CIF core ontology generated from the CIF core definitions at https://raw.githubusercontent.com/COMCIFS/cif_core/master/
atom_TABLE
atom_site_TABLE
atom_site_aniso_TABLE
atom_sites_TABLE
atom_sites_cartn_transform_TABLE
atom_sites_fract_transform_TABLE
atom_type_TABLE
atom_type_scat_TABLE
audit_TABLE
audit_author_TABLE
audit_author_role_TABLE
audit_conform_TABLE
audit_contact_author_TABLE
audit_link_TABLE
audit_support_TABLE
cell_TABLE
cell_measurement_TABLE
cell_measurement_refln_TABLE
chemical_TABLE
chemical_conn_atom_TABLE
chemical_conn_bond_TABLE
chemical_formula_TABLE
cif_core_TABLE
citation_TABLE
citation_author_TABLE
citation_editor_TABLE
computing_TABLE
database_TABLE
database_code_TABLE
database_related_TABLE
diffraction_TABLE
diffrn_TABLE
diffrn_attenuator_TABLE
diffrn_detector_TABLE
diffrn_measurement_TABLE
diffrn_orient_TABLE
diffrn_orient_matrix_TABLE
diffrn_orient_refln_TABLE
diffrn_radiation_TABLE
diffrn_radiation_wavelength_TABLE
diffrn_refln_TABLE
diffrn_reflns_TABLE
diffrn_reflns_class_TABLE
diffrn_reflns_transf_matrix_TABLE
diffrn_scale_group_TABLE
diffrn_source_TABLE
diffrn_standard_TABLE
diffrn_standard_refln_TABLE
display_TABLE
display_colour_TABLE
exptl_TABLE
exptl_absorpt_TABLE
exptl_crystal_TABLE
exptl_crystal_appearance_TABLE
exptl_crystal_face_TABLE
function_TABLE
geom_TABLE
geom_angle_TABLE
geom_bond_TABLE
geom_contact_TABLE
geom_hbond_TABLE
geom_torsion_TABLE
journal_TABLE
journal_coeditor_TABLE
journal_date_TABLE
journal_index_TABLE
journal_techeditor_TABLE
model_TABLE
model_site_TABLE
publ_TABLE
publ_author_TABLE
publ_body_TABLE
publ_contact_author_TABLE
publ_manuscript_TABLE
publ_manuscript_incl_extra_TABLE
publ_requested_TABLE
publ_section_TABLE
publication_TABLE
refine_TABLE
refine_diff_TABLE
refine_ls_TABLE
refine_ls_class_TABLE
refln_TABLE
reflns_TABLE
reflns_class_TABLE
reflns_scale_TABLE
reflns_shell_TABLE
space_group_TABLE
space_group_generator_TABLE
space_group_symop_TABLE
space_group_wyckoff_TABLE
structure_TABLE
valence_TABLE
valence_param_TABLE
valence_ref_TABLE
The top-level of the CIF domain ontology. It tries to ahead to the CIF methods dictionary definition language (DDLm) available on https://github.com/COMCIFS/cif_core.
Casper Welzel Andersen, EPFL
Emanuele Ghedini, University of Bologne
Francesca Lønstad Bleken, SINTEF
James Hester
Jesper Friis, SINTEF
Saulius Gražulis
Stuart Chalk
The contents have the same form as those of the attribute referenced by '_type.contents_referenced_id'.
ByReference
A class representing the content of a CIF file.
CIF_DATA
COLUMN
Size of an Array/Matrix/List expressed as a text string. The text string itself consists of zero or more non-negative integers separated by commas placed within bounding square brackets. Empty square brackets represent a list of unknown size.
Dimension
Case-insensitive sequence of ASCII alpha-numeric characters or underscore.
Name
Inclusive range of numerical values min:max.
Range
Uniform Resource Identifier reference as defined in RFC 3986 Section 4.1.
