Laue symmetry) is the number of reflections obtained on averaging under the Laue symmetry. (a) For centrosymmetric structures its value is necessarily equal to 0.0 as the crystal class is identical to the Laue symmetry. (b) For whole-sphere data for a crystal in the space group P1, _reflns.Friedel_coverage is equal to 1.0, as no reflection h k l is equivalent to -h -k -l in the crystal class and all Friedel pairs {h k l; -h -k -l} have been measured. (c) For whole-sphere data in space group Pmm2, the value will be < 1.0 because although reflections h k l and -h -k -l are not equivalent when h k l indices are non-zero, they are when l=0. (d) For a crystal in the group Pmm2 measurements of the two inequivalent octants h >= 0, k >=0, l lead to the same value as in (c), whereas measurements of the two equivalent octants h >= 0, k, l >= 0 will lead to a zero value for _reflns.Friedel_coverage.
enumeration.range: 0.0:1.0
name.category id: reflns
name.object id: Friedel_coverage
type.container: Single
type.contents: Real
type.purpose: Number
type.source: Recorded
units.code: none
subclass of: REFLNS
subclass of: Number
subclass of: Real
subclass of: Recorded
subclass of: Single

reflns.Friedel fraction full
type: Class
pref label: _reflns.Friedel_fraction_full
alias.definition id: _reflns_Friedel_fraction_full
definition.id: _reflns.Friedel_fraction_full
definition.update: 2013-01-20
description.text: The ratio of Friedel pairs measured to _diffrn_reflns.theta_full to the number theoretically possible (ignoring reflections in centric projections and systematic absences throughout). In contrast to _reflns.Friedel_coverage this can take values in the full range 0 to 1 for any non-centrosymmetric space group, and so one can see at a glance how completely the Friedel pairs have been measured. For centrosymmetric space groups the value would be given as not-applicable '.'
enumeration.range: 0.0:1.0
name.category id: reflns
name.object id: Friedel_fraction_full
type.container: Single
type.contents: Real
type.purpose: Number
type.source: Derived
units.code: none
subclass of: REFLNS
subclass of: Derived
subclass of: Number
subclass of: Real
subclass of: Single

reflns.Friedel fraction max
type: Class
pref label: _reflns.Friedel_fraction_max
alias.definition id: _reflns_Friedel_fraction_max
definition.id: _reflns.Friedel_fraction_max
definition.update: 2013-01-20
description.text: The ratio of Friedel pairs measured to _diffrn_reflns.theta_max to the number theoretically possible (ignoring reflections in centric projections and systematic absences throughout). In contrast to _reflns.Friedel_coverage this can take values in the full range 0 to 1 for any non-centrosymmetric space group, and so one can see at a glance how completely the Friedel pairs have been measured. For centrosymmetric space groups the value would be given as not-applicable '.'
enumeration.range: 0.0:1.0
name.category id: reflns
name.object id: Friedel_fraction_max
type.container: Single
type.contents: Real
type.purpose: Number
type.source: Derived
units.code: none
subclass of: REFLNS
subclass of: Derived
subclass of: Number
subclass of: Real
subclass of: Single

reflns.apply dispersion to Fcalc
type: Class
pref label: _reflns.apply_dispersion_to_Fcalc
definition.id: _reflns.apply_dispersion_to_Fcalc
definition.update: 2019-01-09
description.text: Yes or No flag on whether the anomalous dispersion scattering components will be applied in the F complex calculation. See _refln.F_complex
enumeration set.detail: ['Apply dispersion.', 'Abbreviation for "yes".', 'Do not apply dispersion.', 'Abbreviation for "no".']
enumeration set.state: ['yes', 'y', 'no', 'n']
name.category id: reflns
name.object id: apply_dispersion_to_Fcalc
type.container: Single
type.contents: Text
type.purpose: State
type.source: Assigned
subclass of: REFLNS
subclass of: Assigned
subclass of: Single
subclass of: State
subclass of: Text

reflns.d resolution high
type: Class
pref label: _reflns.d_resolution_high
alias.definition id: _reflns_d_resolution_high
definition.id: _reflns.d_resolution_high
definition.update: 2021-03-03
description.text: Highest resolution for the final REFLN data set. This corresponds to the smallest interplanar d value.
enumeration.range: 0.0:
name.category id: reflns
name.object id: d_resolution_high
type.container: Single
type.contents: Real
type.purpose: Number
type.source: Derived
units.code: angstroms
subclass of: REFLNS
subclass of: Derived
subclass of: Number
subclass of: Real
subclass of: Single

reflns.d resolution low
type: Class
pref label: _reflns.d_resolution_low
alias.definition id: _reflns_d_resolution_low
definition.id: _reflns.d_resolution_low
definition.update: 2021-03-03
description.text: Lowest resolution for the final REFLN data set. This corresponds to the largest interplanar d value.
enumeration.range: 0.0:
name.category id: reflns
name.object id: d_resolution_low
type.container: Single
type.contents: Real
type.purpose: Number
type.source: Derived
units.code: angstroms
subclass of: REFLNS
subclass of: Derived
subclass of: Number
subclass of: Real
subclass of: Single

reflns.limit h max
type: Class
pref label: _reflns.limit_h_max
alias.definition id: _reflns_limit_h_max
definition.id: _reflns.limit_h_max
definition.update: 2013-04-16
description.text: The index of a reciprocal space vector.
name.category id: reflns
name.object id: limit_h_max
type.container: Single
type.contents: Integer
type.purpose: Number
type.source: Recorded
units.code: none
subclass of: REFLNS
subclass of: Integer
subclass of: Number
subclass of: Recorded
subclass of: Single

reflns.limit h min
type: Class
pref label: _reflns.limit_h_min
alias.definition id: _reflns_limit_h_min
definition.id: _reflns.limit_h_min
definition.update: 2013-04-16
description.text: The index of a reciprocal space vector.
name.category id: reflns
name.object id: limit_h_min
type.container: Single
type.contents: Integer
type.purpose: Number
type.source: Recorded
units.code: none
subclass of: REFLNS
subclass of: Integer
subclass of: Number
subclass of: Recorded
subclass of: Single

reflns.limit k max
type: Class
pref label: _reflns.limit_k_max
alias.definition id: _reflns_limit_k_max
definition.id: _reflns.limit_k_max
definition.update: 2013-04-16
description.text: The index of a reciprocal space vector.
name.category id: reflns
name.object id: limit_k_max
type.container: Single
type.contents: Integer
type.purpose: Number
type.source: Recorded
units.code: none
subclass of: REFLNS
subclass of: Integer
subclass of: Number
subclass of: Recorded
subclass of: Single

reflns.limit k min
type: Class
pref label: _reflns.limit_k_min
alias.definition id: _reflns_limit_k_min
definition.id: _reflns.limit_k_min
definition.update: 2013-04-16
description.text: The index of a reciprocal space vector.
name.category id: reflns
name.object id: limit_k_min
type.container: Single
type.contents: Integer
type.purpose: Number
type.source: Recorded
units.code: none
subclass of: REFLNS
subclass of: Integer
subclass of: Number
subclass of: Recorded
subclass of: Single

reflns.limit l max
type: Class
pref label: _reflns.limit_l_max
alias.definition id: _reflns_limit_l_max
definition.id: _reflns.limit_l_max
definition.update: 2013-04-16
description.text: The index of a reciprocal space vector.
name.category id: reflns
name.object id: limit_l_max
type.container: Single
type.contents: Integer
type.purpose: Number
type.source: Recorded
units.code: none
subclass of: REFLNS
subclass of: Integer
subclass of: Number
subclass of: Recorded
subclass of: Single

reflns.limit l min
type: Class
pref label: _reflns.limit_l_min
alias.definition id: _reflns_limit_l_min
definition.id: _reflns.limit_l_min
definition.update: 2013-04-16
description.text: The index of a reciprocal space vector.
name.category id: reflns
name.object id: limit_l_min
type.container: Single
type.contents: Integer
type.purpose: Number
type.source: Recorded
units.code: none
subclass of: REFLNS
subclass of: Integer
subclass of: Number
subclass of: Recorded
subclass of: Single

reflns.limit max
type: Class
pref label: _reflns.limit_max
definition.id: _reflns.limit_max
definition.update: 2013-01-15
description.text: Maximum Miller indices of refined diffraction reflections.
method.expression: With t as reflns _reflns.limit_max = [t.limit_h_max,t.limit_k_max,t.limit_l_max]
method.purpose: Evaluation
name.category id: reflns
name.object id: limit_max
type.container: Matrix
type.contents: Real
type.dimension: [3]
type.purpose: Number
type.source: Assigned
units.code: none
subclass of: REFLNS
subclass of: Assigned
subclass of: Matrix
subclass of: Number
subclass of: Real

reflns.limit min
type: Class
pref label: _reflns.limit_min
definition.id: _reflns.limit_min
definition.update: 2013-01-15
description.text: Minimum Miller indices of refined diffraction reflections.
method.expression: With t as reflns _reflns.limit_min = [t.limit_h_min,t.limit_k_min,t.limit_l_min]
method.purpose: Evaluation
name.category id: reflns
name.object id: limit_min
type.container: Matrix
type.contents: Integer
type.dimension: [3]
type.purpose: Number
type.source: Assigned
units.code: none
subclass of: REFLNS
subclass of: Assigned
subclass of: Integer
subclass of: Matrix
subclass of: Number

reflns.number gt
type: Class
pref label: _reflns.number_gt
alias.definition id: ['_reflns_number_gt', '_reflns_number_observed', '_reflns_number_obs', '_reflns.number_obs']
definition.id: _reflns.number_gt
definition.update: 2023-01-13
description.text: Count of reflections in the REFLN set (not the DIFFRN_REFLN set) which are significantly intense (see _reflns.threshold_expression). It may include Friedel equivalent reflections (i.e. those which are equivalent under the Laue symmetry but inequivalent under the crystal class), depending on the nature of the structure and the procedures used.
enumeration.range: 0:
name.category id: reflns
name.object id: number_gt
type.container: Single
type.contents: Integer
type.purpose: Number
type.source: Recorded
units.code: none
subclass of: REFLNS
subclass of: Integer
subclass of: Number
subclass of: Recorded
subclass of: Single

reflns.number total
type: Class
pref label: _reflns.number_total
alias.definition id: ['_reflns_number_total', '_reflns_number_all', '_reflns.number_all']
definition.id: _reflns.number_total
definition.update: 2023-01-13
description.text: Number of reflections in the REFLN set (not the DIFFRN_REFLN set). It may include Friedel equivalent reflections (i.e. those which are equivalent under the Laue symmetry but inequivalent under the crystal class), depending on the nature of the structure and the procedures used.
enumeration.range: 0:
name.category id: reflns
name.object id: number_total
type.container: Single
type.contents: Integer
type.purpose: Number
type.source: Recorded
units.code: none
subclass of: REFLNS
subclass of: Integer
subclass of: Number
subclass of: Recorded
subclass of: Single

reflns.special details
type: Class
pref label: _reflns.special_details
alias.definition id: ['_reflns_special_details', '_reflns.details']
definition.id: _reflns.special_details
definition.update: 2012-11-26
description.text: Description of the properties of the REFLN reflection list that is not given in other data items. Should include details about the averaging of symmetry-equivalent reflections including Friedel pairs.
name.category id: reflns
name.object id: special_details
type.container: Single
type.contents: Text
type.purpose: Describe
type.source: Recorded
subclass of: REFLNS
subclass of: Describe
subclass of: Recorded
subclass of: Single
subclass of: Text

reflns.threshold expression
type: Class
pref label: _reflns.threshold_expression
alias.definition id: ['_reflns_threshold_expression', '_reflns_observed_criterion', '_reflns.observed_criterion']
definition.id: _reflns.threshold_expression
definition.update: 2012-11-26
description.text: Description of the criterion used to classify a reflection as having a "significant intensity". This criterion is usually expressed in terms of a u(I) or u(F) threshold. "u" is the standard uncertainty.
description example.case: I>2u(I)
name.category id: reflns
name.object id: threshold_expression
type.container: Single
type.contents: Text
type.purpose: Describe
type.source: Recorded
subclass of: REFLNS
subclass of: Describe
subclass of: Recorded
subclass of: Single
subclass of: Text

reflns class.R Fsqd factor
type: Class
pref label: _reflns_class.R_Fsqd_factor
alias.definition id: _reflns_class_R_Fsqd_factor
definition.id: _reflns_class.R_Fsqd_factor
definition.update: 2012-11-26
description.text: Residual factor R(F^2^) for reflections in this class judged significantly intense (i.e. greater than required by the _reflns.threshold_expression) and included in the refinement. sum | F(meas_gt)^2^ - F(calc)^2^ | R(Fsqd gt) = ------------------------------------ sum F(meas_gt)^2^ F(meas_gt)^2^ = square of the 'observed' structure-factor F(calc )^2^ = square of the calculated structure-factor and the sum is taken over the specified reflections
enumeration.range: 0.0:
name.category id: reflns_class
name.object id: R_Fsqd_factor
type.container: Single
type.contents: Real
type.purpose: Number
type.source: Derived
units.code: none
subclass of: REFLNS CLASS
subclass of: Derived
subclass of: Number
subclass of: Real
subclass of: Single

reflns class.R I factor
type: Class
pref label: _reflns_class.R_I_factor
alias.definition id: _reflns_class_R_I_factor
definition.id: _reflns_class.R_I_factor
definition.update: 2012-11-26
description.text: Residual factor R(I) for reflections in this class judged significantly intense (i.e. greater than required by the _reflns.threshold_expression) and included in the refinement. sum | I(meas_gt) - I(calc) | R(I gt) = ---------------------------- sum | I(meas_gt) | I(meas_gt) = the net 'observed' intensity I(calc ) = the net calculated intensity and the sum is taken over the specified reflections
enumeration.range: 0.0:
name.category id: reflns_class
name.object id: R_I_factor
type.container: Single
type.contents: Real
type.purpose: Number
type.source: Derived
units.code: none
subclass of: REFLNS CLASS
subclass of: Derived
subclass of: Number
subclass of: Real
subclass of: Single

reflns class.R factor all
type: Class
pref label: _reflns_class.R_factor_all
alias.definition id: _reflns_class_R_factor_all
definition.id: _reflns_class.R_factor_all
definition.update: 2012-11-26
description.text: Residual factor for reflections in this class used in refinement. sum | F(meas) - F(calc) | R(F all) = ------------------------ sum | F(meas) | F(meas) = the measured structure-factor amplitudes F(calc) = the calculated structure-factor amplitudes and the sum is taken over the specified reflections
enumeration.range: 0.0:
name.category id: reflns_class
name.object id: R_factor_all
type.container: Single
type.contents: Real
type.purpose: Number
type.source: Derived
units.code: none
subclass of: REFLNS CLASS
subclass of: Derived
subclass of: Number
subclass of: Real
subclass of: Single

reflns class.R factor gt
type: Class
pref label: _reflns_class.R_factor_gt
alias.definition id: ['_reflns_class_R_factor_gt', '_reflns_class_R_factor_observed']
definition.id: _reflns_class.R_factor_gt
definition.update: 2012-11-26
description.text: Residual factor for the reflections in this class judged significantly intense (i.e. greater than required by the _reflns.threshold_expression) and included in the refinement. sum | F(meas_gt) - F(calc) | R(F gt) = -------------------------------- sum | F(meas_gt) | F(meas) = the measured structure-factor amplitudes F(calc) = the calculated structure-factor amplitudes and the sum is taken over the specified reflections
enumeration.range: 0.0:
name.category id: reflns_class
name.object id: R_factor_gt
type.container: Single
type.contents: Real
type.purpose: Number
type.source: Derived
units.code: none
subclass of: REFLNS CLASS
subclass of: Derived
subclass of: Number
subclass of: Real
subclass of: Single

reflns class.code
type: Class
pref label: _reflns_class.code
alias.definition id: _reflns_class_code
definition.id: _reflns_class.code
definition.update: 2021-10-27
description.text: Code identifying a reflection class.
description example.case: c1
name.category id: reflns_class
name.object id: code
type.container: Single
type.contents: Word
type.purpose: Encode
type.source: Assigned
subclass of: REFLNS CLASS
subclass of: Assigned
subclass of: Encode
subclass of: Single
subclass of: Word

reflns class.d res high
type: Class
pref label: _reflns_class.d_res_high
alias.definition id: _reflns_class_d_res_high
definition.id: _reflns_class.d_res_high
definition.update: 2021-03-03
description.text: Highest resolution for the reflections in this class. This corresponds to the smallest interplanar d value.
enumeration.range: 0.0:
name.category id: reflns_class
name.object id: d_res_high
type.container: Single
type.contents: Real
type.purpose: Number
type.source: Assigned
units.code: angstroms
subclass of: REFLNS CLASS
subclass of: Assigned
subclass of: Number
subclass of: Real
subclass of: Single

reflns class.d res low
type: Class
pref label: _reflns_class.d_res_low
alias.definition id: _reflns_class_d_res_low
definition.id: _reflns_class.d_res_low
definition.update: 2021-03-03
description.text: Lowest resolution for the reflections in this class. This corresponds to the largest interplanar d value.
enumeration.range: 0.0:
name.category id: reflns_class
name.object id: d_res_low
type.container: Single
type.contents: Real
type.purpose: Number
type.source: Assigned
units.code: angstroms
subclass of: REFLNS CLASS
subclass of: Assigned
subclass of: Number
subclass of: Real
subclass of: Single

reflns class.description
type: Class
pref label: _reflns_class.description
alias.definition id: _reflns_class_description
definition.id: _reflns_class.description
definition.update: 2012-11-26
description.text: Description of a reflection class.
description example.case: H0L0 common projection reflections
name.category id: reflns_class
name.object id: description
type.container: Single
type.contents: Text
type.purpose: Describe
type.source: Recorded
subclass of: REFLNS CLASS
subclass of: Describe
subclass of: Recorded
subclass of: Single
subclass of: Text

reflns class.number gt
type: Class
pref label: _reflns_class.number_gt
alias.definition id: ['_reflns_class_number_observed', '_reflns_class_number_gt']
definition.id: _reflns_class.number_gt
definition.update: 2023-01-13
description.text: Count of reflections in this REFLN class (not the DIFFRN_REFLN set) which are significantly intense (see _reflns.threshold_expression). It may include Friedel equivalent reflections (i.e. those which are equivalent under the Laue symmetry but inequivalent under the crystal class), depending on the nature of the structure and the procedures used.
enumeration.range: 0:
name.category id: reflns_class
name.object id: number_gt
type.container: Single
type.contents: Integer
type.purpose: Number
type.source: Recorded
units.code: none
subclass of: REFLNS CLASS
subclass of: Integer
subclass of: Number
subclass of: Recorded
subclass of: Single