Uri
Version digit string of the form "<major>.<version>.<update>".
Version
Correspond to the '_type.dimension' data item.
_dimension
Name associated with a data item.
_name
Correspond to the '_type.contents' data item.
Type of CIF data value.
_datatype
Unit accociated to a data item.
_unit
Illustrative example of how the entity is used.
example
The CATEGORY of data items used to describe atomic information used in crystallographic structure studies.
ATOM
The CATEGORY of data items used to describe atom site information used in crystallographic structure studies.
ATOM_SITE
The CATEGORY of data items used to describe information which applies to all atom sites in a crystal structure.
ATOM_SITES
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.
ATOM_SITES_CARTN_TRANSFORM
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.
ATOM_SITES_FRACT_TRANSFORM
The CATEGORY of data items used to describe the anisotropic thermal parameters of the atomic sites in a crystal structure.
ATOM_SITE_ANISO
The CATEGORY of data items used to describe atomic type information used in crystallographic structure studies.
ATOM_TYPE
The CATEGORY of data items used to describe atomic scattering information used in crystallographic structure studies.
ATOM_TYPE_SCAT
The CATEGORY of data items used to record details about the creation and subsequent updating of the data block.
AUDIT
The CATEGORY of data items used for author(s) details.
AUDIT_AUTHOR
The CATEGORY of data items used to describe the role that authors took in the production of the dataset.
AUDIT_AUTHOR_ROLE
The CATEGORY of data items used describe dictionary versions by which data names in the current data block are conformant.
AUDIT_CONFORM
The CATEGORY of data items used for contact author(s) details.
AUDIT_CONTACT_AUTHOR
The CATEGORY of data items used to record details about the relationships between data blocks in the current CIF.
AUDIT_LINK
Data items in the AUDIT_SUPPORT category record details about the funding support for the data collected and analysed in the data set.
AUDIT_SUPPORT
The CATEGORY of data items used to describe the parameters of the crystal unit cell and their measurement.
CELL
The CATEGORY of data items used to describe the angles between the axes in the crystal unit cell.
CELL_MEASUREMENT
The CATEGORY of data items used to describe the reflection data used in the measurement of the crystal unit cell.
CELL_MEASUREMENT_REFLN
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.
CHEMICAL
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.
CHEMICAL_CONN_ATOM
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.
CHEMICAL_CONN_BOND
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 alphabetic 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
CHEMICAL_FORMULA
The CIF_CORE group contains the definitions of data items that are common to all domains of crystallographic studies.
CIF_CORE
Data items in the CITATION category record details about the literature cited as being relevant to the contents of the data block.
CITATION
Category of items describing citation author(s) details.
CITATION_AUTHOR
Category of items describing citation editor(s) details.
CITATION_EDITOR
The CATEGORY of data items used to record details of the computer programs used in the crystal structure analysis.
COMPUTING
The CATEGORY of data items recording database deposition.
DATABASE
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.
DATABASE_CODE
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.
DATABASE_RELATED
The DICTIONARY group encompassing the CORE DIFFRACTION data items defined and used with in the Crystallographic Information Framework (CIF).
DIFFRACTION
The CATEGORY of data items used to describe the diffraction experiment.
DIFFRN
The CATEGORY of data items which specify the attenuators used in the diffraction source.
DIFFRN_ATTENUATOR
The CATEGORY of data items which specify the detectors used in the in the measurement of diffraction intensities.
DIFFRN_DETECTOR
The CATEGORY of data items which specify the details of the diffraction measurement.
DIFFRN_MEASUREMENT
The CATEGORY of data items which specify the orientation of the crystal axes to the diffractometer goniometer.
DIFFRN_ORIENT
The CATEGORY of data items which specify the matrix specifying the orientation of the crystal axes to the diffractometer goniometer.
DIFFRN_ORIENT_MATRIX
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.
DIFFRN_ORIENT_REFLN
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.
DIFFRN_RADIATION
DIFFRN_RADIATION_WAVELENGTH
The CATEGORY of data items which specify the reflection measurements, prior to data reduction and merging.
DIFFRN_REFLN
The CATEGORY of data items which specify the overall reflection measurement information.
DIFFRN_REFLNS
The CATEGORY of data items which specify different classes of reflections in the raw measured diffraction data.
DIFFRN_REFLNS_CLASS
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|
DIFFRN_REFLNS_TRANSF_MATRIX
The CATEGORY of data items which specify the groups of reflections in the raw measured diffraction data with different relative scales.
DIFFRN_SCALE_GROUP
The CATEGORY of data items which specify information about the radiation source.
DIFFRN_SOURCE
The CATEGORY of data items which specify information about the standard reflections used in the diffraction measurement process.
DIFFRN_STANDARD
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.
DIFFRN_STANDARD_REFLN
The CATEGORY of data items used to enumerate the display parameters used in the discipline.
DISPLAY
The CATEGORY of data items used to enumerate the display colour codes used in the discipline.
DISPLAY_COLOUR
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..
EXPTL
The CATEGORY of data items used to specify the experimental details of the absorption measurements and corrections to the diffraction data.
EXPTL_ABSORPT
The CATEGORY of data items used to specify information about crystals used in the diffraction measurements.
EXPTL_CRYSTAL
The CATEGORY of ENUMERATION items used to specify information about the crystal colour and appearance.
EXPTL_CRYSTAL_APPEARANCE
The CATEGORY of data items which specify the dimensions of the crystal used in the diffraction measurements.
EXPTL_CRYSTAL_FACE
The crystallographic functions the invoked in the definition methods of CORE STRUCTURE data items defined and used with in the Crystallographic Information Framework (CIF).
FUNCTION
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.
GEOM
The CATEGORY of data items used to specify the geometry angles in the structural model as derived from the atomic sites.
GEOM_ANGLE
The CATEGORY of data items used to specify the geometry bonds in the structural model as derived from the atomic sites.
GEOM_BOND
The CATEGORY of data items used to specify the interatomic contact distances in the structural model.
GEOM_CONTACT
The CATEGORY of data items used to specify the hydrogen bond distances in the structural model as derived from atomic sites.
GEOM_HBOND
The CATEGORY of data items used to specify the torsion angles in the structural model as derived from the atomic sites.
GEOM_TORSION
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.
JOURNAL
Category of items recording co-editor details.
JOURNAL_COEDITOR
Category of items recording dates of publication processing.
JOURNAL_DATE
Category of items describing publication indices.
JOURNAL_INDEX
Category of items recording details of the technical editor processing this publication.
JOURNAL_TECHEDITOR
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.
MODEL
The CATEGORY of data items used to describe atomic sites and connections in the proposed atomic model.
MODEL_SITE
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.
PUBL
The DICTIONARY group encompassing the CORE PUBLICATION data items defined and used with in the Crystallographic Information Framework (CIF).
PUBLICATION
Category of data items recording the author information.
PUBL_AUTHOR
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.
PUBL_BODY
Category of items describing contact author(s) details.
PUBL_CONTACT_AUTHOR
Category of items describing the publication manuscript.
PUBL_MANUSCRIPT
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.
PUBL_MANUSCRIPT_INCL_EXTRA
CATEGORY of data items that enable the author to make specific requests to the journal office for processing.
PUBL_REQUESTED
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.
PUBL_SECTION
The CATEGORY of data items used to specify information about the refinement of the structural model.
REFINE
The CATEGORY of data items which specify the electron 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.
REFINE_DIFF
REFINE_LS
REFINE_LS_CLASS
The CATEGORY of data items used to describe the reflection data used in the refinement of a crystallographic structure model.
REFLN
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.
REFLNS
The CATEGORY of data items which specify the properties of reflections in specific classes of reflections.