reflns class.number total
type: Class
pref label: _reflns_class.number_total
alias.definition id: _reflns_class_number_total
definition.id: _reflns_class.number_total
definition.update: 2023-01-13
description.text: Count of reflections in this REFLN class (not the DIFFRN_REFLN set). It may include Friedel equivalent reflections (those which are equivalent under the Laue symmetry but inequivalent under the crystal class), depending on the nature of the structure and the procedures used.
enumeration.range: 0:
name.category id: reflns_class
name.object id: number_total
type.container: Single
type.contents: Integer
type.purpose: Number
type.source: Recorded
units.code: none
subclass of: REFLNS CLASS
subclass of: Integer
subclass of: Number
subclass of: Recorded
subclass of: Single

reflns class.wR factor all
type: Class
pref label: _reflns_class.wR_factor_all
alias.definition id: _reflns_class_wR_factor_all
definition.id: _reflns_class.wR_factor_all
definition.update: 2012-11-26
description.text: For each reflection class, the weighted residual factors for all reflections included in the refinement. The reflections also satisfy the resolution limits established by _reflns_class.d_res_high and _reflns_class.d_res_low. ( sum w [ Y(meas) - Y(calc) ]^2^ )^1/2^ wR = ( ------------------------------- ) ( sum w Y(meas)^2^ ) Y(meas) = the measured amplitudes specified by _refine_ls.structure_factor_coef Y(calc) = the calculated amplitudes specified by _refine_ls.structure_factor_coef w = the least-squares weights and the sum is taken over the reflections of this class.
enumeration.range: 0.0:
name.category id: reflns_class
name.object id: wR_factor_all
type.container: Single
type.contents: Real
type.purpose: Number
type.source: Derived
units.code: none
subclass of: REFLNS CLASS
subclass of: Derived
subclass of: Number
subclass of: Real
subclass of: Single

reflns scale.group code
type: Class
pref label: _reflns_scale.group_code
alias.definition id: _reflns_scale_group_code
definition.id: _reflns_scale.group_code
definition.update: 2021-11-04
description.text: Code identifying a reflection scale group. These names need not correspond to _diffrn_scale_group.code names.
name.category id: reflns_scale
name.object id: group_code
type.container: Single
type.contents: Word
type.purpose: Encode
type.source: Assigned
subclass of: REFLNS SCALE
subclass of: Assigned
subclass of: Encode
subclass of: Single
subclass of: Word

reflns scale.meas F
type: Class
pref label: _reflns_scale.meas_F
alias.definition id: _reflns_scale_meas_F
definition.id: _reflns_scale.meas_F
definition.update: 2012-11-26
description.text: Structure factor scale for this scale group.
enumeration.range: 0.0:
name.category id: reflns_scale
name.object id: meas_F
type.container: Single
type.contents: Real
type.purpose: Measurand
type.source: Derived
units.code: none
subclass of: REFLNS SCALE
subclass of: Derived
subclass of: Measurand
subclass of: Real
subclass of: Single

reflns scale.meas F squared
type: Class
pref label: _reflns_scale.meas_F_squared
alias.definition id: _reflns_scale_meas_F_squared
definition.id: _reflns_scale.meas_F_squared
definition.update: 2012-11-26
description.text: Structure factor squared scale for this scale group.
enumeration.range: 0.0:
name.category id: reflns_scale
name.object id: meas_F_squared
type.container: Single
type.contents: Real
type.purpose: Measurand
type.source: Derived
units.code: none
subclass of: REFLNS SCALE
subclass of: Derived
subclass of: Measurand
subclass of: Real
subclass of: Single

reflns scale.meas F squared su
type: Class
pref label: _reflns_scale.meas_F_squared_su
definition.id: _reflns_scale.meas_F_squared_su
definition.update: 2023-07-01
description.text: Standard uncertainty of _reflns_scale.meas_F_squared.
name.category id: reflns_scale
name.linked item id: _reflns_scale.meas_F_squared
name.object id: meas_F_squared_su
type.container: Single
type.contents: Real
type.purpose: SU
type.source: Related
units.code: none
subclass of: REFLNS SCALE
subclass of: Real
subclass of: Related
subclass of: SU
subclass of: Single

reflns scale.meas F su
type: Class
pref label: _reflns_scale.meas_F_su
definition.id: _reflns_scale.meas_F_su
definition.update: 2023-07-01
description.text: Standard uncertainty of _reflns_scale.meas_F.
name.category id: reflns_scale
name.linked item id: _reflns_scale.meas_F
name.object id: meas_F_su
type.container: Single
type.contents: Real
type.purpose: SU
type.source: Related
units.code: none
subclass of: REFLNS SCALE
subclass of: Real
subclass of: Related
subclass of: SU
subclass of: Single

reflns scale.meas intensity
type: Class
pref label: _reflns_scale.meas_intensity
alias.definition id: _reflns_scale_meas_intensity
definition.id: _reflns_scale.meas_intensity
definition.update: 2012-11-26
description.text: Net intensity scale for this scale group.
enumeration.range: 0.0:
name.category id: reflns_scale
name.object id: meas_intensity
type.container: Single
type.contents: Real
type.purpose: Measurand
type.source: Derived
units.code: none
subclass of: REFLNS SCALE
subclass of: Derived
subclass of: Measurand
subclass of: Real
subclass of: Single

reflns scale.meas intensity su
type: Class
pref label: _reflns_scale.meas_intensity_su
definition.id: _reflns_scale.meas_intensity_su
definition.update: 2023-07-01
description.text: Standard uncertainty of _reflns_scale.meas_intensity.
name.category id: reflns_scale
name.linked item id: _reflns_scale.meas_intensity
name.object id: meas_intensity_su
type.container: Single
type.contents: Real
type.purpose: SU
type.source: Related
units.code: none
subclass of: REFLNS SCALE
subclass of: Real
subclass of: Related
subclass of: SU
subclass of: Single

reflns shell.Rmerge F all
type: Class
pref label: _reflns_shell.Rmerge_F_all
alias.definition id: _reflns_shell_Rmerge_F_all
definition.id: _reflns_shell.Rmerge_F_all
definition.update: 2012-11-26
description.text: Rmerge(F) for all reflections in a given shell. sum~i~ ( sum~j~ | F~j~ - <F> | ) Rmerge(F) = -------------------------------- sum~i~ ( sum~j~ <F> ) F~j~ = the amplitude of the jth observation of reflection i <F> = the mean of the amplitudes of all observations of reflection i sum~i~ is taken over all reflections sum~j~ is taken over all observations of each reflection.
enumeration.range: 0.0:
name.category id: reflns_shell
name.object id: Rmerge_F_all
type.container: Single
type.contents: Real
type.purpose: Number
type.source: Recorded
units.code: none
subclass of: REFLNS SHELL
subclass of: Number
subclass of: Real
subclass of: Recorded
subclass of: Single

reflns shell.Rmerge F gt
type: Class
pref label: _reflns_shell.Rmerge_F_gt
alias.definition id: ['_reflns_shell_Rmerge_F_obs', '_reflns_shell.Rmerge_F_obs', '_reflns_shell_Rmerge_F_gt']
definition.id: _reflns_shell.Rmerge_F_gt
definition.update: 2012-11-26
description.text: Rmerge(F) for reflections in a shell which are significantly intense (see _reflns.threshold_expression). The residual merge expression is shown in the _reflns_shell.Rmerge_F_all definition.
enumeration.range: 0.0:
name.category id: reflns_shell
name.object id: Rmerge_F_gt
type.container: Single
type.contents: Real
type.purpose: Number
type.source: Recorded
units.code: none
subclass of: REFLNS SHELL
subclass of: Number
subclass of: Real
subclass of: Recorded
subclass of: Single

reflns shell.Rmerge I all
type: Class
pref label: _reflns_shell.Rmerge_I_all
alias.definition id: _reflns_shell_Rmerge_I_all
definition.id: _reflns_shell.Rmerge_I_all
definition.update: 2012-11-26
description.text: Rmerge(I) for all reflections in a given shell. sum~i~ ( sum~j~ | I~j~ - | ) Rmerge(I) = -------------------------------- sum~i~ ( sum~j~ ) I~j~ = the intensity of the jth observation of reflection i = the mean of the intensities of all observations of reflection i sum~i~ is taken over all reflections sum~j~ is taken over all observations of each reflection.
enumeration.range: 0.0:
name.category id: reflns_shell
name.object id: Rmerge_I_all
type.container: Single
type.contents: Real
type.purpose: Number
type.source: Recorded
units.code: none
subclass of: REFLNS SHELL
subclass of: Number
subclass of: Real
subclass of: Recorded
subclass of: Single

reflns shell.Rmerge I gt
type: Class
pref label: _reflns_shell.Rmerge_I_gt
alias.definition id: ['_reflns_shell_Rmerge_I_obs', '_reflns_shell.Rmerge_I_obs', '_reflns_shell_Rmerge_I_gt']
definition.id: _reflns_shell.Rmerge_I_gt
definition.update: 2012-11-26
description.text: Rmerge(I) for reflections in a shell which are significantly intense (see _reflns.threshold_expression). The residual merge expression is shown in the _reflns_shell.Rmerge_I_all definition.
enumeration.range: 0.0:
name.category id: reflns_shell
name.object id: Rmerge_I_gt
type.container: Single
type.contents: Real
type.purpose: Number
type.source: Recorded
units.code: none
subclass of: REFLNS SHELL
subclass of: Number
subclass of: Real
subclass of: Recorded
subclass of: Single

reflns shell.d res high
type: Class
pref label: _reflns_shell.d_res_high
alias.definition id: _reflns_shell_d_res_high
definition.id: _reflns_shell.d_res_high
definition.update: 2021-03-03
description.text: Highest resolution for the reflections in this shell. This corresponds to the smallest interplanar d value.
enumeration.range: 0.0:
name.category id: reflns_shell
name.object id: d_res_high
type.container: Single
type.contents: Real
type.purpose: Number
type.source: Assigned
units.code: angstroms
subclass of: REFLNS SHELL
subclass of: Assigned
subclass of: Number
subclass of: Real
subclass of: Single

reflns shell.d res limits
type: Class
pref label: _reflns_shell.d_res_limits
definition.id: _reflns_shell.d_res_limits
definition.update: 2012-11-26
description.text: Resolution for the reflections in this shell stored as the list of lowest and highest values. This is the category key.
method.expression: With s as reflns_shell _reflns_shell.d_res_limits = [ s.d_res_low, s.d_res_high ]
method.purpose: Evaluation
name.category id: reflns_shell
name.object id: d_res_limits
type.container: List
type.contents: Real
type.dimension: [2]
type.purpose: Number
type.source: Derived
units.code: angstroms
subclass of: REFLNS SHELL
subclass of: Derived
subclass of: List
subclass of: Number
subclass of: Real

reflns shell.d res low
type: Class
pref label: _reflns_shell.d_res_low
alias.definition id: _reflns_shell_d_res_low
definition.id: _reflns_shell.d_res_low
definition.update: 2021-03-03
description.text: Lowest resolution for the reflections in this shell. This corresponds to the largest interplanar d value.
enumeration.range: 0.0:
name.category id: reflns_shell
name.object id: d_res_low
type.container: Single
type.contents: Real
type.purpose: Number
type.source: Assigned
units.code: angstroms
subclass of: REFLNS SHELL
subclass of: Assigned
subclass of: Number
subclass of: Real
subclass of: Single

reflns shell.meanI over suI all
type: Class
pref label: _reflns_shell.meanI_over_suI_all
alias.definition id: ['_reflns_shell_meanI_over_uI_all', '_reflns_shell_meanI_over_sigI_all', '_reflns_shell.meanI_over_sigI_all', '_reflns_shell.meanI_over_uI_all']
definition.id: _reflns_shell.meanI_over_suI_all
definition.update: 2012-11-26
description.text: Ratio of the mean intensity in a shell to the mean standard uncertainty of the intensities in the shell.
enumeration.range: 0.0:
name.category id: reflns_shell
name.object id: meanI_over_suI_all
type.container: Single
type.contents: Real
type.purpose: Number
type.source: Recorded
units.code: none
subclass of: REFLNS SHELL
subclass of: Number
subclass of: Real
subclass of: Recorded
subclass of: Single

reflns shell.meanI over suI gt
type: Class
pref label: _reflns_shell.meanI_over_suI_gt
alias.definition id: ['_reflns_shell_meanI_over_sigI_obs', '_reflns_shell.meanI_over_sigI_obs', '_reflns_shell.meanI_over_sigI_gt', '_reflns_shell_meanI_over_sigI_gt', '_reflns_shell.meanI_over_uI_gt', '_reflns_shell_meanI_over_uI_gt']
definition.id: _reflns_shell.meanI_over_suI_gt
definition.update: 2012-11-26
description.text: Ratio of the mean intensity of significantly intense reflections (see _reflns.threshold_expression) in this shell to the mean standard uncertainty of the intensities in the shell.
enumeration.range: 0.0:
name.category id: reflns_shell
name.object id: meanI_over_suI_gt
type.container: Single
type.contents: Real
type.purpose: Number
type.source: Recorded
units.code: none
subclass of: REFLNS SHELL
subclass of: Number
subclass of: Real
subclass of: Recorded
subclass of: Single

reflns shell.number measured all
type: Class
pref label: _reflns_shell.number_measured_all
alias.definition id: _reflns_shell_number_measured_all
definition.id: _reflns_shell.number_measured_all
definition.update: 2021-03-01
description.text: Total count of reflections measured for this resolution shell.
enumeration.range: 0:
name.category id: reflns_shell
name.object id: number_measured_all
type.container: Single
type.contents: Integer
type.purpose: Number
type.source: Recorded
units.code: none
subclass of: REFLNS SHELL
subclass of: Integer
subclass of: Number
subclass of: Recorded
subclass of: Single

reflns shell.number measured gt
type: Class
pref label: _reflns_shell.number_measured_gt
alias.definition id: ['_reflns_shell_number_measured_obs', '_reflns_shell.number_measured_obs', '_reflns_shell_number_measured_gt']
definition.id: _reflns_shell.number_measured_gt
definition.update: 2021-03-01
description.text: Number of reflections measured for this resolution shell which are significantly intense (see _reflns.threshold_expression).
enumeration.range: 0:
name.category id: reflns_shell
name.object id: number_measured_gt
type.container: Single
type.contents: Integer
type.purpose: Number
type.source: Recorded
units.code: none
subclass of: REFLNS SHELL
subclass of: Integer
subclass of: Number
subclass of: Recorded
subclass of: Single

reflns shell.number possible
type: Class
pref label: _reflns_shell.number_possible
alias.definition id: ['_reflns_shell_number_possible', '_reflns_shell.number_possible_all']
definition.id: _reflns_shell.number_possible
definition.update: 2021-03-01
description.text: Count of symmetry-unique reflections possible in this reflection shell.
enumeration.range: 0:
name.category id: reflns_shell
name.object id: number_possible
type.container: Single
type.contents: Integer
type.purpose: Number
type.source: Recorded
units.code: none
subclass of: REFLNS SHELL
subclass of: Integer
subclass of: Number
subclass of: Recorded
subclass of: Single

reflns shell.number unique all
type: Class
pref label: _reflns_shell.number_unique_all
alias.definition id: _reflns_shell_number_unique_all
definition.id: _reflns_shell.number_unique_all
definition.update: 2021-03-01
description.text: Count of symmetry-unique reflections present in this reflection shell.
enumeration.range: 0:
name.category id: reflns_shell
name.object id: number_unique_all
type.container: Single
type.contents: Integer
type.purpose: Number
type.source: Recorded
units.code: none
subclass of: REFLNS SHELL
subclass of: Integer
subclass of: Number
subclass of: Recorded
subclass of: Single

reflns shell.number unique gt
type: Class
pref label: _reflns_shell.number_unique_gt
alias.definition id: ['_reflns_shell_number_unique_gt', '_reflns_shell_number_unique_obs', '_reflns_shell.number_unique_obs']
definition.id: _reflns_shell.number_unique_gt
definition.update: 2021-03-01
description.text: Number of symmetry-unique reflections present in this reflection shell which are significantly intense (see _reflns.threshold_expression).
enumeration.range: 0:
name.category id: reflns_shell
name.object id: number_unique_gt
type.container: Single
type.contents: Integer
type.purpose: Number
type.source: Recorded
units.code: none
subclass of: REFLNS SHELL
subclass of: Integer
subclass of: Number
subclass of: Recorded
subclass of: Single

reflns shell.percent possible all
type: Class
pref label: _reflns_shell.percent_possible_all
alias.definition id: _reflns_shell_percent_possible_all
definition.id: _reflns_shell.percent_possible_all
definition.update: 2012-11-26
description.text: Percentage of reflections present in this shell over that possible.
enumeration.range: 0.0:100.0
name.category id: reflns_shell
name.object id: percent_possible_all
type.container: Single
type.contents: Real
type.purpose: Number
type.source: Recorded
units.code: none
subclass of: REFLNS SHELL
subclass of: Number
subclass of: Real
subclass of: Recorded
subclass of: Single

reflns shell.percent possible gt
type: Class
pref label: _reflns_shell.percent_possible_gt
alias.definition id: ['_reflns_shell_percent_possible_gt', '_reflns_shell_percent_possible_obs', '_reflns_shell.percent_possible_obs']
definition.id: _reflns_shell.percent_possible_gt
definition.update: 2012-11-26
description.text: Percentage of reflections present in this shell which are significantly intense (see _reflns.threshold_expression), over that possible.
enumeration.range: 0.0:100.0
name.category id: reflns_shell
name.object id: percent_possible_gt
type.container: Single
type.contents: Real
type.purpose: Number
type.source: Recorded
units.code: none
subclass of: REFLNS SHELL
subclass of: Number
subclass of: Real
subclass of: Recorded
subclass of: Single