REFLNS_CLASS
The CATEGORY of data items which specify the scales needed to place measured structure factor coefficients on the same absolute scale.
REFLNS_SCALE
The CATEGORY of data items which specify the information about reflections divided into shells bounded by d resolution limits.
REFLNS_SHELL
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.
SPACE_GROUP
The CATEGORY of data items used to list generators for the space group
SPACE_GROUP_GENERATOR
The CATEGORY of data items used to describe symmetry equivalent sites in the crystal unit cell.
SPACE_GROUP_SYMOP
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.
SPACE_GROUP_WYCKOFF
The DICTIONARY group encompassing the CORE STRUCTURE data items defined and used with in the Crystallographic Information Framework (CIF).
STRUCTURE
Shape3x4RealArray
Shape4RealArray
Shape4RealMatrix
The CATEGORY of items used to specify bond valence parameters used to calculate bond valences from bond lengths.
VALENCE
The CATEGORY of items for listing bond valences.
VALENCE_PARAM
The CATEGORY of items for listing valence references.
VALENCE_REF
atom_ROW
atom_site_ROW
atom_site_aniso_ROW
a parallel to x; b in the plane of x & y
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.
_atom_sites.Cartn_transform_axes
_atom_sites_Cartn_transform_axes
atom_sites_Cartn_transform_axes
atom_sites_Cartn_transform.axes
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.
_atom_sites.Cartn_transf_matrix[1][1]
_atom_sites_Cartn_tran_matrix_11
atom_sites_Cartn_transform_mat_11
atom_sites_Cartn_transform.mat_11
_atom_sites.Cartn_transf_matrix[1][2]
_atom_sites_Cartn_tran_matrix_12
atom_sites_Cartn_transform_mat_12
atom_sites_Cartn_transform.mat_12
_atom_sites.Cartn_transf_matrix[1][3]
_atom_sites_Cartn_tran_matrix_13
atom_sites_Cartn_transform_mat_13
atom_sites_Cartn_transform.mat_13
_atom_sites.Cartn_transf_matrix[2][1]
_atom_sites_Cartn_tran_matrix_21
atom_sites_Cartn_transform_mat_21
atom_sites_Cartn_transform.mat_21
_atom_sites.Cartn_transf_matrix[2][2]
_atom_sites_Cartn_tran_matrix_22
atom_sites_Cartn_transform_mat_22
atom_sites_Cartn_transform.mat_22
_atom_sites.Cartn_transf_matrix[2][3]
_atom_sites_Cartn_tran_matrix_23
atom_sites_Cartn_transform_mat_23
atom_sites_Cartn_transform.mat_23
_atom_sites.Cartn_transf_matrix[3][1]
_atom_sites_Cartn_tran_matrix_31
atom_sites_Cartn_transform_mat_31
atom_sites_Cartn_transform.mat_31
_atom_sites.Cartn_transf_matrix[3][2]
_atom_sites_Cartn_tran_matrix_32
atom_sites_Cartn_transform_mat_32
atom_sites_Cartn_transform.mat_32
_atom_sites.Cartn_transf_matrix[3][3]
_atom_sites_Cartn_tran_matrix_33
atom_sites_Cartn_transform_mat_33
atom_sites_Cartn_transform.mat_33
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.
atom_sites_Cartn_transform_matrix
atom_sites_Cartn_transform.matrix
_atom_sites.Cartn_transf_vector[1]
_atom_sites_Cartn_tran_vector_1
atom_sites_Cartn_transform_vec_1
atom_sites_Cartn_transform.vec_1
_atom_sites.Cartn_transf_vector[2]
_atom_sites_Cartn_tran_vector_2
atom_sites_Cartn_transform_vec_2
atom_sites_Cartn_transform.vec_2
_atom_sites.Cartn_transf_vector[3]
_atom_sites_Cartn_tran_vector_3
atom_sites_Cartn_transform_vec_3
atom_sites_Cartn_transform.vec_3
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.