space group.Bravais type
type: Class
pref label: _space_group.Bravais_type
definition.id: _space_group.Bravais_type
definition.update: 2014-06-12
description.text: The symbol denoting the lattice type (Bravais type) to which the translational subgroup (vector lattice) of the space group belongs. It consists of a lower-case letter indicating the crystal system followed by an upper-case letter indicating the lattice centring. The setting-independent symbol mS replaces the setting-dependent symbols mB and mC, and the setting-independent symbol oS replaces the setting-dependent symbols oA, oB and oC. Ref: International Tables for Crystallography (2002). Volume A, Space-group symmetry, edited by Th. Hahn, 5th ed., p. 15. Dordrecht: Kluwer Academic Publishers.
description example.case: aP
description example.detail: Triclinic (anorthic) primitive lattice.
enumeration set.state: ['aP', 'mP', 'mS', 'oP', 'oS', 'oI', 'oF', 'tP', 'tI', 'hP', 'hR', 'cP', 'cI', 'cF']
name.category id: space_group
name.object id: Bravais_type
type.container: Single
type.contents: Text
type.purpose: State
type.source: Assigned
subclass of: SPACE GROUP
subclass of: Assigned
subclass of: Single
subclass of: State
subclass of: Text

space group.IT coordinate system code
type: Class
pref label: _space_group.IT_coordinate_system_code
definition.id: _space_group.IT_coordinate_system_code
definition.update: 2016-05-13
description.text: A qualifier taken from the enumeration list identifying which setting in International Tables for Crystallography Volume A (2002) (IT) is used. See IT Table 4.3.2.1, Section 2.2.16, Table 2.2.16.1, Section 2.2.16.1 and Fig. 2.2.6.4. This item is not computer-interpretable and cannot be used to define the coordinate system. Ref: International Tables for Crystallography (2002). Volume A, Space-group symmetry, edited by Th. Hahn, 5th ed. Dordrecht: Kluwer Academic Publishers.
enumeration set.detail: ['monoclinic unique axis b, cell choice 1, abc', 'monoclinic unique axis b, cell choice 2, abc', 'monoclinic unique axis b, cell choice 3, abc', 'monoclinic unique axis b, cell choice 1, c-ba', 'monoclinic unique axis b, cell choice 2, c-ba', 'monoclinic unique axis b, cell choice 3, c-ba', 'monoclinic unique axis c, cell choice 1, abc', 'monoclinic unique axis c, cell choice 2, abc', 'monoclinic unique axis c, cell choice 3, abc', 'monoclinic unique axis c, cell choice 1, ba-c', 'monoclinic unique axis c, cell choice 2, ba-c', 'monoclinic unique axis c, cell choice 3, ba-c', 'monoclinic unique axis a, cell choice 1, abc', 'monoclinic unique axis a, cell choice 2, abc', 'monoclinic unique axis a, cell choice 3, abc', 'monoclinic unique axis a, cell choice 1, -acb', 'monoclinic unique axis a, cell choice 2, -acb', 'monoclinic unique axis a, cell choice 3, -acb', 'orthorhombic', 'orthorhombic', 'orthorhombic', 'orthorhombic', 'orthorhombic', 'orthorhombic', 'orthorhombic origin choice 1', 'orthorhombic origin choice 1', 'orthorhombic origin choice 1', 'orthorhombic origin choice 1', 'orthorhombic origin choice 1', 'orthorhombic origin choice 1', 'orthorhombic origin choice 2', 'orthorhombic origin choice 2', 'orthorhombic origin choice 2', 'orthorhombic origin choice 2', 'orthorhombic origin choice 2', 'orthorhombic origin choice 2', 'tetragonal or cubic origin choice 1', 'tetragonal or cubic origin choice 2', 'trigonal using hexagonal axes', 'trigonal using rhombohedral axes']
enumeration set.state: ['b1', 'b2', 'b3', '-b1', '-b2', '-b3', 'c1', 'c2', 'c3', '-c1', '-c2', '-c3', 'a1', 'a2', 'a3', '-a1', '-a2', '-a3', 'abc', 'ba-c', 'cab', '-cba', 'bca', 'a-cb', '1abc', '1ba-c', '1cab', '1-cba', '1bca', '1a-cb', '2abc', '2ba-c', '2cab', '2-cba', '2bca', '2a-cb', '1', '2', 'h', 'r']
name.category id: space_group
name.object id: IT_coordinate_system_code
type.container: Single
type.contents: Text
type.purpose: State
type.source: Assigned
subclass of: SPACE GROUP
subclass of: Assigned
subclass of: Single
subclass of: State
subclass of: Text

space group.IT number
type: Class
pref label: _space_group.IT_number
alias.definition id: ['_space_group_IT_number', '_symmetry.Int_Tables_number', '_symmetry_Int_Tables_number']
definition.id: _space_group.IT_number
definition.update: 2021-03-03
description.text: The number as assigned in International Tables for Crystallography Vol. A, specifying the proper affine class (i.e. the orientation preserving affine class) of space groups (crystallographic space group type) to which the space group belongs. This number defines the space group type but not the coordinate system expressed.
enumeration.range: 1:230
name.category id: space_group
name.object id: IT_number
type.container: Single
type.contents: Integer
type.purpose: Number
type.source: Assigned
units.code: none
subclass of: SPACE GROUP
subclass of: Assigned
subclass of: Integer
subclass of: Number
subclass of: Single

space group.Laue class
type: Class
pref label: _space_group.Laue_class
definition.id: _space_group.Laue_class
definition.update: 2014-06-12
description.text: The Hermann-Mauguin symbol of the geometric crystal class of the point group of the space group where a centre of inversion is added if not already present.
enumeration set.state: ['-1', '2/m', 'mmm', '4/m', '4/mmm', '-3', '-3m', '6/m', '6/mmm', 'm-3', 'm-3m']
name.category id: space_group
name.object id: Laue_class
type.container: Single
type.contents: Text
type.purpose: State
type.source: Assigned
subclass of: SPACE GROUP
subclass of: Assigned
subclass of: Single
subclass of: State
subclass of: Text

space group.Patterson name H-M
type: Class
pref label: _space_group.Patterson_name_H-M
definition.id: _space_group.Patterson_name_H-M
definition.update: 2016-05-13
description.text: The Hermann-Mauguin symbol of the type of that centrosymmetric symmorphic space group to which the Patterson function belongs; see Table 2.2.5.1 in International Tables for Crystallography Volume A (2002). A space separates each symbol referring to different axes. Underscores may replace the spaces, but this use is discouraged. Subscripts should appear without special symbols. Bars should be given as negative signs before the number to which they apply. Ref: International Tables for Crystallography (2002). Volume A, Space-group symmetry, edited by Th. Hahn, 5th ed., Table 2.2.5.1. Dordrecht: Kluwer Academic Publishers.
description example.case: ['P -1', 'P 2/m', 'C 2/m', 'P m m m', 'C m m m', 'I m m m', 'F m m m', 'P 4/m', 'I 4/m', 'P 4/m m m', 'I 4/m m m', 'P -3', 'R -3', 'P -3 m 1', 'R -3 m', 'P -3 1 m', 'P 6/m', 'P 6/m m m', 'P m -3', 'I m -3', 'F m -3', 'P m -3 m', 'I m -3 m', 'F m -3 m']
name.category id: space_group
name.object id: Patterson_name_H_M
type.container: Single
type.contents: Text
type.purpose: Describe
type.source: Assigned
subclass of: SPACE GROUP
subclass of: Assigned
subclass of: Describe
subclass of: Single
subclass of: Text

space group.centring type
type: Class
pref label: _space_group.centring_type
definition.id: _space_group.centring_type
definition.update: 2014-06-12
description.text: Symbol for the lattice centring. This symbol may be dependent on the coordinate system chosen.
enumeration set.detail: ['Primitive no centring', 'A-face centred (0,1/2,1/2)', 'B-face centred (1/2,0,1/2)', 'C-face centred (1/2,1/2,0)', 'All faces centred (0,1/2,1/2), (1/2,0,1/2), (1/2,1/2,0)', 'Body centred (1/2,1/2,1/2)', 'Rhombohedral obverse centred (2/3,1/3,1/3), (1/3,2/3,2/3)', 'Rhombohedral reverse centred (1/3,2/3,1/3), (2/3,1/3,2/3)', 'Hexagonal centred (2/3,1/3,0), (1/3,2/3,0)']
enumeration set.state: ['P', 'A', 'B', 'C', 'F', 'I', 'R', 'Rrev', 'H']
name.category id: space_group
name.object id: centring_type
type.container: Single
type.contents: Text
type.purpose: State
type.source: Assigned
subclass of: SPACE GROUP
subclass of: Assigned
subclass of: Single
subclass of: State
subclass of: Text

space group.crystal system
type: Class
pref label: _space_group.crystal_system
alias.definition id: _space_group_crystal_system
definition.id: _space_group.crystal_system
definition.update: 2016-05-09
description.text: The name of the system of geometric crystal classes of space groups (crystal system) to which the space group belongs. Note that rhombohedral space groups belong to the trigonal system.
enumeration set.state: ['triclinic', 'monoclinic', 'orthorhombic', 'tetragonal', 'trigonal', 'hexagonal', 'cubic']
name.category id: space_group
name.object id: crystal_system
type.container: Single
type.contents: Text
type.purpose: State
type.source: Assigned
subclass of: SPACE GROUP
subclass of: Assigned
subclass of: Single
subclass of: State
subclass of: Text

space group.multiplicity
type: Class
pref label: _space_group.multiplicity
definition.id: _space_group.multiplicity
definition.update: 2021-03-01
description.text: Number of unique symmetry elements in the space group.
enumeration.range: 1:192
method.expression: n = 0 Loop s as space_group_symop n += 1 _space_group.multiplicity = n
method.purpose: Evaluation
name.category id: space_group
name.object id: multiplicity
type.container: Single
type.contents: Integer
type.purpose: Number
type.source: Derived
units.code: none
subclass of: SPACE GROUP
subclass of: Derived
subclass of: Integer
subclass of: Number
subclass of: Single

space group.name H-M alt
type: Class
pref label: _space_group.name_H-M_alt
alias.definition id: _space_group_name_H-M_alt
definition.id: _space_group.name_H-M_alt
definition.update: 2023-01-13
description.text: _space_group.name_H-M_alt allows for any Hermann-Mauguin symbol to be given. The way in which this item is used is determined by the user and in general is not intended to be interpreted by computer. It may, for example, be used to give one of the extended Hermann-Mauguin symbols given in Table 4.3.1 of International Tables for Crystallography Vol. A (1995) or a Hermann-Mauguin symbol for a conventional or unconventional setting. Each component of the space group name is separated by a space or underscore. The use of space is strongly recommended. The underscore is only retained because it was used in earlier archived files. It should not be used in new CIFs. Subscripts should appear without special symbols. Bars should be given as negative signs before the numbers to which they apply. The commonly used Hermann-Mauguin symbol determines the space group type uniquely, but a given space group type may be described by more than one Hermann-Mauguin symbol. The space group type is best described using _space_group.IT_number. The Hermann-Mauguin symbol may contain information on the choice of basis though not on the choice of origin. To define the setting uniquely use _space_group.name_Hall or list the symmetry operations.
description example.case: ['P 1 21/m 1', 'P 2/n 2/n 2/n (origin at -1)', 'R -3 2/m']
description example.detail: ['Space group No. 10.', 'Space group No. 48 origin 2.', 'Space group No. 166 rhomb.']
name.category id: space_group
name.object id: name_H_M_alt
type.container: Single
type.contents: Text
type.purpose: Encode
type.source: Recorded
subclass of: SPACE GROUP
subclass of: Encode
subclass of: Recorded
subclass of: Single
subclass of: Text

space group.name H-M alt description
type: Class
pref label: _space_group.name_H-M_alt_description
definition.id: _space_group.name_H-M_alt_description
definition.update: 2016-05-13
description.text: A free-text description of the code appearing in _space_group.name_H-M_alt.
name.category id: space_group
name.object id: name_H_M_alt_description
type.container: Single
type.contents: Text
type.purpose: Describe
type.source: Recorded
subclass of: SPACE GROUP
subclass of: Describe
subclass of: Recorded
subclass of: Single
subclass of: Text

space group.name H-M full
type: Class
pref label: _space_group.name_H-M_full
alias.definition id: ['_symmetry.space_group_name_H-M', '_symmetry_space_group_name_H-M']
definition.id: _space_group.name_H-M_full
definition.update: 2023-01-13
description.text: The full international Hermann-Mauguin space-group symbol as defined in Section 2.2.3 and given as the second item of the second line of each of the space-group tables of Part 7 of International Tables for Crystallography Volume A (2002). Each component of the space-group name is separated by a space or an underscore character. The use of a space is strongly recommended. The underscore is only retained because it was used in old CIFs. It should not be used in new CIFs. Subscripts should appear without special symbols. Bars should be given as negative signs before the numbers to which they apply. The commonly used Hermann-Mauguin symbol determines the space-group type uniquely, but a given space-group type may be described by more than one Hermann-Mauguin symbol. The space-group type is best described using _space_group.IT_number or _space_group.name_Schoenflies. The full international Hermann-Mauguin symbol contains information about the choice of basis for monoclinic and orthorhombic space groups, but does not give information about the choice of origin. To define the setting uniquely use _space_group.name_Hall, or list the symmetry operations or generators. Ref: International Tables for Crystallography (2002). Volume A, Space-group symmetry, edited by Th. Hahn, 5th ed. Dordrecht: Kluwer Academic Publishers.
description example.case: P 21/n 21/m 21/a
description example.detail: Full symbol for Pnma.
name.category id: space_group
name.object id: name_H_M_full
type.container: Single
type.contents: Text
type.purpose: Describe
type.source: Assigned
subclass of: SPACE GROUP
subclass of: Assigned
subclass of: Describe
subclass of: Single
subclass of: Text

space group.name H-M ref
type: Class
pref label: _space_group.name_H-M_ref
definition.id: _space_group.name_H-M_ref
definition.update: 2021-10-21
description.text: The short international Hermann-Mauguin space-group symbol as defined in Section 2.2.3 and given as the first item of each space-group table in Part 7 of International Tables for Crystallography Volume A (2002). Each component of the space-group name is separated by a space character. Subscripts appear without special symbols. Bars are given as negative signs before the numbers to which they apply. The short international Hermann-Mauguin symbol determines the space-group type uniquely. However, the space-group type is better described using _space_group.IT_number or _space_group.name_Schoenflies. The short international Hermann-Mauguin symbol contains no information on the choice of basis or origin. To define the setting uniquely use _space_group.name_Hall, or list the symmetry operations or generators. _space_group.name_H-M_alt may be used to give the Hermann-Mauguin symbol corresponding to the setting used. In the enumeration list, each possible value is identified by space-group number and Schoenflies symbol. Ref: International Tables for Crystallography (2002). Volume A, Space-group symmetry, edited by Th. Hahn, 5th ed. Dordrecht: Kluwer Academic Publishers.
enumeration set.detail: [' 1 C1.1', ' 2 Ci.1', ' 3 C2.1', ' 4 C2.2', ' 5 C2.3', ' 6 Cs.1', ' 7 Cs.2', ' 8 Cs.3', ' 9 Cs.4', ' 10 C2h.1', ' 11 C2h.2', ' 12 C2h.3', ' 13 C2h.4', ' 14 C2h.5', ' 15 C2h.6', ' 16 D2.1', ' 17 D2.2', ' 18 D2.3', ' 19 D2.4', ' 20 D2.5', ' 21 D2.6', ' 22 D2.7', ' 23 D2.8', ' 24 D2.9', ' 25 C2v.1', ' 26 C2v.2', ' 27 C2v.3', ' 28 C2v.4', ' 29 C2v.5', ' 30 C2v.6', ' 31 C2v.7', ' 32 C2v.8', ' 33 C2v.9', ' 34 C2v.10', ' 35 C2v.11', ' 36 C2v.12', ' 37 C2v.13', ' 38 C2v.14', ' 39 C2v.15', ' 40 C2v.16', ' 41 C2v.17', ' 42 C2v.18', ' 43 C2v.19', ' 44 C2v.20', ' 45 C2v.21', ' 46 C2v.22', ' 47 D2h.1', ' 48 D2h.2', ' 49 D2h.3', ' 50 D2h.4', ' 51 D2h.5', ' 52 D2h.6', ' 53 D2h.7', ' 54 D2h.8', ' 55 D2h.9', ' 56 D2h.10', ' 57 D2h.11', ' 58 D2h.12', ' 59 D2h.13', ' 60 D2h.14', ' 61 D2h.15', ' 62 D2h.16', ' 63 D2h.17', ' 64 D2h.18', ' 65 D2h.19', ' 66 D2h.20', ' 67 D2h.21', ' 68 D2h.22', ' 69 D2h.23', ' 70 D2h.24', ' 71 D2h.25', ' 72 D2h.26', ' 73 D2h.27', ' 74 D2h.28', ' 75 C4.1', ' 76 C4.2', ' 77 C4.3', ' 78 C4.4', ' 79 C4.5', ' 80 C4.6', ' 81 S4.1', ' 82 S4.2', ' 83 C4h.1', ' 84 C4h.2', ' 85 C4h.3', ' 86 C4h.4', ' 87 C4h.5', ' 88 C4h.6', ' 89 D4.1', ' 90 D4.2', ' 91 D4.3', ' 92 D4.4', ' 93 D4.5', ' 94 D4.6', ' 95 D4.7', ' 96 D4.8', ' 97 D4.9', ' 98 D4.10', ' 99 C4v.1', '100 C4v.2', '101 C4v.3', '102 C4v.4', '103 C4v.5', '104 C4v.6', '105 C4v.7', '106 C4v.8', '107 C4v.9', '108 C4v.10', '109 C4v.11', '110 C4v.12', '111 D2d.1', '112 D2d.2', '113 D2d.3', '114 D2d.4', '115 D2d.5', '116 D2d.6', '117 D2d.7', '118 D2d.8', '119 D2d.9', '120 D2d.10', '121 D2d.11', '122 D2d.12', '123 D4h.1', '124 D4h.2', '125 D4h.3', '126 D4h.4', '127 D4h.5', '128 D4h.6', '129 D4h.7', '130 D4h.8', '131 D4h.9', '132 D4h.10', '133 D4h.11', '134 D4h.12', '135 D4h.13', '136 D4h.14', '137 D4h.15', '138 D4h.16', '139 D4h.17', '140 D4h.18', '141 D4h.19', '142 D4h.20', '143 C3.1', '144 C3.2', '145 C3.3', '146 C3.4', '147 C3i.1', '148 C3i.2', '149 D3.1', '150 D3.2', '151 D3.3', '152 D3.4', '153 D3.5', '154 D3.6', '1…
enumeration set.state: ['P 1', 'P -1', 'P 2', 'P 21', 'C 2', 'P m', 'P c', 'C m', 'C c', 'P 2/m', 'P 21/m', 'C 2/m', 'P 2/c', 'P 21/c', 'C 2/c', 'P 2 2 2', 'P 2 2 21', 'P 21 21 2', 'P 21 21 21', 'C 2 2 21', 'C 2 2 2', 'F 2 2 2', 'I 2 2 2', 'I 21 21 21', 'P m m 2', 'P m c 21', 'P c c 2', 'P m a 2', 'P c a 21', 'P n c 2', 'P m n 21', 'P b a 2', 'P n a 21', 'P n n 2', 'C m m 2', 'C m c 21', 'C c c 2', 'A m m 2', 'A e m 2', 'A m a 2', 'A e a 2', 'F m m 2', 'F d d 2', 'I m m 2', 'I b a 2', 'I m a 2', 'P m m m', 'P n n n', 'P c c m', 'P b a n', 'P m m a', 'P n n a', 'P m n a', 'P c c a', 'P b a m', 'P c c n', 'P b c m', 'P n n m', 'P m m n', 'P b c n', 'P b c a', 'P n m a', 'C m c m', 'C m c e', 'C m m m', 'C c c m', 'C m m e', 'C c c e', 'F m m m', 'F d d d', 'I m m m', 'I b a m', 'I b c a', 'I m m a', 'P 4', 'P 41', 'P 42', 'P 43', 'I 4', 'I 41', 'P -4', 'I -4', 'P 4/m', 'P 42/m', 'P 4/n', 'P 42/n', 'I 4/m', 'I 41/a', 'P 4 2 2', 'P 4 21 2', 'P 41 2 2', 'P 41 21 2', 'P 42 2 2', 'P 42 21 2', 'P 43 2 2', 'P 43 21 2', 'I 4 2 2', 'I 41 2 2', 'P 4 m m', 'P 4 b m', 'P 42 c m', 'P 42 n m', 'P 4 c c', 'P 4 n c', 'P 42 m c', 'P 42 b c', 'I 4 m m', 'I 4 c m', 'I 41 m d', 'I 41 c d', 'P -4 2 m', 'P -4 2 c', 'P -4 21 m', 'P -4 21 c', 'P -4 m 2', 'P -4 c 2', 'P -4 b 2', 'P -4 n 2', 'I -4 m 2', 'I -4 c 2', 'I -4 2 m', 'I -4 2 d', 'P 4/m m m', 'P 4/m c c', 'P 4/n b m', 'P 4/n n c', 'P 4/m b m', 'P 4/m n c', 'P 4/n m m', 'P 4/n c c', 'P 42/m m c', 'P 42/m c m', 'P 42/n b c', 'P 42/n n m', 'P 42/m b c', 'P 42/m n m', 'P 42/n m c', 'P 42/n c m', 'I 4/m m m', 'I 4/m c m', 'I 41/a m d', 'I 41/a c d', 'P 3', 'P 31', 'P 32', 'R 3', 'P -3', 'R -3', 'P 3 1 2', 'P 3 2 1', 'P 31 1 2', 'P 31 2 1', 'P 32 1 2', 'P 32 2 1', 'R 3 2', 'P 3 m 1', 'P 3 1 m', 'P 3 c 1', 'P 3 1 c', 'R 3 m', 'R 3 c', 'P -3 1 m', 'P -3 1 c', 'P -3 m 1', 'P -3 c 1', 'R -3 m', 'R -3 c', 'P 6', 'P 61', 'P 65', 'P 62', 'P 64', 'P 63', 'P -6', 'P 6/m ', 'P 63/m', 'P 6 2 2', 'P 61 2 2', 'P 65 2 2', 'P 62 2 2', 'P 64 2 2', 'P 63 2 2', 'P 6 m m', 'P 6 c c…
name.category id: space_group
name.object id: name_H_M_ref
type.container: Single
type.contents: Text
type.purpose: State
type.source: Assigned
subclass of: SPACE GROUP
subclass of: Assigned
subclass of: Single
subclass of: State
subclass of: Text

space group.name Hall
type: Class
pref label: _space_group.name_Hall
alias.definition id: ['_space_group_name_Hall', '_symmetry_space_group_name_Hall', '_symmetry.space_group_name_Hall']
definition.id: _space_group.name_Hall
definition.update: 2021-03-03
description.text: Space group symbol defined by Hall. Each component of the space group name is separated by a space or an underscore. The use of space is strongly recommended because it specifies the coordinate system. The underscore in the name is only retained because it was used in earlier archived files. It should not be used in new CIFs. Ref: Hall, S. R. (1981). Acta Cryst. A37, 517-525 [See also International Tables for Crystallography, Vol. B (1993) 1.4 Appendix B]
description example.case: ['P 2ac 2n', '-R 3 2"', 'P 61 2 2 (0 0 -1)']
name.category id: space_group
name.object id: name_Hall
type.container: Single
type.contents: Text
type.purpose: Encode
type.source: Recorded
subclass of: SPACE GROUP
subclass of: Encode
subclass of: Recorded
subclass of: Single
subclass of: Text

space group.name Schoenflies
type: Class
pref label: _space_group.name_Schoenflies
definition.id: _space_group.name_Schoenflies
definition.update: 2023-02-06
description.text: The Schoenflies symbol as listed in International Tables for Crystallography Volume A denoting the proper affine class (i.e. orientation-preserving affine class) of space groups (space-group type) to which the space group belongs. This symbol defines the space-group type independently of the coordinate system in which the space group is expressed. The symbol is given with a period, '.', separating the Schoenflies point group and the superscript. Ref: International Tables for Crystallography (2002). Volume A, Space-group symmetry, edited by Th. Hahn, 5th ed. Dordrecht: Kluwer Academic Publishers.
description example.case: C2h.5
description example.detail: Schoenflies symbol for space group No. 14.
enumeration set.state: ['C1.1', 'Ci.1', 'C2.1', 'C2.2', 'C2.3', 'Cs.1', 'Cs.2', 'Cs.3', 'Cs.4', 'C2h.1', 'C2h.2', 'C2h.3', 'C2h.4', 'C2h.5', 'C2h.6', 'D2.1', 'D2.2', 'D2.3', 'D2.4', 'D2.5', 'D2.6', 'D2.7', 'D2.8', 'D2.9', 'C2v.1', 'C2v.2', 'C2v.3', 'C2v.4', 'C2v.5', 'C2v.6', 'C2v.7', 'C2v.8', 'C2v.9', 'C2v.10', 'C2v.11', 'C2v.12', 'C2v.13', 'C2v.14', 'C2v.15', 'C2v.16', 'C2v.17', 'C2v.18', 'C2v.19', 'C2v.20', 'C2v.21', 'C2v.22', 'D2h.1', 'D2h.2', 'D2h.3', 'D2h.4', 'D2h.5', 'D2h.6', 'D2h.7', 'D2h.8', 'D2h.9', 'D2h.10', 'D2h.11', 'D2h.12', 'D2h.13', 'D2h.14', 'D2h.15', 'D2h.16', 'D2h.17', 'D2h.18', 'D2h.19', 'D2h.20', 'D2h.21', 'D2h.22', 'D2h.23', 'D2h.24', 'D2h.25', 'D2h.26', 'D2h.27', 'D2h.28', 'C4.1', 'C4.2', 'C4.3', 'C4.4', 'C4.5', 'C4.6', 'S4.1', 'S4.2', 'C4h.1', 'C4h.2', 'C4h.3', 'C4h.4', 'C4h.5', 'C4h.6', 'D4.1', 'D4.2', 'D4.3', 'D4.4', 'D4.5', 'D4.6', 'D4.7', 'D4.8', 'D4.9', 'D4.10', 'C4v.1', 'C4v.2', 'C4v.3', 'C4v.4', 'C4v.5', 'C4v.6', 'C4v.7', 'C4v.8', 'C4v.9', 'C4v.10', 'C4v.11', 'C4v.12', 'D2d.1', 'D2d.2', 'D2d.3', 'D2d.4', 'D2d.5', 'D2d.6', 'D2d.7', 'D2d.8', 'D2d.9', 'D2d.10', 'D2d.11', 'D2d.12', 'D4h.1', 'D4h.2', 'D4h.3', 'D4h.4', 'D4h.5', 'D4h.6', 'D4h.7', 'D4h.8', 'D4h.9', 'D4h.10', 'D4h.11', 'D4h.12', 'D4h.13', 'D4h.14', 'D4h.15', 'D4h.16', 'D4h.17', 'D4h.18', 'D4h.19', 'D4h.20', 'C3.1', 'C3.2', 'C3.3', 'C3.4', 'C3i.1', 'C3i.2', 'D3.1', 'D3.2', 'D3.3', 'D3.4', 'D3.5', 'D3.6', 'D3.7', 'C3v.1', 'C3v.2', 'C3v.3', 'C3v.4', 'C3v.5', 'C3v.6', 'D3d.1', 'D3d.2', 'D3d.3', 'D3d.4', 'D3d.5', 'D3d.6', 'C6.1', 'C6.2', 'C6.3', 'C6.4', 'C6.5', 'C6.6', 'C3h.1', 'C6h.1', 'C6h.2', 'D6.1', 'D6.2', 'D6.3', 'D6.4', 'D6.5', 'D6.6', 'C6v.1', 'C6v.2', 'C6v.3', 'C6v.4', 'D3h.1', 'D3h.2', 'D3h.3', 'D3h.4', 'D6h.1', 'D6h.2', 'D6h.3', 'D6h.4', 'T.1', 'T.2', 'T.3', 'T.4', 'T.5', 'Th.1', 'Th.2', 'Th.3', 'Th.4', 'Th.5', 'Th.6', 'Th.7', 'O.1', 'O.2', 'O.3', 'O.4', 'O.5', 'O.6', 'O.7', 'O.8', 'Td.1', 'Td.2', 'Td.3', 'Td.4', 'Td.5', 'Td.6', 'Oh.1', 'Oh.2', 'Oh.3', 'Oh.4', 'Oh.5', 'Oh.6', 'Oh.7', 'Oh.8', 'Oh…
name.category id: space_group
name.object id: name_Schoenflies
type.container: Single
type.contents: Word
type.purpose: State
type.source: Assigned
subclass of: SPACE GROUP
subclass of: Assigned
subclass of: Single
subclass of: State
subclass of: Word

space group.point group H-M
type: Class
pref label: _space_group.point_group_H-M
definition.id: _space_group.point_group_H-M
definition.update: 2016-05-13
description.text: The Hermann-Mauguin symbol denoting the geometric crystal class of space groups to which the space group belongs, and the geometric crystal class of point groups to which the point group of the space group belongs.
description example.case: ['-4', '4/m']
name.category id: space_group
name.object id: point_group_H_M
type.container: Single
type.contents: Text
type.purpose: Describe
type.source: Assigned
subclass of: SPACE GROUP
subclass of: Assigned
subclass of: Describe
subclass of: Single
subclass of: Text

space group Wyckoff.coords xyz
type: Class
pref label: _space_group_Wyckoff.coords_xyz
definition.id: _space_group_Wyckoff.coords_xyz
definition.update: 2014-06-12
description.text: Coordinates of one site of a Wyckoff position expressed in terms of its fractional coordinates (x,y,z) in the unit cell. To generate the coordinates of all sites of this Wyckoff position, it is necessary to multiply these coordinates by the symmetry operations stored in _space_group_symop.operation_xyz.
description example.case: x,1/2,0
description example.detail: Coordinates of Wyckoff site with 2.. symmetry.
name.category id: space_group_Wyckoff
name.object id: coords_xyz
type.container: Single
type.contents: Code
type.purpose: Encode
type.source: Assigned
subclass of: SPACE GROUP WYCKOFF
subclass of: Assigned
subclass of: Code
subclass of: Encode
subclass of: Single

space group Wyckoff.id
type: Class
pref label: _space_group_Wyckoff.id
definition.id: _space_group_Wyckoff.id
definition.update: 2023-09-12
description.text: An arbitrary code that is unique to a particular Wyckoff position.
name.category id: space_group_Wyckoff
name.object id: id
type.container: Single
type.contents: Word
type.purpose: Key
type.source: Assigned
subclass of: SPACE GROUP WYCKOFF
subclass of: Assigned
subclass of: Key
subclass of: Single
subclass of: Word

space group Wyckoff.letter
type: Class
pref label: _space_group_Wyckoff.letter
definition.id: _space_group_Wyckoff.letter
definition.update: 2023-06-14
description.text: The Wyckoff letter associated with this position, as given in International Tables for Crystallography Volume A. The enumeration values '\a' and α are equivalent, and correspond to the Greek letter 'alpha' used in International Tables. Ref: International Tables for Crystallography (2002). Volume A, Space-group symmetry, edited by Th. Hahn, 5th ed. Dordrecht: Kluwer Academic Publishers.
enumeration set.state: ['a', 'b', 'c', 'd', 'e', 'f', 'g', 'h', 'i', 'j', 'k', 'l', 'm', 'n', 'o', 'p', 'q', 'r', 's', 't', 'u', 'v', 'w', 'x', 'y', 'z', '\\a', 'α']
name.category id: space_group_Wyckoff
name.object id: letter
type.container: Single
type.contents: Text
type.purpose: State
type.source: Assigned
subclass of: SPACE GROUP WYCKOFF
subclass of: Assigned
subclass of: Single
subclass of: State
subclass of: Text

space group Wyckoff.multiplicity
type: Class
pref label: _space_group_Wyckoff.multiplicity
definition.id: _space_group_Wyckoff.multiplicity
definition.update: 2021-08-19
description.text: The multiplicity of this Wyckoff position as given in International Tables Volume A. It is the number of equivalent sites per conventional unit cell. Ref: International Tables for Crystallography (2002). Volume A, Space-group symmetry, edited by Th. Hahn, 5th ed. Dordrecht: Kluwer Academic Publishers.
enumeration.range: 1:192
name.category id: space_group_Wyckoff
name.object id: multiplicity
type.container: Single
type.contents: Integer
type.purpose: Number
type.source: Assigned
units.code: none
subclass of: SPACE GROUP WYCKOFF
subclass of: Assigned
subclass of: Integer
subclass of: Number
subclass of: Single

space group Wyckoff.site symmetry
type: Class
pref label: _space_group_Wyckoff.site_symmetry
definition.id: _space_group_Wyckoff.site_symmetry
definition.update: 2014-06-12
description.text: The subgroup of the space group that leaves the point fixed. It is isomorphic to a subgroup of the point group of the space group. The site-symmetry symbol indicates the symmetry in the symmetry direction determined by the Hermann-Mauguin symbol of the space group (see International Tables for Crystallography Volume A, Section 2.2.12). Ref: International Tables for Crystallography (2002). Volume A, Space-group symmetry, edited by Th. Hahn, 5th ed. Dordrecht: Kluwer Academic Publishers.
description example.case: ['2.22', '42.2', '2..']
description example.detail: ['\n Position 2b in space group No. 94, P 42 21 2.', '\n Position 6b in space group No. 222, P n -3 n.', '\n Site symmetry for the Wyckoff position 96f in space group\n No. 228, F d -3 c. The site-symmetry group is isomorphic to\n the point group 2 with the twofold axis along one of the {100}\n directions.']
name.category id: space_group_Wyckoff
name.object id: site_symmetry
type.container: Single
type.contents: Code
type.purpose: Encode
type.source: Assigned
subclass of: SPACE GROUP WYCKOFF
subclass of: Assigned
subclass of: Code
subclass of: Encode
subclass of: Single

space group generator.key
type: Class
pref label: _space_group_generator.key
definition.id: _space_group_generator.key
definition.update: 2023-02-03
description.text: Arbitrary identifier for each entry in the _space_group_generator.xyz list.
name.category id: space_group_generator
name.object id: key
type.container: Single
type.contents: Word
type.purpose: Key
type.source: Assigned
subclass of: SPACE GROUP GENERATOR
subclass of: Assigned
subclass of: Key
subclass of: Single
subclass of: Word

space group generator.xyz
type: Class
pref label: _space_group_generator.xyz
definition.id: _space_group_generator.xyz
definition.update: 2016-05-10
description.text: A parsable string giving one of the symmetry generators of the space group in algebraic form. If W is a matrix representation of the rotational part of the generator defined by the positions and signs of x, y and z, and w is a column of translations defined by the fractions, an equivalent position X' is generated from a given position X by X' = WX + w. (Note: X is used to represent the bold italic x in International Tables for Crystallography Volume A, Section 5.) When a list of symmetry generators is given, it is assumed that the complete list of symmetry operations of the space group (including the identity operation) can be generated through repeated multiplication of the generators, that is, (W3, w3) is an operation of the space group if (W2,w2) and (W1,w1) [where (W1,w1) is applied first] are either operations or generators and: W3 = W2 x W1 w3 = W2 x w1 + w2. Ref: International Tables for Crystallography (2002). Volume A, Space-group symmetry, edited by Th. Hahn, 5th ed. Dordrecht: Kluwer Academic Publishers.
description example.case: x,1/2-y,1/2+z
description example.detail: C glide reflection through the plane (x,1/4,z) chosen as one of the generators of the space group.
name.category id: space_group_generator
name.object id: xyz
type.container: Single
type.contents: Code
type.purpose: Encode
type.source: Assigned
subclass of: SPACE GROUP GENERATOR
subclass of: Assigned
subclass of: Code
subclass of: Encode
subclass of: Single

space group symop.R
type: Class
pref label: _space_group_symop.R
definition.id: _space_group_symop.R
definition.update: 2021-07-07
description.text: A matrix containing the symmetry rotation operations of a space group | r11 r12 r13 | R = | r21 r22 r23 | | r31 r32 r33 |
method.expression: sm = _space_group_symop.Seitz_matrix _space_group_symop.R = [[sm[0,0],sm[0,1],sm[0,2]], [sm[1,0],sm[1,1],sm[1,2]], [sm[2,0],sm[2,1],sm[2,2]]]
method.purpose: Evaluation
name.category id: space_group_symop
name.object id: R
type.container: Matrix
type.contents: Real
type.dimension: [3,3]
type.purpose: Number
type.source: Derived
units.code: none
subclass of: SPACE GROUP SYMOP
subclass of: Derived
subclass of: Matrix
subclass of: Number
subclass of: Real