atom_sites_Cartn_transform_vector
atom_sites_Cartn_transform.vector
atom_sites_ROW
atom_sites_cartn_transform_ROW
atom_sites_fract_transform_ROW
atom_type_ROW
atom_type_scat_ROW
audit_ROW
audit_author_ROW
audit_author_role_ROW
audit_conform_ROW
audit_contact_author_ROW
audit_link_ROW
audit_support_ROW
cell_ROW
cell_measurement_ROW
cell_measurement_refln_ROW
chemical_ROW
chemical_conn_atom_ROW
chemical_conn_bond_ROW
chemical_formula_ROW
cif_core_ROW
citation_ROW
citation_author_ROW
citation_editor_ROW
computing_ROW
database_ROW
database_code_ROW
database_related_ROW
diffraction_ROW
diffrn_ROW
diffrn_attenuator_ROW
diffrn_detector_ROW
diffrn_measurement_ROW
diffrn_orient_ROW
diffrn_orient_matrix_ROW
diffrn_orient_refln_ROW
diffrn_radiation_ROW
diffrn_radiation_wavelength_ROW
diffrn_refln_ROW
diffrn_reflns_ROW
diffrn_reflns_class_ROW
diffrn_reflns_transf_matrix_ROW
diffrn_scale_group_ROW
diffrn_source_ROW
diffrn_standard_ROW
diffrn_standard_refln_ROW
display_ROW
display_colour_ROW
exptl_ROW
exptl_absorpt_ROW
exptl_crystal_ROW
exptl_crystal_appearance_ROW
exptl_crystal_face_ROW
function_ROW
geom_ROW
geom_angle_ROW
geom_bond_ROW
geom_contact_ROW
geom_hbond_ROW
geom_torsion_ROW
journal_ROW
journal_coeditor_ROW
journal_date_ROW
journal_index_ROW
journal_techeditor_ROW
model_ROW
model_site_ROW
publ_ROW
publ_author_ROW
publ_body_ROW
publ_contact_author_ROW
publ_manuscript_ROW
publ_manuscript_incl_extra_ROW
publ_requested_ROW
publ_section_ROW
publication_ROW
refine_ROW
refine_diff_ROW
refine_ls_ROW
refine_ls_class_ROW
refln_ROW
reflns_ROW
reflns_class_ROW
reflns_scale_ROW
reflns_shell_ROW
space_group_ROW
coordinates of Wyckoff site with 2.. symmetry
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.
space_group_Wyckoff_coords_xyz
space_group_Wyckoff.coords_xyz
An arbitrary code that is unique to a particular Wyckoff position.
space_group_Wyckoff_id
space_group_Wyckoff.id
The Wyckoff letter associated with this position, as given in International Tables for Crystallography Volume A. The enumeration value '\a' corresponds 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.
space_group_Wyckoff_letter
space_group_Wyckoff.letter
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.
space_group_Wyckoff_multiplicity
space_group_Wyckoff.multiplicity
Site symmetry for the Wyckoff position 96f in space group No. 228, F d -3 c. The site-symmetry group is isomorphic to the point group 2 with the twofold axis along one of the {100} directions.
position 2b in space group No. 94, P 42 21 2
position 6b in space group No. 222, P n -3 n
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.
space_group_Wyckoff_site_symmetry
space_group_Wyckoff.site_symmetry
space_group_generator_ROW
space_group_symop_ROW
space_group_wyckoff_ROW
structure_ROW
valence_ROW
valence_param_ROW
valence_ref_ROW
A class representing a data block in a CIF file.
CIF_DATA_BLOCK
Floating-point imaginary number.
Imag
hasDateTimeData
hasFloatData
hasIntegerData
hasUriData
Shape4x4RealMatrix
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.
_atom_site_B_equiv_geom_mean
atom_site_B_equiv_geom_mean
atom_site.B_equiv_geom_mean
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.