space group symop.RT
type: Class
pref label: _space_group_symop.RT
definition.id: _space_group_symop.RT
definition.update: 2021-03-03
description.text: The TRANSPOSE of the symmetry rotation matrix representing the point group operations of the space group | r11 r21 r31 | RT = | r12 r22 r32 | | r13 r23 r33 |
method.expression: _space_group_symop.RT = Transpose (_space_group_symop.R)
method.purpose: Evaluation
name.category id: space_group_symop
name.object id: RT
type.container: Matrix
type.contents: Real
type.dimension: [3,3]
type.purpose: Number
type.source: Derived
units.code: none
subclass of: SPACE GROUP SYMOP
subclass of: Derived
subclass of: Matrix
subclass of: Number
subclass of: Real

space group symop.Seitz matrix
type: Class
pref label: _space_group_symop.Seitz_matrix
definition.id: _space_group_symop.Seitz_matrix
definition.update: 2021-03-01
description.text: A matrix containing the symmetry operations of a space group in 4x4 Seitz format. | r11 r12 r13 t1 | | R T | | r21 r22 r23 t2 | | 0 1 | | r31 r32 r33 t3 | | 0 0 0 1 |
method.expression: _space_group_symop.Seitz_matrix = SeitzFromJones (_space_group_symop.operation_xyz)
method.purpose: Evaluation
name.category id: space_group_symop
name.object id: Seitz_matrix
type.container: Matrix
type.contents: Real
type.dimension: [4,4]
type.purpose: Number
type.source: Derived
units.code: none
subclass of: SPACE GROUP SYMOP
subclass of: Derived
subclass of: Matrix
subclass of: Number
subclass of: Real

space group symop.T
type: Class
pref label: _space_group_symop.T
definition.id: _space_group_symop.T
definition.update: 2021-03-01
description.text: A vector containing the symmetry translation operations of a space group.
method.expression: sm = _space_group_symop.Seitz_matrix _space_group_symop.T = [sm[0,3],sm[1,3],sm[2,3]]
method.purpose: Evaluation
name.category id: space_group_symop
name.object id: T
type.container: Matrix
type.contents: Real
type.dimension: [3]
type.purpose: Number
type.source: Derived
units.code: none
subclass of: SPACE GROUP SYMOP
subclass of: Derived
subclass of: Matrix
subclass of: Number
subclass of: Real

space group symop.id
type: Class
pref label: _space_group_symop.id
alias.definition id: ['_space_group_symop_id', '_symmetry_equiv.pos_site_id', '_symmetry_equiv_pos_site_id']
definition.id: _space_group_symop.id
definition.update: 2021-11-15
description.text: Index identifying each entry in the _space_group_symop.operation_xyz list. It is normally the sequence number of the entry in that list, and should be identified with the code 'n' in the geometry symmetry codes of the form 'n_pqr'. The identity operation (i.e. _space_group_symop.operation_xyz set to 'x,y,z') should be set to 1.
enumeration.range: 1:192
method.expression: _space_group_symop.id = Current_row(space_group_symop.id) + 1
method.purpose: Evaluation
name.category id: space_group_symop
name.object id: id
type.container: Single
type.contents: Integer
type.purpose: Number
type.source: Assigned
units.code: none
subclass of: SPACE GROUP SYMOP
subclass of: Assigned
subclass of: Integer
subclass of: Number
subclass of: Single

space group symop.operation description
type: Class
pref label: _space_group_symop.operation_description
definition.id: _space_group_symop.operation_description
definition.update: 2016-05-13
description.text: An optional text description of a particular symmetry operation of the space group.
name.category id: space_group_symop
name.object id: operation_description
type.container: Single
type.contents: Text
type.purpose: Describe
type.source: Recorded
subclass of: SPACE GROUP SYMOP
subclass of: Describe
subclass of: Recorded
subclass of: Single
subclass of: Text

space group symop.operation xyz
type: Class
pref label: _space_group_symop.operation_xyz
alias.definition id: ['_space_group_symop_operation_xyz', '_symmetry_equiv.pos_as_xyz', '_symmetry_equiv_pos_as_xyz']
definition.id: _space_group_symop.operation_xyz
definition.update: 2016-05-13
description.text: A parsable string giving one of the symmetry operations of the space group in algebraic form. If W is a matrix representation of the rotational part of the symmetry operation defined by the positions and signs of x, y and z, and w is a column of translations defined by fractions, an equivalent position X' is generated from a given position X by the equation X' = WX + w (Note: X is used to represent bold_italics_x in International Tables for Crystallography Vol. A, Part 5) When a list of symmetry operations is given, it must contain a complete set of coordinate representatives which generates all the operations of the space group by the addition of all primitive translations of the space group. Such representatives are to be found as the coordinates of the general-equivalent position in International Tables for Crystallography Vol. A (2002), to which it is necessary to add any centring translations shown above the general-equivalent position. That is to say, it is necessary to list explicitly all the symmetry operations required to generate all the atoms in the unit cell defined by the setting used.
description example.case: x,1/2-y,1/2+z
description example.detail: Glide reflection through the plane (x,1/4,z) with glide vector (1/2)c.
name.category id: space_group_symop
name.object id: operation_xyz
type.container: Single
type.contents: Text
type.purpose: Encode
type.source: Recorded
subclass of: SPACE GROUP SYMOP
subclass of: Encode
subclass of: Recorded
subclass of: Single
subclass of: Text

symmetry.cell setting
type: Class
pref label: _symmetry.cell_setting
alias.definition id: _symmetry_cell_setting
definition.id: _symmetry.cell_setting
definition.update: 2021-08-18
definition replaced.by: _space_group.crystal_system
definition replaced.id: 1
description.text: This data item should not be used and is DEPRECATED as it is ambiguous. The original definition is as follows: The cell settings for this space-group symmetry.
enumeration set.state: ['triclinic', 'monoclinic', 'orthorhombic', 'tetragonal', 'rhombohedral', 'trigonal', 'hexagonal', 'cubic']
name.category id: space_group
name.object id: deprecated_setting
type.container: Single
type.contents: Text
type.purpose: Describe
type.source: Assigned
subclass of: SPACE GROUP
subclass of: Assigned
subclass of: Describe
subclass of: Single
subclass of: Text

valence param.B
type: Class
pref label: _valence_param.B
alias.definition id: _valence_param_B
definition.id: _valence_param.B
definition.update: 2012-12-13
description.text: The bond valence parameter B used in the expression s = exp[(Ro - R)/B] where s is the valence of bond length R.
enumeration.range: 0.1:
name.category id: valence_param
name.object id: B
type.container: Single
type.contents: Real
type.purpose: Number
type.source: Assigned
units.code: angstroms
subclass of: VALENCE PARAM
subclass of: Assigned
subclass of: Number
subclass of: Real
subclass of: Single

valence param.Ro
type: Class
pref label: _valence_param.Ro
alias.definition id: _valence_param_Ro
definition.id: _valence_param.Ro
definition.update: 2012-12-13
description.text: The bond valence parameter Ro used in the expression s = exp[(Ro - R)/B] where s is the valence of bond length R.
enumeration.range: 1.0:
name.category id: valence_param
name.object id: Ro
type.container: Single
type.contents: Real
type.purpose: Number
type.source: Assigned
units.code: angstroms
subclass of: VALENCE PARAM
subclass of: Assigned
subclass of: Number
subclass of: Real
subclass of: Single

valence param.atom 1
type: Class
pref label: _valence_param.atom_1
alias.definition id: _valence_param_atom_1
definition.id: _valence_param.atom_1
definition.update: 2021-10-27
description.text: Atom type symbol for atom 1 forming a bond whose valence parameters are given in this category.
name.category id: valence_param
name.linked item id: _atom_type.symbol
name.object id: atom_1
type.container: Single
type.contents: Word
type.purpose: Link
type.source: Assigned
subclass of: VALENCE PARAM
subclass of: Assigned
subclass of: Link
subclass of: Single
subclass of: Word

valence param.atom 1 valence
type: Class
pref label: _valence_param.atom_1_valence
alias.definition id: _valence_param_atom_1_valence
definition.id: _valence_param.atom_1_valence
definition.update: 2021-03-01
description.text: The formal charge of the atom 1 whose bond valence parameters are given in this category.
enumeration.range: 0.0:
name.category id: valence_param
name.object id: atom_1_valence
type.container: Single
type.contents: Real
type.purpose: Number
type.source: Derived
units.code: none
subclass of: VALENCE PARAM
subclass of: Derived
subclass of: Number
subclass of: Real
subclass of: Single

valence param.atom 2
type: Class
pref label: _valence_param.atom_2
alias.definition id: _valence_param_atom_2
definition.id: _valence_param.atom_2
definition.update: 2021-10-27
description.text: Atom type symbol for atom 2 forming a bond whose valence parameters are given in this category.
name.category id: valence_param
name.linked item id: _atom_type.symbol
name.object id: atom_2
type.container: Single
type.contents: Word
type.purpose: Link
type.source: Assigned
subclass of: VALENCE PARAM
subclass of: Assigned
subclass of: Link
subclass of: Single
subclass of: Word

valence param.atom 2 valence
type: Class
pref label: _valence_param.atom_2_valence
alias.definition id: _valence_param_atom_2_valence
definition.id: _valence_param.atom_2_valence
definition.update: 2021-03-01
description.text: The formal charge of the atom 2 whose bond valence parameters are given in this category.
enumeration.range: 0.0:
name.category id: valence_param
name.object id: atom_2_valence
type.container: Single
type.contents: Real
type.purpose: Number
type.source: Derived
units.code: none
subclass of: VALENCE PARAM
subclass of: Derived
subclass of: Number
subclass of: Real
subclass of: Single

valence param.details
type: Class
pref label: _valence_param.details
alias.definition id: _valence_param_details
definition.id: _valence_param.details
definition.update: 2012-12-13
description.text: Details of valence parameters of stated bond.
name.category id: valence_param
name.object id: details
type.container: Single
type.contents: Text
type.purpose: Describe
type.source: Recorded
subclass of: VALENCE PARAM
subclass of: Describe
subclass of: Recorded
subclass of: Single
subclass of: Text

valence param.id
type: Class
pref label: _valence_param.id
alias.definition id: _valence_param_id
definition.id: _valence_param.id
definition.update: 2021-03-01
description.text: Unique index loop number of the valence parameter loop.
enumeration.range: 1:
name.category id: valence_param
name.object id: id
type.container: Single
type.contents: Integer
type.purpose: Number
type.source: Assigned
units.code: none
subclass of: VALENCE PARAM
subclass of: Assigned
subclass of: Integer
subclass of: Number
subclass of: Single

valence param.ref id
type: Class
pref label: _valence_param.ref_id
alias.definition id: _valence_param_ref_id
definition.id: _valence_param.ref_id
definition.update: 2021-10-27
description.text: Code linking parameters to the key _valence_ref.id key in the reference list in category VALENCE_REF.
name.category id: valence_param
name.linked item id: _valence_ref.id
name.object id: ref_id
type.container: Single
type.contents: Word
type.purpose: Link
type.source: Assigned
subclass of: VALENCE PARAM
subclass of: Assigned
subclass of: Link
subclass of: Single
subclass of: Word

valence ref.id
type: Class
pref label: _valence_ref.id
alias.definition id: _valence_ref_id
definition.id: _valence_ref.id
definition.update: 2023-09-12
description.text: Unique loop code of the valence references.
name.category id: valence_ref
name.object id: id
type.container: Single
type.contents: Word
type.purpose: Key
type.source: Assigned
subclass of: VALENCE REF
subclass of: Assigned
subclass of: Key
subclass of: Single
subclass of: Word

valence ref.reference
type: Class
pref label: _valence_ref.reference
alias.definition id: _valence_ref_reference
definition.id: _valence_ref.reference
definition.update: 2021-03-03
description.text: Literature reference from which the valence parameters identified by _valence_param.id were taken.
name.category id: valence_ref
name.object id: reference
type.container: Single
type.contents: Text
type.purpose: Describe
type.source: Recorded
subclass of: VALENCE REF
subclass of: Describe
subclass of: Recorded
subclass of: Single
subclass of: Text

prefLabel
type: AnnotationProperty
pref label: prefLabel
sub property of: label

CORE DIC
type: Class
pref label: CORE_DIC
description.text: The CIF_CORE dictionary records all the CORE data items defined and used within the Crystallographic Information Framework (CIF).
dictionary.class: Instance
dictionary.date: 2023-10-15
dictionary.ddl conformance: 4.2.0
dictionary.namespace: CifCore
dictionary.title: CORE_DIC
dictionary.uri: https://raw.githubusercontent.com/COMCIFS/cif_core/master/cif_core.dic
dictionary.version: 3.3.0
dictionary audit.date: ['2016-05-13', '2016-09-13', '2017-06-10', '2017-09-23', '2018-04-10', '2019-01-08', '2019-09-25', '2020-03-13', '2020-03-16', '2021-06-29', '2021-12-01', '2023-04-04', '2023-10-15']
dictionary audit.revision: ['\n Merged in most symmetry dictionary definitions (James Hester)', '\n Adjusted and removed keys for changes in dREL operation.\n _citation_id added to key list of citation_author (James Hester).\n _diffrn.crystal_id removed as diffrn is Set category. Changed\n EXPTL_CRYSTAL to Set type in keeping with current use patterns.\n Removed all child keys of exptl_crystal_id.', '\n Added and deprecated symmetry.cell_setting. Removed rhombohedral\n option from dREL method for space_group.crystal_system. (James Hester)', '\n Added missing items from DDL1 version: _citation.doi, _audit.block_doi\n _citation.publisher, _database.dataset_doi,\n _publ_contact_author.id_orcid, _publ_author.id_orcid (James Hester)', '\n Rewrote CITATION category description to cover all relevant uses rather\n than only publication-related uses (James Hester).', '\n Added DATABASE_RELATED category (James Hester).', "\n Removed the _chemical_conn_bond.distance_su data item.\n Changed the purpose of the diffrn_radiation_wavelength.value data item\n from 'Number' to 'Measurand'. Added the\n diffrn_radiation_wavelength.value_su data item.\n\n Replaced all instances of the _definition.replaced_by data item with\n data items from the DEFINITION_REPLACED category.\n\n Marked the _atom_site.refinement_flags data item as deprecated and\n replaced by the _atom_site.refinement_flags_posn,\n _atom_site.refinement_flags_adp and _atom_site.refinement_flags_occupancy\n data items.\n\n Changed the _type.purpose from 'Encode' to 'Link' in the definitions of\n the _geom_angle.atom_site_label_2, _valence_param_atom_1,\n _valence_param_atom_2, _valence_param_ref_id, _atom_site_aniso.label\n and _atom_type_scat.symbol data items. Removed the _name.linked_item_id\n data item from the definitions of the _diffrn_scale_group.code and\n diffrn_standard_refln.code data items.\n\n Updated the definitions of the _geom_hbond.angle_DHA and\n _geom_hbond.angle_DHA_su data items.\n\n Corrected the definitions of the _cell_measur…
dictionary audit.version: ['3.0.5', '3.0.6', '3.0.7', '3.0.8', '3.0.9', '3.0.10', '3.0.11', '3.0.12', '3.0.13', '3.0.14', '3.1.0', '3.2.0', '3.3.0']
subclass of: DictionaryDefinedItem

DISPLAY
type: Class
pref label: DISPLAY
definition.class: Set
definition.id: DISPLAY
definition.scope: Category
definition.update: 2012-05-07
description.text: The CATEGORY of data items used to enumerate the display parameters used in the discipline.
name.category id: PUBLICATION
name.object id: DISPLAY
subclass of: PUBLICATION

AUDIT LINK
type: Class
pref label: AUDIT_LINK
category key.name: _audit_link.block_code
definition.class: Loop
definition.id: AUDIT_LINK
definition.scope: Category
definition.update: 2021-06-29
description.text: The CATEGORY of data items used to record details about the relationships between data blocks in the current CIF.
name.category id: AUDIT
name.object id: AUDIT_LINK
subclass of: AUDIT

DIFFRN ORIENT
type: Class
pref label: DIFFRN_ORIENT
definition.class: Set
definition.id: DIFFRN_ORIENT
definition.scope: Category
definition.update: 2012-11-26
description.text: The CATEGORY of data items which specify the orientation of the crystal axes to the diffractometer goniometer.
name.category id: DIFFRN
name.object id: DIFFRN_ORIENT
subclass of: DIFFRN

SPACE GROUP GENERATOR
type: Class
pref label: SPACE_GROUP_GENERATOR
category key.name: _space_group_generator.key
definition.class: Loop
definition.id: SPACE_GROUP_GENERATOR
definition.scope: Category
definition.update: 2021-06-29
description.text: The CATEGORY of data items used to list generators for the space group
name.category id: SPACE_GROUP
name.object id: SPACE_GROUP_GENERATOR
subclass of: SPACE GROUP

STRUCTURE
type: Class
pref label: STRUCTURE
definition.class: Set
definition.id: STRUCTURE
definition.scope: Category
definition.update: 2012-11-20
description.text: The DICTIONARY group encompassing the CORE STRUCTURE data items defined and used within the Crystallographic Information Framework (CIF).
name.category id: CIF_CORE
name.object id: STRUCTURE
subclass of: CIF CORE

VALENCE
type: Class
pref label: VALENCE
definition.class: Set
definition.id: VALENCE
definition.scope: Category
definition.update: 2012-12-13
description.text: The CATEGORY of items used to specify bond valence parameters used to calculate bond valences from bond lengths.
name.category id: MODEL
name.object id: VALENCE
subclass of: MODEL

VALENCE REF
type: Class
pref label: VALENCE_REF
category key.name: _valence_ref.id
definition.class: Loop
definition.id: VALENCE_REF
definition.scope: Category
definition.update: 2021-06-29
description.text: The CATEGORY of items for listing valence references.
name.category id: VALENCE
name.object id: VALENCE_REF
subclass of: VALENCE

AUDIT AUTHOR ROLE
type: Class
pref label: AUDIT_AUTHOR_ROLE
category key.name: ['_audit_author_role.id', '_audit_author_role.role']
definition.class: Loop
definition.id: AUDIT_AUTHOR_ROLE
definition.scope: Category
definition.update: 2020-08-06
description.text: The CATEGORY of data items used to describe the role that authors took in the production of the dataset.
name.category id: AUDIT
name.object id: AUDIT_AUTHOR_ROLE
subclass of: AUDIT

AUDIT CONFORM
type: Class
pref label: AUDIT_CONFORM
category key.name: _audit_conform.dict_name
definition.class: Loop
definition.id: AUDIT_CONFORM
definition.scope: Category
definition.update: 2021-06-29
description.text: The CATEGORY of data items used describe dictionary versions by which data names in the current data block are conformant.
name.category id: AUDIT
name.object id: AUDIT_CONFORM
subclass of: AUDIT

CITATION AUTHOR
type: Class
pref label: CITATION_AUTHOR
category key.name: ['_citation_author.citation_id', '_citation_author.ordinal']
definition.class: Loop
definition.id: CITATION_AUTHOR
definition.scope: Category
definition.update: 2021-06-29
description.text: Category of items describing citation author(s) details.
name.category id: PUBLICATION
name.object id: CITATION_AUTHOR
subclass of: PUBLICATION

CITATION EDITOR
type: Class
pref label: CITATION_EDITOR
category key.name: ['_citation_editor.citation_id', '_citation_editor.ordinal']
definition.class: Loop
definition.id: CITATION_EDITOR
definition.scope: Category
definition.update: 2021-06-29
description.text: Category of items describing citation editor(s) details.
name.category id: PUBLICATION
name.object id: CITATION_EDITOR
subclass of: PUBLICATION

DIFFRACTION
type: Class
pref label: DIFFRACTION
definition.class: Set
definition.id: DIFFRACTION
definition.scope: Category
definition.update: 2012-11-26
description.text: The DICTIONARY group encompassing the CORE DIFFRACTION data items defined and used within the Crystallographic Information Framework (CIF).
name.category id: CIF_CORE
name.object id: DIFFRACTION
subclass of: CIF CORE

DIFFRN ATTENUATOR
type: Class
pref label: DIFFRN_ATTENUATOR
category key.name: _diffrn_attenuator.code
definition.class: Loop
definition.id: DIFFRN_ATTENUATOR
definition.scope: Category
definition.update: 2021-06-29
description.text: The CATEGORY of data items which specify the attenuators used in the diffraction source.
name.category id: DIFFRN
name.object id: DIFFRN_ATTENUATOR
subclass of: DIFFRN

DIFFRN SCALE GROUP
type: Class
pref label: DIFFRN_SCALE_GROUP
category key.name: _diffrn_scale_group.code
definition.class: Loop
definition.id: DIFFRN_SCALE_GROUP
definition.scope: Category
definition.update: 2021-06-29
description.text: The CATEGORY of data items which specify the groups of reflections in the raw measured diffraction data with different relative scales.
name.category id: DIFFRN
name.object id: DIFFRN_SCALE_GROUP
subclass of: DIFFRN

EXPTL CRYSTAL APPEARANCE
type: Class
pref label: EXPTL_CRYSTAL_APPEARANCE
definition.class: Set
definition.id: EXPTL_CRYSTAL_APPEARANCE
definition.scope: Category
definition.update: 2012-11-22
description.text: The CATEGORY of ENUMERATION items used to specify information about the crystal colour and appearance.
name.category id: EXPTL_CRYSTAL
name.object id: EXPTL_CRYSTAL_APPEARANCE
subclass of: EXPTL CRYSTAL

MODEL
type: Class
pref label: MODEL
definition.class: Set
definition.id: MODEL
definition.scope: Category
definition.update: 2012-11-22
description.text: Items in the MODEL Category specify data for the crystal structure postulated and modelled from the atomic coordinates derived and refined from the diffraction information. The structural model is described principally in terms of the geometry of the 'connected' atom sites and the crystal symmetry in which they reside.
name.category id: CIF_CORE
name.object id: MODEL
subclass of: CIF CORE

PUBL MANUSCRIPT INCL EXTRA
type: Class
pref label: PUBL_MANUSCRIPT_INCL_EXTRA
category key.name: _publ_manuscript_incl_extra.item
definition.class: Loop
definition.id: PUBL_MANUSCRIPT_INCL_EXTRA
definition.scope: Category
definition.update: 2021-06-29
description.text: Category of data items that allow the authors of a manuscript to submit for publication data names that should be added to the standard request list employed by journal printing software. Although these fields are primarily intended to identify CIF data items that the author wishes to include in a published paper, they can also be used to identify data names created so that non-CIF items can be included in the publication. Note that *.item names MUST be enclosed in single quotes.
name.category id: PUBL_MANUSCRIPT
name.object id: PUBL_MANUSCRIPT_INCL_EXTRA
subclass of: PUBL MANUSCRIPT

PUBL REQUESTED
type: Class
pref label: PUBL_REQUESTED
definition.class: Set
definition.id: PUBL_REQUESTED
definition.scope: Category
definition.update: 2012-12-13
description.text: CATEGORY of data items that enable the author to make specific requests to the journal office for processing.
name.category id: PUBL
name.object id: PUBL_REQUESTED
subclass of: PUBL

REFINE
type: Class
pref label: REFINE
definition.class: Set
definition.id: REFINE
definition.scope: Category
definition.update: 2012-11-20
description.text: The CATEGORY of data items used to specify information about the refinement of the structural model.
name.category id: STRUCTURE
name.object id: REFINE
subclass of: STRUCTURE

ATOM ANALYTICAL SOURCE
type: Class
pref label: ATOM_ANALYTICAL_SOURCE
category key.name: _atom_analytical_source.id
definition.class: Loop
definition.id: ATOM_ANALYTICAL_SOURCE
definition.scope: Category
definition.update: 2022-11-19
description.text: The CATEGORY of data items used to describe the source of elemental composition information used in crystallographic structure studies.
description example.case: loop_ _atom_analytical_source.id _atom_analytical_source.technique _atom_analytical_source.equipment_make a XRF 'Hitachi Lab-X5000' b 'X-ray fluorescence EDS' 'Hitachi Lab-X5000' c ICP . d EDS .
description example.detail: Four different measurements of elemental composition are enumerated.
name.category id: ATOM
name.object id: ATOM_ANALYTICAL_SOURCE
subclass of: ATOM

ATOM SCAT VERSUS STOL
type: Class
pref label: ATOM_SCAT_VERSUS_STOL
category key.name: ['_atom_scat_versus_stol.atom_type', '_atom_scat_versus_stol.stol_value']
definition.class: Loop
definition.id: ATOM_SCAT_VERSUS_STOL
definition.scope: Category
definition.update: 2023-07-05
description.text: The CATEGORY of data items used to list atomic scattering factor values for use in crystallographic structure studies.
description example.case: loop_ _atom_scat_versus_stol.atom_type _atom_scat_versus_stol.stol_value _atom_scat_versus_stol.scat_value Ac 0.00 89.00000 Ac 0.01 88.91457 Ac 0.02 88.66288 #... Ac 4.00 8.24987 Ac 5.00 5.98858 Ac 6.00 4.90623 O 0.00 8.00000 O 0.01 7.99171 O 0.02 7.96693 #... O 4.00 0.13431 O 5.00 0.06740 O 6.00 0.03670
description example.detail: A listing of the scattering factors for Ac and O in the range (0, 6.00) reciprocal angstroms.
name.category id: ATOM
name.object id: ATOM_SCAT_VERSUS_STOL
subclass of: ATOM

JOURNAL INDEX
type: Class
pref label: JOURNAL_INDEX
category key.name: _journal_index.id
definition.class: Loop
definition.id: JOURNAL_INDEX
definition.scope: Category
definition.update: 2021-06-29
description.text: Category of items describing publication indices.
name.category id: JOURNAL
name.object id: JOURNAL_INDEX
subclass of: JOURNAL

PUBL MANUSCRIPT
type: Class
pref label: PUBL_MANUSCRIPT
definition.class: Set
definition.id: PUBL_MANUSCRIPT
definition.scope: Category
definition.update: 2012-12-13
description.text: Category of items describing the publication manuscript.
name.category id: PUBL
name.object id: PUBL_MANUSCRIPT
subclass of: PUBL

CHEMICAL CONN BOND
type: Class
pref label: CHEMICAL_CONN_BOND
category key.name: ['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']
definition.class: Loop
definition.id: CHEMICAL_CONN_BOND
definition.scope: Category
definition.update: 2021-06-29
description.text: The CATEGORY of data items which specify the connections between the atoms sites in the chemical_conn_atom list and the nature of the chemical bond between these atoms. These are details about the two-dimensional (2D) chemical structure of the molecular species. They allow a 2D chemical diagram to be reconstructed for use in a publication or in a database search for structural and substructural relationships.
name.category id: CHEMICAL
name.object id: CHEMICAL_CONN_BOND
subclass of: CHEMICAL

DATABASE
type: Class
pref label: DATABASE
definition.class: Set
definition.id: DATABASE
definition.scope: Category
definition.update: 2012-12-13
description.text: The CATEGORY of data items recording database deposition.
name.category id: PUBLICATION
name.object id: DATABASE
subclass of: PUBLICATION

DATABASE RELATED
type: Class
pref label: DATABASE_RELATED
category key.name: _database_related.id
definition.class: Loop
definition.id: DATABASE_RELATED
definition.scope: Category
definition.update: 2019-01-08
description.text: A category of items recording entries in databases that describe the same or related data. Databases wishing to insert their own canonical codes when archiving and delivering data blocks should use items from the DATABASE category.
description example.case: loop_ _database_related.id _database_related.database_id _database_related.entry_code _database_related.relation _database_related.special_details 1 CAS 58-55-9 Other 'Describes the same compound.' 2 COD 2006182 Identical . 3 CSD BAPLOT01 Identical .
description example.detail: The loop relates a specific instance of a theophylline crystal structure to corresponding entries in the COD and CSD crystallographic databases as well as to the general description of the theophyline compound in the CAS registry. This example loop could potentially be added to the CIF file that is provided as supplementary material for the following publication: Ebisuzaki, Y. et al. (1997). Acta Crystallographica, Section C: Crystal Structure Communications, 53(6), 777-779. https://doi.org/10.1107/S0108270197001960
name.category id: PUBLICATION
name.object id: DATABASE_RELATED
subclass of: PUBLICATION

DIFFRN DETECTOR
type: Class
pref label: DIFFRN_DETECTOR
definition.class: Set
definition.id: DIFFRN_DETECTOR
definition.scope: Category
definition.update: 2023-01-13
description.text: The CATEGORY of data items which specify the detectors used in the measurement of diffraction intensities.
name.category id: DIFFRN
name.object id: DIFFRN_DETECTOR
subclass of: DIFFRN

DIFFRN STANDARD REFLN
type: Class
pref label: DIFFRN_STANDARD_REFLN
category key.name: ['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']
definition.class: Loop
definition.id: DIFFRN_STANDARD_REFLN
definition.scope: Category
definition.update: 2021-06-29
description.text: The CATEGORY of data items which specify the "standard" reflections measured repeatedly to monitor variations in intensity due to source flux, environment conditions or crystal quality.
name.category id: DIFFRN_STANDARDS
name.object id: DIFFRN_STANDARD_REFLN
subclass of: DIFFRN STANDARDS

DISPLAY COLOUR
type: Class
pref label: DISPLAY_COLOUR
category key.name: _display_colour.hue
definition.class: Loop
definition.id: DISPLAY_COLOUR
definition.scope: Category
definition.update: 2021-06-29
description.text: The CATEGORY of data items used to enumerate the display colour codes used in the discipline.
name.category id: DISPLAY
name.object id: DISPLAY_COLOUR
subclass of: DISPLAY

PUBL BODY
type: Class
pref label: PUBL_BODY
category key.name: _publ_body.label
definition.class: Loop
definition.id: PUBL_BODY
definition.scope: Category
definition.update: 2021-06-29
description.text: Data items in the PUBL_BODY category permit labelling of different text sections within the body of a submitted paper. Note that these should not be used in a paper which has a standard format with sections tagged by specific data names (such as in Acta Crystallographica Section C). Typically, each journal will supply a list of the specific items it requires in its Notes for Authors.
name.category id: PUBL
name.object id: PUBL_BODY
subclass of: PUBL

SPACE GROUP WYCKOFF
type: Class
pref label: SPACE_GROUP_WYCKOFF
category key.name: _space_group_Wyckoff.id
definition.class: Loop
definition.id: SPACE_GROUP_WYCKOFF
definition.scope: Category
definition.update: 2023-01-13
description.text: Contains information about Wyckoff positions of a space group. Only one site can be given for each special position, but the remainder can be generated by applying the symmetry operations stored in _space_group_symop.operation_xyz.
name.category id: SPACE_GROUP
name.object id: SPACE_GROUP_WYCKOFF
subclass of: SPACE GROUP

ATOM SITES
type: Class
pref label: ATOM_SITES
definition.class: Set
definition.id: ATOM_SITES
definition.scope: Category
definition.update: 2012-11-20
description.text: The CATEGORY of data items used to describe information which applies to all atom sites in a crystal structure.
name.category id: ATOM
name.object id: ATOM_SITES
subclass of: ATOM

AUDIT CONTACT AUTHOR
type: Class
pref label: AUDIT_CONTACT_AUTHOR
category key.name: _audit_contact_author.id
definition.class: Loop
definition.id: AUDIT_CONTACT_AUTHOR
definition.scope: Category
definition.update: 2021-06-29
description.text: The CATEGORY of data items used for contact author(s) details.
name.category id: AUDIT
name.object id: AUDIT_CONTACT_AUTHOR
subclass of: AUDIT

AUDIT SUPPORT
type: Class
pref label: AUDIT_SUPPORT
category key.name: _audit_support.id
definition.class: Loop
definition.id: AUDIT_SUPPORT
definition.scope: Category
definition.update: 2021-09-27
description.text: Data items in the AUDIT_SUPPORT category record details about the funding support for the data collected and analysed in the data set.
description example.case: loop_ _audit_support.id _audit_support.funding_organization _audit_support.funding_organization_doi _audit_support.award_type _audit_support.award_number _audit_support.award_recipient 1 'Engineering and Physical Sciences Research Council' 'https://doi.org/10.13039/501100000266' studentship 'EP-M506515-1' 'E. T. Broadhurst' 2 'Swedish Funding Council' ? grant '2017-05333' 'M. Lightowler' 3 'Wellcome Trust' 'https://doi.org/10.13039/100004440' grant 'WT087658' 'University of Edinburgh EM facility' 4 'Scottish Universities Life Sciences Alliance (SULSA)' ? other ? 'University of Edinburgh EM facility' 5 'Harvard Medical School' 'https://doi.org/10.13039/100006691' ? ? ?
description example.detail: Example prepared from funding data published in https://doi.org/10.1107/S2052252519016105.
name.category id: AUDIT
name.object id: AUDIT_SUPPORT
subclass of: AUDIT

CELL MEASUREMENT REFLN
type: Class
pref label: CELL_MEASUREMENT_REFLN
category key.name: ['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']
definition.class: Loop
definition.id: CELL_MEASUREMENT_REFLN
definition.scope: Category
definition.update: 2021-06-29
description.text: The CATEGORY of data items used to describe the reflection data used in the measurement of the crystal unit cell.
name.category id: CELL_MEASUREMENT
name.object id: CELL_MEASUREMENT_REFLN
subclass of: CELL MEASUREMENT

CIF CORE
type: Class
pref label: CIF_CORE
definition.class: Head
definition.id: CIF_CORE
definition.scope: Category
definition.update: 2014-06-18
description.text: The CIF_CORE group contains the definitions of data items that are common to all domains of crystallographic studies.
name.category id: CORE_DIC
name.object id: CIF_CORE
subclass of: CORE DIC

REFINE DIFF
type: Class
pref label: REFINE_DIFF
definition.class: Set
definition.id: REFINE_DIFF
definition.scope: Category
definition.update: 2023-01-12
description.text: The CATEGORY of data items which specify the scattering density limits in a difference Fourier map after the structure has been refined. The RMS value is with respect to the arithmetic mean density, and is derived from summations over each grid point in the asymmetric unit of the cell.
name.category id: REFINE
name.object id: REFINE_DIFF
subclass of: REFINE

ATOM
type: Class
pref label: ATOM
definition.class: Set
definition.id: ATOM
definition.scope: Category
definition.update: 2012-11-20
description.text: The CATEGORY of data items used to describe atomic information used in crystallographic structure studies.
name.category id: STRUCTURE
name.object id: ATOM
subclass of: STRUCTURE

ATOM ANALYTICAL MASS LOSS
type: Class
pref label: ATOM_ANALYTICAL_MASS_LOSS
category key.name: _atom_analytical_mass_loss.id
definition.class: Loop
definition.id: ATOM_ANALYTICAL_MASS_LOSS
definition.scope: Category
definition.update: 2022-11-21
description.text: The CATEGORY of data items used to describe information pertaining to mass loss during specimen preparation for the purposes of determining elemental composition information for use in crystallographic structure studies.
description example.case: loop_ _atom_analytical_mass_loss.id _atom_analytical_mass_loss.meas_id _atom_analytical_mass_loss.percent _atom_analytical_mass_loss.temperature LOD1 a 2 328 LOI1 a 5 623 LOI2 a 10 1023 LOI3 a 15 1373 LOI4 b 5 673 LOI5 b 10 1123
description example.detail: Four mass-loss percentages are given for measurement 'a', and two for measurement 'b'. The mass losses were recorded after exposing the specimen to the listed temperatures. The mass lost at a lower temperature for the same measurement should be included in the higher temperatures; that is, for measurement 'a', the total mass loss after four measurements is 15 wt%, not (2+5+10+15) wt%.
name.category id: ATOM
name.object id: ATOM_ANALYTICAL_MASS_LOSS
subclass of: ATOM

AUDIT AUTHOR
type: Class
pref label: AUDIT_AUTHOR
category key.name: _audit_author.id
definition.class: Loop
definition.id: AUDIT_AUTHOR
definition.scope: Category
definition.update: 2021-06-29
description.text: The CATEGORY of data items used for author(s) details.
name.category id: AUDIT
name.object id: AUDIT_AUTHOR
subclass of: AUDIT

CHEMICAL CONN ATOM
type: Class
pref label: CHEMICAL_CONN_ATOM
category key.name: _chemical_conn_atom.number
definition.class: Loop
definition.id: CHEMICAL_CONN_ATOM
definition.scope: Category
definition.update: 2021-06-29
description.text: The CATEGORY of data items which describe the 2D chemical structure of the molecular species. They allow a 2D chemical diagram to be reconstructed for use in a publication or in a database search for structural and substructural relationships. In particular, the chemical_conn_atom data items provide information about the chemical properties of the atoms in the structure. In cases where crystallographic and molecular symmetry elements coincide they must also contain symmetry-generated atoms, so as to describe a complete chemical entity.
name.category id: CHEMICAL
name.object id: CHEMICAL_CONN_ATOM
subclass of: CHEMICAL