_atom_site.B_equiv_geom_mean_esd
_atom_site_B_equiv_geom_mean_su
atom_site_B_equiv_geom_mean_su
atom_site.B_equiv_geom_mean_su
Isotropic atomic displacement parameter, or equivalent isotropic atomic displacement parameter, B(equiv), in angstroms squared, calculated from anisotropic temperature factor parameters. B(equiv) = (1/3) sum~i~[sum~j~(B^ij^ a*~i~ a*~j~ a~i~ a~j~)] a = the real-space cell lengths a* = the reciprocal-space cell lengths B^ij^ = 8 pi^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.
_atom_site_B_iso_or_equiv
atom_site_B_iso_or_equiv
atom_site.B_iso_or_equiv
Standard uncertainty of the isotropic atomic displacement parameter, or equivalent isotropic atomic displacement parameter, B(equiv), in angstroms squared, calculated from anisotropic temperature factor parameters.
_atom_site.B_iso_or_equiv_esd
_atom_site_B_iso_or_equiv_su
atom_site_B_iso_or_equiv_su
atom_site.B_iso_or_equiv_su
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.
_atom_site_Cartn_x
atom_site_Cartn_x
atom_site.Cartn_x
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.
_atom_site.Cartn_x_esd
_atom_site_Cartn_x_su
atom_site_Cartn_x_su
atom_site.Cartn_x_su
Vector of Cartesian (orthogonal angstrom) atom site coordinates.
atom_site_Cartn_xyz
atom_site.Cartn_xyz
_atom_site_Cartn_y
atom_site_Cartn_y
atom_site.Cartn_y
_atom_site.Cartn_y_esd
_atom_site_Cartn_y_su
atom_site_Cartn_y_su
atom_site.Cartn_y_su
_atom_site_Cartn_z
atom_site_Cartn_z
atom_site.Cartn_z
_atom_site.Cartn_z_esd
_atom_site_Cartn_z_su
atom_site_Cartn_z_su
atom_site.Cartn_z_su
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^
_atom_site_U_equiv_geom_mean
atom_site_U_equiv_geom_mean
atom_site.U_equiv_geom_mean
Standard uncertainty values (esds) of the U(equiv).
_atom_site.U_equiv_geom_mean_esd
_atom_site_U_equiv_geom_mean_su
atom_site_U_equiv_geom_mean_su
atom_site.U_equiv_geom_mean_su
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 lengths a* = the reciprocal-space cell lengths Ref: Fischer, R. X. & Tillmanns, E. (1988). Acta Cryst. C44, 775-776.
_atom_site_U_iso_or_equiv
atom_site_U_iso_or_equiv
atom_site.U_iso_or_equiv
Standard uncertainty values (esds) of the U(iso) or U(equiv).
_atom_site.U_iso_or_equiv_esd
_atom_site_U_iso_or_equiv_su
atom_site_U_iso_or_equiv_su
atom_site.U_iso_or_equiv_su
The Wyckoff symbol (letter) as listed in the space-group section of International Tables for Crystallography, Vol. A (1987).
_atom_site_Wyckoff_symbol
atom_site_Wyckoff_symbol
atom_site.Wyckoff_symbol
Code for type of atomic displacement parameters used for the site.
_atom_site.thermal_displace_type
_atom_site_adp_type
_atom_site_thermal_displace_type
atom_site_adp_type
atom_site.adp_type
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.
_atom_site.aniso_B[1][1]
_atom_site_aniso_B_11
_atom_site_anisotrop.B[1][1]
atom_site_aniso_B_11
atom_site_aniso.B_11
These are the standard uncertainty values (SU) for the standard form of the Bij 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 Bij calculation.