COMPUTING
type: Class
pref label: COMPUTING
definition.class: Set
definition.id: COMPUTING
definition.scope: Category
definition.update: 2012-05-07
description.text: The CATEGORY of data items used to record details of the computer programs used in the crystal structure analysis.
name.category id: PUBLICATION
name.object id: COMPUTING
subclass of: PUBLICATION

DIFFRN MEASUREMENT
type: Class
pref label: DIFFRN_MEASUREMENT
definition.class: Set
definition.id: DIFFRN_MEASUREMENT
definition.scope: Category
definition.update: 2012-11-26
description.text: The CATEGORY of data items which specify the details of the diffraction measurement.
name.category id: DIFFRN
name.object id: DIFFRN_MEASUREMENT
subclass of: DIFFRN

DIFFRN REFLNS CLASS
type: Class
pref label: DIFFRN_REFLNS_CLASS
category key.name: _diffrn_reflns_class.code
definition.class: Loop
definition.id: DIFFRN_REFLNS_CLASS
definition.scope: Category
definition.update: 2021-06-29
description.text: The CATEGORY of data items which specify different classes of reflections in the raw measured diffraction data.
name.category id: DIFFRN_REFLNS
name.object id: DIFFRN_REFLNS_CLASS
subclass of: DIFFRN REFLNS

EXPTL ABSORPT
type: Class
pref label: EXPTL_ABSORPT
definition.class: Set
definition.id: EXPTL_ABSORPT
definition.scope: Category
definition.update: 2023-01-13
description.text: The CATEGORY of data items used to specify the experimental details of the absorption measurements and corrections to the diffraction data.
name.category id: EXPTL
name.object id: EXPTL_ABSORPT
subclass of: EXPTL

FUNCTION
type: Class
pref label: FUNCTION
definition.class: Functions
definition.id: FUNCTION
definition.scope: Category
definition.update: 2012-12-18
description.text: The crystallographic functions the invoked in the definition methods of CORE STRUCTURE data items defined and used within the Crystallographic Information Framework (CIF).
name.category id: CIF_CORE
name.object id: FUNCTION
subclass of: CIF CORE

JOURNAL COEDITOR
type: Class
pref label: JOURNAL_COEDITOR
definition.class: Set
definition.id: JOURNAL_COEDITOR
definition.scope: Category
definition.update: 2021-08-18
description.text: Category of items recording coeditor details.
name.category id: JOURNAL
name.object id: JOURNAL_COEDITOR
subclass of: JOURNAL

JOURNAL TECHEDITOR
type: Class
pref label: JOURNAL_TECHEDITOR
definition.class: Set
definition.id: JOURNAL_TECHEDITOR
definition.scope: Category
definition.update: 2012-12-11
description.text: Category of items recording details of the technical editor processing this publication.
name.category id: JOURNAL
name.object id: JOURNAL_TECHEDITOR
subclass of: JOURNAL

PUBL
type: Class
pref label: PUBL
definition.class: Set
definition.id: PUBL
definition.scope: Category
definition.update: 2012-05-07
description.text: Data items in the PUBL category are used when submitting a manuscript for publication. They refer either to the paper as a whole, or to specific named elements within a paper (such as the title and abstract, or the Comment and Experimental sections of Acta Crystallographica Section C). The data items in the PUBL_BODY category should be used for the textual content of other submissions. Typically, each journal will supply a list of the specific items it requires in its Notes for Authors.
name.category id: PUBLICATION
name.object id: PUBL
subclass of: PUBLICATION

REFLNS SCALE
type: Class
pref label: REFLNS_SCALE
category key.name: _reflns_scale.group_code
definition.class: Loop
definition.id: REFLNS_SCALE
definition.scope: Category
definition.update: 2021-06-29
description.text: The CATEGORY of data items which specify the scales needed to place measured structure factor coefficients on the same absolute scale.
name.category id: REFLNS
name.object id: REFLNS_SCALE
subclass of: REFLNS

SPACE GROUP SYMOP
type: Class
pref label: SPACE_GROUP_SYMOP
category key.name: _space_group_symop.id
definition.class: Loop
definition.id: SPACE_GROUP_SYMOP
definition.scope: Category
definition.update: 2021-06-29
description.text: The CATEGORY of data items used to describe symmetry equivalent sites in the crystal unit cell.
name.category id: SPACE_GROUP
name.object id: SPACE_GROUP_SYMOP
subclass of: SPACE GROUP

ATOM ANALYTICAL
type: Class
pref label: ATOM_ANALYTICAL
category key.name: _atom_analytical.id
definition.class: Loop
definition.id: ATOM_ANALYTICAL
definition.scope: Category
definition.update: 2022-11-19
description.text: The CATEGORY of data items used to describe elemental composition information used in crystallographic structure studies.
description example.case: loop_ _atom_analytical.id _atom_analytical.analyte _atom_analytical.meas_id _atom_analytical.chemical_species _atom_analytical.analyte_mass_percent _atom_analytical.chemical_species_mass_percent 1 Si a 'Si O2' ? 22.7 2 Al a 'Al2 O3' ? 27.4 3 Ti b 'Ti O2' ? 2.7 4 Si c . 10.5 . 5 Si d Si 11.7 11.7
description example.detail: There are three separate determinations of Si content, and one each of Al and Ti. The amount of Al is reported as the mass percent of Al2O3. The equivalent amount of Al is not given. There are four different measurements presented in this table.
name.category id: ATOM
name.object id: ATOM_ANALYTICAL
subclass of: ATOM

CHEMICAL FORMULA
type: Class
pref label: CHEMICAL_FORMULA
definition.class: Set
definition.id: CHEMICAL_FORMULA
definition.scope: Category
definition.update: 2023-01-13
description.text: The CATEGORY of data items which specify the composition and chemical properties of the compound. The formula data items must agree with those that specify the density, unit-cell and Z values. The following rules apply to the construction of the data items _chemical_formula.analytical, *.structural and *.sum. For the data item *.moiety the formula construction is broken up into residues or moieties, i.e. groups of atoms that form a molecular unit or molecular ion. The rules given below apply within each moiety, but different requirements apply to the way that moieties are connected (see _chemical_formula.moiety). 1. Only recognized element symbols may be used. 2. Each element symbol is followed by a 'count' number. A count of '1' may be omitted. 3. A space or parenthesis must separate each cluster of (element symbol + count). 4. Where a group of elements is enclosed in parentheses, the multiplier for the group must follow the closing parentheses. That is, all element and group multipliers are assumed to be printed as subscripted numbers. [An exception to this rule exists for *.moiety formulae where pre- and post-multipliers are permitted for molecular units]. 5. Unless the elements are ordered in a manner that corresponds to their chemical structure, as in _chemical_formula.structural, the order of the elements within any group or moiety depends on whether or not carbon is present. If carbon is present, the order should be: C, then H, then the other elements in alphabetical order of their symbol. If carbon is not present, the elements are listed purely in alphabetical order of their symbol. This is the 'Hill' system used by Chemical Abstracts. This ordering is used in _chemical_formula.moiety and _chemical_formula.sum. _chemical_formula.IUPAC '[Mo (C O)4 (C18 H33 P)2]' _chemical_formula.moiety 'C40 H66 Mo O4 P2' _chemical_formula.structural '((C O)4 (P (C6 H11)3)2)Mo' _chemical_formula.sum 'C40 H66 Mo O4 P2' _chemical_formula.weight 768.81
name.category id: CHEMICAL
name.object id: CHEMICAL_FORMULA
subclass of: CHEMICAL

DIFFRN RADIATION WAVELENGTH
type: Class
pref label: DIFFRN_RADIATION_WAVELENGTH
category key.name: _diffrn_radiation_wavelength.id
definition.class: Loop
definition.id: DIFFRN_RADIATION_WAVELENGTH
definition.scope: Category
definition.update: 2021-06-29
description.text: The CATEGORY of data items which specify the wavelength of the radiation used in measuring diffraction intensities. Items may be looped to identify and assign weights to distinct wavelength components from a polychromatic beam.
name.category id: DIFFRN_RADIATION
name.object id: DIFFRN_RADIATION_WAVELENGTH
subclass of: DIFFRN RADIATION

DIFFRN STANDARDS
type: Class
pref label: DIFFRN_STANDARDS
definition.class: Set
definition.id: DIFFRN_STANDARDS
definition.scope: Category
definition.update: 2023-01-10
description.text: The CATEGORY of data items which specify information about the standard reflections used in the diffraction measurement process.
name.category id: DIFFRN
name.object id: DIFFRN_STANDARDS
subclass of: DIFFRN

GEOM CONTACT
type: Class
pref label: GEOM_CONTACT
category key.name: ['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']
definition.class: Loop
definition.id: GEOM_CONTACT
definition.scope: Category
definition.update: 2021-06-29
description.text: The CATEGORY of data items used to specify the interatomic contact distances in the structural model.
method.expression: Loop m1 as model_site { rb = m1.radius_bond + _geom.bond_distance_incr rc = m1.radius_contact + _geom.contact_distance_incr Loop m2 as model_site { If (m2.symop != '1_555') Next radb = rb + m2.radius_bond radc = rc + m2.radius_contact label = m2.label Loop s as space_group_symop :ns { axyz = s.R * m2.fract_xyz + s.T Do i = -2,2 { Do j = -2,2 { Do k = -2,2 { # cell translations tran = List ([i,j,k]) bxyz = axyz + tran cxyz = _atom_sites_Cartn_transform.matrix * bxyz d = Norm (cxyz - m1.Cartn_xyz) If (d < radb or d > radc) Next geom_contact( .atom_site_label_1 = m1.label, .site_symmetry_1 = m1.symop, .atom_site_label_2 = label, .site_symmetry_2 = Symop(ns+1,tran), .distance = d ) } } } } } }
method.purpose: Evaluation
name.category id: GEOM
name.object id: GEOM_CONTACT
subclass of: GEOM

PUBL CONTACT AUTHOR
type: Class
pref label: PUBL_CONTACT_AUTHOR
category key.name: _publ_contact_author.id
definition.class: Loop
definition.id: PUBL_CONTACT_AUTHOR
definition.scope: Category
definition.update: 2021-06-29
description.text: Category of items describing contact author(s) details.
name.category id: PUBL
name.object id: PUBL_CONTACT_AUTHOR
subclass of: PUBL

REFINE LS CLASS
type: Class
pref label: REFINE_LS_CLASS
category key.name: _refine_ls_class.code
definition.class: Loop
definition.id: REFINE_LS_CLASS
definition.scope: Category
definition.update: 2021-06-29
description.text: The CATEGORY of data items used to specify information about the refinement of the structural model.
name.category id: REFINE_LS
name.object id: REFINE_LS_CLASS
subclass of: REFINE LS

PUBL AUTHOR
type: Class
pref label: PUBL_AUTHOR
category key.name: _publ_author.id
definition.class: Loop
definition.id: PUBL_AUTHOR
definition.scope: Category
definition.update: 2021-06-29
description.text: Category of data items recording the author information.
name.category id: PUBL
name.object id: PUBL_AUTHOR
subclass of: PUBL

VALENCE PARAM
type: Class
pref label: VALENCE_PARAM
category key.name: _valence_param.id
definition.class: Loop
definition.id: VALENCE_PARAM
definition.scope: Category
definition.update: 2021-06-29
description.text: The CATEGORY of items for listing bond valences.
name.category id: VALENCE
name.object id: VALENCE_PARAM
subclass of: VALENCE

DIFFRN RADIATION
type: Class
pref label: DIFFRN_RADIATION
definition.class: Set
definition.id: DIFFRN_RADIATION
definition.scope: Category
definition.update: 2023-10-15
description.text: The CATEGORY of data items which specify the wavelength of the radiation used in measuring diffraction intensities. To identify and assign weights to distinct wavelength components from a polychromatic beam, see DIFFRN_RADIATION_WAVELENGTH.
name.category id: DIFFRN
name.object id: DIFFRN_RADIATION
subclass of: DIFFRN

DIFFRN REFLNS TRANSF MATRIX
type: Class
pref label: DIFFRN_REFLNS_TRANSF_MATRIX
definition.class: Set
definition.id: DIFFRN_REFLNS_TRANSF_MATRIX
definition.scope: Category
definition.update: 2012-11-26
description.text: The CATEGORY of data items which specify the elements of the matrix used to transform the reflection indices _diffrn_refln.hkl into _refln.hkl. |11 12 13| (h k l) diffraction |21 22 23| = (h' k' l') |31 32 33|
name.category id: DIFFRN_REFLNS
name.object id: DIFFRN_REFLNS_TRANSF_MATRIX
subclass of: DIFFRN REFLNS

GEOM
type: Class
pref label: GEOM
definition.class: Set
definition.id: GEOM
definition.scope: Category
definition.update: 2012-11-22
description.text: The CATEGORY of data items used to specify the geometry of the structural model as derived from the atomic sites. The geometry is expressed in terms of the interatomic angles (GEOM_ANGLE data), covalent bond distances (GEOM_BOND data), contact distances (GEOM_CONTACT data), hydrogen bonds (GEOM_HBOND data) and torsion geometry (GEOM_TORSION data). Geometry data are usually redundant, in that they can be calculated from other more fundamental quantities in the data block. However, they serve the dual purposes of providing a check on the correctness of both sets of data and of enabling the most important geometric data to be identified for publication by setting the appropriate publication flag.
name.category id: MODEL
name.object id: GEOM
subclass of: MODEL

JOURNAL DATE
type: Class
pref label: JOURNAL_DATE
definition.class: Set
definition.id: JOURNAL_DATE
definition.scope: Category
definition.update: 2012-12-11
description.text: Category of items recording dates of publication processing.
name.category id: JOURNAL
name.object id: JOURNAL_DATE
subclass of: JOURNAL

PUBLICATION
type: Class
pref label: PUBLICATION
definition.class: Set
definition.id: PUBLICATION
definition.scope: Category
definition.update: 2015-09-04
description.text: The DICTIONARY group encompassing the CORE PUBLICATION data items defined and used within the Crystallographic Information Framework (CIF).
name.category id: CIF_CORE
name.object id: PUBLICATION
subclass of: CIF CORE

DATABASE CODE
type: Class
pref label: DATABASE_CODE
definition.class: Set
definition.id: DATABASE_CODE
definition.scope: Category
definition.update: 2012-12-13
description.text: The CATEGORY of data items recording database deposition. These data items are assigned by database managers and should only appear in a CIF if they originate from that source.
name.category id: DATABASE
name.object id: DATABASE_CODE
subclass of: DATABASE

DIFFRN ORIENT MATRIX
type: Class
pref label: DIFFRN_ORIENT_MATRIX
definition.class: Set
definition.id: DIFFRN_ORIENT_MATRIX
definition.scope: Category
definition.update: 2012-11-26
description.text: The CATEGORY of data items which specify the matrix specifying the orientation of the crystal axes to the diffractometer goniometer.
name.category id: DIFFRN_ORIENT
name.object id: DIFFRN_ORIENT_MATRIX
subclass of: DIFFRN ORIENT

GEOM BOND
type: Class
pref label: GEOM_BOND
category key.name: ['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']
definition.class: Loop
definition.id: GEOM_BOND
definition.scope: Category
definition.update: 2021-06-29
description.text: The CATEGORY of data items used to specify the geometry bonds in the structural model as derived from the atomic sites.
method.expression: dmin = _geom.bond_distance_min Loop m1 as model_site :i { rad = m1.radius_bond + _geom.bond_distance_incr Loop m2 as model_site :j { If (i==j or m1.mole_index != m2.mole_index) Next d = Norm (m1.Cartn_xyz - m2.Cartn_xyz) If (d<dmin or d>(rad+m2.radius_bond)) Next geom_bond( .atom_site_label_1 = m1.label, .atom_site_label_2 = m2.label, .site_symmetry_1 = m1.symop, .site_symmetry_2 = m2.symop, .distance = d ) } }
method.purpose: Evaluation
name.category id: GEOM
name.object id: GEOM_BOND
subclass of: GEOM

REFLNS CLASS
type: Class
pref label: REFLNS_CLASS
category key.name: _reflns_class.code
definition.class: Loop
definition.id: REFLNS_CLASS
definition.scope: Category
definition.update: 2021-06-29
description.text: The CATEGORY of data items which specify the properties of reflections in specific classes of reflections.
name.category id: REFLNS
name.object id: REFLNS_CLASS
subclass of: REFLNS

AUDIT
type: Class
pref label: AUDIT
definition.class: Set
definition.id: AUDIT
definition.scope: Category
definition.update: 2012-05-07
description.text: The CATEGORY of data items used to record details about the creation and subsequent updating of the data block.
name.category id: PUBLICATION
name.object id: AUDIT
subclass of: PUBLICATION

CELL MEASUREMENT
type: Class
pref label: CELL_MEASUREMENT
category key.name: _cell_measurement.diffrn_id
definition.class: Set
definition.id: CELL_MEASUREMENT
definition.scope: Category
definition.update: 2022-05-25
description.text: The CATEGORY of data items used to describe the measurement of the cell parameters.
name.category id: CELL
name.object id: CELL_MEASUREMENT
subclass of: CELL

DIFFRN SOURCE
type: Class
pref label: DIFFRN_SOURCE
definition.class: Set
definition.id: DIFFRN_SOURCE
definition.scope: Category
definition.update: 2012-11-26
description.text: The CATEGORY of data items which specify information about the radiation source.
name.category id: DIFFRN
name.object id: DIFFRN_SOURCE
subclass of: DIFFRN

EXPTL
type: Class
pref label: EXPTL
definition.class: Set
definition.id: EXPTL
definition.scope: Category
definition.update: 2023-01-13
description.text: The CATEGORY of data items used to specify the experimental work prior to diffraction measurements. These include crystallization crystal measurements and absorption-correction techniques used.
name.category id: CIF_CORE
name.object id: EXPTL
subclass of: CIF CORE

GEOM ANGLE
type: Class
pref label: GEOM_ANGLE
category key.name: ['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']
definition.class: Loop
definition.id: GEOM_ANGLE
definition.scope: Category
definition.update: 2021-06-29
description.text: The CATEGORY of data items used to specify the geometry angles in the structural model as derived from the atomic sites.
method.expression: dmin = _geom.bond_distance_min Loop m1 as model_site :i { # loop vertex model site rad1 = m1.radius_bond + _geom.bond_distance_incr Loop m2 as model_site :j { # loop first target site If (i==j or m1.mole_index != m2.mole_index) Next v1 = m2.Cartn_xyz - m1.Cartn_xyz d1 = Norm (v1) If (d1<dmin or d1>(rad1+m2.radius_bond)) Next rad2 = m2.radius_bond + _geom.bond_distance_incr Loop m3 as model_site :k>j { # loop second target site If (i==k or m1.mole_index != m3.mole_index) Next v2 = m3.Cartn_xyz - m1.Cartn_xyz d2 = Norm (v2) If (d2<dmin or d2>(rad2+m3.radius_bond)) Next angle = Acosd ( v1*v2 / (d1*d2) ) geom_angle( .atom_site_label_1 = m2.label, .atom_site_label_2 = m1.label, .atom_site_label_3 = m3.label, .site_symmetry_1 = m2.symop, .site_symmetry_2 = m1.symop, .site_symmetry_3 = m3.symop, .distances = List ( d1, d2 ), .value = angle ) } } }
method.purpose: Evaluation
name.category id: GEOM
name.object id: GEOM_ANGLE
subclass of: GEOM

EXPTL CRYSTAL FACE
type: Class
pref label: EXPTL_CRYSTAL_FACE
category key.name: ['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']
definition.class: Loop
definition.id: EXPTL_CRYSTAL_FACE
definition.scope: Category
definition.update: 2021-06-29
description.text: The CATEGORY of data items which specify the dimensions of the crystal used in the diffraction measurements.
name.category id: EXPTL_CRYSTAL
name.object id: EXPTL_CRYSTAL_FACE
subclass of: EXPTL CRYSTAL

GEOM TORSION
type: Class
pref label: GEOM_TORSION
category key.name: ['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']
definition.class: Loop
definition.id: GEOM_TORSION
definition.scope: Category
definition.update: 2021-06-29
description.text: The CATEGORY of data items used to specify the torsion angles in the structural model as derived from the atomic sites.
method.expression: dmin = _geom.bond_distance_min Loop m1 as model_site :i { rad1 = m1.radius_bond + _geom.bond_distance_incr Loop m2 as model_site :j { If (i==j or m2.mole_index!=m1.mole_index) Next v21 = m1.Cartn_xyz - m2.Cartn_xyz d21 = Norm (v21) If (d21 < dmin or d21 > (rad1+m2.radius_bond)) Next rad2 = m2.radius_bond + _geom.bond_distance_incr Loop m3 as model_site :k { If (k==i or k==j or m3.mole_index!=m2.mole_index) Next v23 = m3.Cartn_xyz - m2.Cartn_xyz d23 = Norm (v23) If (d23 < dmin or d23 > (rad2+m3.radius_bond)) Next rad3 = m3.radius_bond + _geom.bond_distance_incr Loop m4 as model_site :l { If (l==k or l==j or l==i or m4.mole_index!=m3.mole_index) Next v34 = m4.Cartn_xyz - m3.Cartn_xyz d34 = Norm (v34) If (d34 < dmin or d34 > (rad3+m4.radius_bond)) Next u1 = v21 ^ v23 u2 = v34 ^ v23 angle = Acosd ( u1 * u2 / ( Norm(u1) * Norm(u2) ) ) If ( (u1^u2)*v23 < 0 ) angle = -angle geom_torsion( .atom_site_label_1 = m1.label, .atom_site_label_2 = m2.label, .atom_site_label_3 = m3.label, .atom_site_label_4 = m4.label, .site_symmetry_1 = m1.symop, .site_symmetry_2 = m2.symop, .site_symmetry_3 = m3.symop, .site_symmetry_4 = m4.symop, .distances = List ( d21,d23,d34 ), .angle = angle ) } } } }
method.purpose: Evaluation
name.category id: GEOM
name.object id: GEOM_TORSION
subclass of: GEOM

ATOM TYPE
type: Class
pref label: ATOM_TYPE
category key.name: _atom_type.symbol
definition.class: Loop
definition.id: ATOM_TYPE
definition.scope: Category
definition.update: 2023-07-13
description.text: The CATEGORY of data items used to describe atomic type information used in crystallographic structure studies.
method.expression: typelist = List() Loop a as atom_site { type = a.type_symbol If( type not in typelist ) typelist ++= type } For type in typelist { atom_type(.symbol = type, .number_in_cell = '?' ) }
method.purpose: Evaluation
name.category id: ATOM
name.object id: ATOM_TYPE
subclass of: ATOM

DIFFRN ORIENT REFLN
type: Class
pref label: DIFFRN_ORIENT_REFLN
category key.name: ['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']
definition.class: Loop
definition.id: DIFFRN_ORIENT_REFLN
definition.scope: Category
definition.update: 2021-06-29
description.text: The CATEGORY of data items which specify the reflections used to calculate the matrix which gives the orientation of the crystal axes to the diffractometer goniometer.
name.category id: DIFFRN_ORIENT
name.object id: DIFFRN_ORIENT_REFLN
subclass of: DIFFRN ORIENT

GEOM HBOND
type: Class
pref label: GEOM_HBOND
category key.name: ['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']
definition.class: Loop
definition.id: GEOM_HBOND
definition.scope: Category
definition.update: 2021-06-29
description.text: The CATEGORY of data items used to specify the hydrogen bond distances in the structural model as derived from atomic sites.
name.category id: GEOM
name.object id: GEOM_HBOND
subclass of: GEOM

REFLNS SHELL
type: Class
pref label: REFLNS_SHELL
category key.name: ['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']
definition.class: Loop
definition.id: REFLNS_SHELL
definition.scope: Category
definition.update: 2021-06-29
description.text: The CATEGORY of data items which specify the information about reflections divided into shells bounded by d resolution limits.
name.category id: REFLNS
name.object id: REFLNS_SHELL
subclass of: REFLNS

PUBL SECTION
type: Class
pref label: PUBL_SECTION
definition.class: Set
definition.id: PUBL_SECTION
definition.scope: Category
definition.update: 2012-05-07
description.text: Manuscript section data if submitted in parts. See also _publ_manuscript.text and _publ_manuscript.processed. The _publ_section.exptl_prep, _publ_section.exptl_refinement and _publ_section.exptl_solution items are preferred for separating the chemical preparation, refinement and structure solution aspects of the experimental description.
name.category id: PUBL
name.object id: PUBL_SECTION
subclass of: PUBL

MODEL SITE
type: Class
pref label: MODEL_SITE
category key.name: ['_model_site.label', '_model_site.symop']
definition.class: Loop
definition.id: MODEL_SITE
definition.scope: Category
definition.update: 2021-06-29
description.text: The CATEGORY of data items used to describe atomic sites and connections in the proposed atomic model.
method.expression: atomlist = List() Loop a as atom_site { axyz = a.fract_xyz cxyz = _atom_sites_Cartn_transform.matrix * axyz radb = _atom_type[a.type_symbol].radius_bond radc = _atom_type[a.type_symbol].radius_contact ls = List ( a.label, "1_555" ) atomlist ++= [ls, axyz, cxyz, radb, radc, 0] } molelist = List() dmin = _geom.bond_distance_min m = 0 n = 0 For [ls1,a1,c1,rb1,rc1,m1] in atomlist { If (m1 != 0) Next m += 1 n += 1 molelist ++= [ls1,a1,c1,rb1,rc1,n,m] atomlist --= [ls1,a1,c1,rb1,rc1,m] Repeat { connect = "no" For [ls2,a2,c2,rb2,rc2,n2,m2] in molelist { If (m2 != m) Next For [ls3,a3,c3,rb3,rc3,m3] in atomlist { dmax = rb2 + rb3 + _geom.bond_distance_incr Loop s as space_group_symop :ns { axyz = s.R * a3 + s.T tran = Closest (axyz, a2) bxyz = axyz + tran cxyz = _atom_sites_Cartn_transform.matrix *bxyz d = Norm (cxyz - c2) If (d > dmin and d < dmax) { ls = List ( ls3[0], Symop(ns+1, tran) ) If (ls not in Strip(molelist,0)) { n += 1 molelist ++= [ls,bxyz,cxyz,rb3,rc3,n,m] atomlist --= [ls3,a3,c3,rb3,rc3,m] connect = "yes" } } } } } If (connect == "no") Break } } For [ls,ax,cx,rb,rc,n,m] in molelist { model_site( .label = ls[0], .symop = ls[1], .fract_xyz = ax, .Cartn_xyz = cx, .radius_bond = rb, .radius_contact = rc, .index = n, .mole_index = m ) }
method.purpose: Evaluation
name.category id: MODEL
name.object id: MODEL_SITE
subclass of: MODEL

SPACE GROUP
type: Class
pref label: SPACE_GROUP
definition.class: Set
definition.id: SPACE_GROUP
definition.scope: Category
definition.update: 2023-01-13
description.text: The CATEGORY of data items used to specify space group information about the crystal used in the diffraction measurements. Space-group types are identified by their number as listed in International Tables for Crystallography Volume A, or by their Schoenflies symbol. Specific settings of the space groups can be identified by their Hall symbol, by specifying their symmetry operations or generators, or by giving the transformation that relates the specific setting to the reference setting based on International Tables Volume A and stored in this dictionary. The commonly used Hermann-Mauguin symbol determines the space-group type uniquely, but several different Hermann-Mauguin symbols may refer to the same space-group type. A Hermann-Mauguin symbol contains information on the choice of the basis, but not on the choice of origin. Ref: International Tables for Crystallography (2002). Volume A, Space-group symmetry, edited by Th. Hahn, 5th ed. Dordrecht: Kluwer Academic Publishers.
name.category id: EXPTL
name.object id: SPACE_GROUP
subclass of: EXPTL

REFLNS
type: Class
pref label: REFLNS
definition.class: Set
definition.id: REFLNS
definition.scope: Category
definition.update: 2012-11-26
description.text: The CATEGORY of data items used to specify parameters for the complete set of reflections used in the structure refinement process. Note that these parameters are often similar measures to those defined in the DIFFRN categories, but differ in that the parameters refer to the reduced/transformed reflections which have been used to refine the atom site data in the ATOM_SITE category. The DIFFRN definitions refer to the diffraction measurements and the raw reflection data.
name.category id: DIFFRACTION
name.object id: REFLNS
subclass of: DIFFRACTION

JOURNAL
type: Class
pref label: JOURNAL
definition.class: Set
definition.id: JOURNAL
definition.scope: Category
definition.update: 2012-12-11
description.text: Category of items recording details about the book-keeping by the journal staff when processing a CIF submitted for publication. The creator of a CIF will not normally specify these data items.
name.category id: PUBLICATION
name.object id: JOURNAL
subclass of: PUBLICATION

DIFFRN REFLNS
type: Class
pref label: DIFFRN_REFLNS
definition.class: Set
definition.id: DIFFRN_REFLNS
definition.scope: Category
definition.update: 2012-11-26
description.text: The CATEGORY of data items which specify the overall reflection measurement information.
name.category id: DIFFRN
name.object id: DIFFRN_REFLNS
subclass of: DIFFRN

CITATION
type: Class
pref label: CITATION
category key.name: _citation.id
definition.class: Loop
definition.id: CITATION
definition.scope: Category
definition.update: 2021-06-29
description.text: Data items in the CITATION category record details about the literature cited as being relevant to the contents of the data block.
name.category id: PUBLICATION
name.object id: CITATION
subclass of: PUBLICATION

ATOM SITES CARTN TRANSFORM
type: Class
pref label: ATOM_SITES_CARTN_TRANSFORM
definition.class: Set
definition.id: ATOM_SITES_CARTN_TRANSFORM
definition.scope: Category
definition.update: 2021-03-03
description.text: The CATEGORY of data items used to describe the matrix elements used to transform fractional coordinates into Cartesian coordinates of all atom sites in a crystal structure.
name.category id: ATOM_SITES
name.object id: ATOM_SITES_CARTN_TRANSFORM
subclass of: ATOM SITES

ATOM SITES FRACT TRANSFORM
type: Class
pref label: ATOM_SITES_FRACT_TRANSFORM
definition.class: Set
definition.id: ATOM_SITES_FRACT_TRANSFORM
definition.scope: Category
definition.update: 2021-03-03
description.text: The CATEGORY of data items used to describe the matrix elements used to transform Cartesian coordinates into fractional coordinates of all atom sites in a crystal structure.
name.category id: ATOM_SITES
name.object id: ATOM_SITES_FRACT_TRANSFORM
subclass of: ATOM SITES

DIFFRN
type: Class
pref label: DIFFRN
category key.name: _diffrn.id
definition.class: Set
definition.id: DIFFRN
definition.scope: Category
definition.update: 2022-05-09
description.text: The CATEGORY of data items used to describe the diffraction experiment.
name.category id: DIFFRACTION
name.object id: DIFFRN
subclass of: DIFFRACTION

EXPTL CRYSTAL
type: Class
pref label: EXPTL_CRYSTAL
category key.name: _exptl_crystal.id
definition.class: Set
definition.id: EXPTL_CRYSTAL
definition.scope: Category
definition.update: 2022-05-09
description.text: The CATEGORY of data items used to specify information about crystals used in the diffraction measurements.
name.category id: EXPTL
name.object id: EXPTL_CRYSTAL
subclass of: EXPTL

CHEMICAL
type: Class
pref label: CHEMICAL
definition.class: Set
definition.id: CHEMICAL
definition.scope: Category
definition.update: 2012-11-22
description.text: The CATEGORY of data items which describe the composition and chemical properties of the compound under study. The formula data items must be consistent with the density, unit-cell and Z values.
name.category id: EXPTL
name.object id: CHEMICAL
subclass of: EXPTL

ATOM TYPE SCAT
type: Class
pref label: ATOM_TYPE_SCAT
category key.name: _atom_type_scat.symbol
definition.class: Loop
definition.id: ATOM_TYPE_SCAT
definition.scope: Category
definition.update: 2021-06-29
description.text: The CATEGORY of data items used to describe atomic scattering information used in crystallographic structure studies.
name.category id: ATOM_TYPE
name.object id: ATOM_TYPE_SCAT
subclass of: ATOM TYPE

DIFFRN REFLN
type: Class
pref label: DIFFRN_REFLN
category key.name: _diffrn_refln.hkl
definition.class: Loop
definition.id: DIFFRN_REFLN
definition.scope: Category
definition.update: 2021-06-29
description.text: The CATEGORY of data items which specify the reflection measurements, prior to data reduction and merging.
name.category id: DIFFRN
name.object id: DIFFRN_REFLN
subclass of: DIFFRN

REFLN
type: Class
pref label: REFLN
category key.name: ['_refln.index_h', '_refln.index_k', '_refln.index_l']
definition.class: Loop
definition.id: REFLN
definition.scope: Category
definition.update: 2021-06-29
description.text: The CATEGORY of data items used to describe the reflection data used in the refinement of a crystallographic structure model.
name.category id: DIFFRACTION
name.object id: REFLN
subclass of: DIFFRACTION

ATOM SITE ANISO
type: Class
pref label: ATOM_SITE_ANISO
category key.name: _atom_site_aniso.label
definition.class: Loop
definition.id: ATOM_SITE_ANISO
definition.scope: Category
definition.update: 2023-01-16
description.text: The CATEGORY of data items used to describe the anisotropic atomic displacement parameters of the atomic sites in a crystal structure.
name.category id: ATOM_SITE
name.object id: ATOM_SITE_ANISO
subclass of: ATOM SITE

REFINE LS
type: Class
pref label: REFINE_LS
definition.class: Set
definition.id: REFINE_LS
definition.scope: Category
definition.update: 2012-11-20
description.text: The CATEGORY of data items used to specify information about the refinement of the structural model.
name.category id: REFINE
name.object id: REFINE_LS
subclass of: REFINE

ATOM SITE
type: Class
pref label: ATOM_SITE
category key.name: _atom_site.label
definition.class: Loop
definition.id: ATOM_SITE
definition.scope: Category
definition.update: 2023-02-03
description.text: The CATEGORY of data items used to describe atom site information used in crystallographic structure studies.
description example.case: ['\n loop_\n _atom_site.label\n _atom_site.occupancy\n _atom_site.disorder_assembly\n _atom_site.disorder_group\n C1 1 . .\n H11A .5 M 1\n H12A .5 M 1\n H13A .5 M 1\n H11B .5 M 2\n H12B .5 M 2\n H13B .5 M 2', '\n loop_\n _atom_site.label\n _atom_site.type_symbol\n _atom_site.fract_x\n _atom_site.fract_y\n _atom_site.fract_z\n _atom_site.occupancy\n _atom_site.disorder_assembly\n _atom_site.disorder_group\n Cu1 Cu 0.78443(2) 0.88297(4) 0.37825(2) 1 . .\n Co1 Co 0.77504(2) 0.66957(4) 0.54249(2) 0.78(3) A 1\n Mn1 Mn 0.77504(2) 0.66957(4) 0.54249(2) 0.22(3) A 2\n O1 O 0.85532(9) 0.95747(19) 0.28965(9) 1 . .\n O2 O 0.84868(9) 0.94662(19) 0.14953(8) 1 . .\n # ...']
description example.detail: ["\n A hypothetical example of a positional disorder description. Disorder\n assembly 'M' describes a methyl group with two alternative\n configurations '1' and '2':\n\n H11B H11A H13B\n . | .\n . | .\n . | .\n C1 --------C2---\n / . \\\n / . \\\n / . \\\n H12A H12B H13A", "\n An example of a compositional disorder description. Disorder assembly\n 'A' describes a site that is simultaneously occupied by Co and Mn\n atoms which are assigned to disorder group '1' and disorder group '2'\n respectively.\n\n The example was created based on data from:\n Li, Ang et al. (2021). Dalton Transactions, 50(2), 681-688.\n https://doi.org/10.1039/d0dt03269g"]
name.category id: ATOM
name.object id: ATOM_SITE
subclass of: ATOM

CELL
type: Class
pref label: CELL
category key.name: _cell.diffrn_id
definition.class: Set
definition.id: CELL
definition.scope: Category
definition.update: 2023-03-02
description.text: The CATEGORY of data items used to describe the parameters of the crystal unit cell.
name.category id: DIFFRN
name.object id: CELL
subclass of: DIFFRN