_atom_site.aniso_B[1][1]_esd
_atom_site_aniso_B_11_su
_atom_site_anisotrop.B[1][1]_esd
atom_site_aniso_B_11_su
atom_site_aniso.B_11_su
_atom_site.aniso_B[1][2]
_atom_site_aniso_B_12
_atom_site_anisotrop.B[1][2]
atom_site_aniso_B_12
atom_site_aniso.B_12
_atom_site.aniso_B[1][2]_esd
_atom_site_aniso_B_12_su
_atom_site_anisotrop.B[1][2]_esd
atom_site_aniso_B_12_su
atom_site_aniso.B_12_su
_atom_site.aniso_B[1][3]
_atom_site_aniso_B_13
_atom_site_anisotrop.B[1][3]
atom_site_aniso_B_13
atom_site_aniso.B_13
_atom_site.aniso_B[1][3]_esd
_atom_site_aniso_B_13_su
_atom_site_anisotrop.B[1][3]_esd
atom_site_aniso_B_13_su
atom_site_aniso.B_13_su
_atom_site.aniso_B[2][2]
_atom_site_aniso_B_22
_atom_site_anisotrop.B[2][2]
atom_site_aniso_B_22
atom_site_aniso.B_22
_atom_site.aniso_B[2][2]_esd
_atom_site_aniso_B_22_su
_atom_site_anisotrop.B[2][2]_esd
atom_site_aniso_B_22_su
atom_site_aniso.B_22_su
_atom_site.aniso_B[2][3]
_atom_site_aniso_B_23
_atom_site_anisotrop.B[2][3]
atom_site_aniso_B_23
atom_site_aniso.B_23
_atom_site.aniso_B[2][3]_esd
_atom_site_aniso_B_23_su
_atom_site_anisotrop.B[2][3]_esd
atom_site_aniso_B_23_su
atom_site_aniso.B_23_su
_atom_site.aniso_B[3][3]
_atom_site_aniso_B_33
_atom_site_anisotrop.B[3][3]
atom_site_aniso_B_33
atom_site_aniso.B_33
_atom_site.aniso_B[3][3]_esd
_atom_site_aniso_B_33_su
_atom_site_anisotrop.B[3][3]_esd
atom_site_aniso_B_33_su
atom_site_aniso.B_33_su
These are the standard anisotropic atomic displacement components in angstroms squared which appear in the structure factor term: T = exp{-2pi^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.
_atom_site.aniso_U[1][1]
_atom_site_aniso_U_11
_atom_site_anisotrop.U[1][1]
atom_site_aniso_U_11
atom_site_aniso.U_11
These are the standard uncertainty values (SU) for the standard form of the Uij 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 Uij calculation.
_atom_site.aniso_U[1][1]_esd
_atom_site_aniso_U_11_su
_atom_site_anisotrop.U[1][1]_esd
atom_site_aniso_U_11_su
atom_site_aniso.U_11_su
_atom_site.aniso_U[1][2]
_atom_site_aniso_U_12
_atom_site_anisotrop.U[1][2]
atom_site_aniso_U_12
atom_site_aniso.U_12
_atom_site.aniso_U[1][2]_esd
_atom_site_aniso_U_12_su
_atom_site_anisotrop.U[1][2]_esd
atom_site_aniso_U_12_su
atom_site_aniso.U_12_su
_atom_site.aniso_U[1][3]
_atom_site_aniso_U_13
_atom_site_anisotrop.U[1][3]
atom_site_aniso_U_13
atom_site_aniso.U_13
_atom_site.aniso_U[1][3]_esd
_atom_site_aniso_U_13_su
_atom_site_anisotrop.U[1][3]_esd
atom_site_aniso_U_13_su
atom_site_aniso.U_13_su
_atom_site.aniso_U[2][2]
_atom_site_aniso_U_22
_atom_site_anisotrop.U[2][2]
atom_site_aniso_U_22
atom_site_aniso.U_22
_atom_site.aniso_U[2][2]_esd
_atom_site_aniso_U_22_su
_atom_site_anisotrop.U[2][2]_esd
atom_site_aniso_U_22_su
atom_site_aniso.U_22_su
_atom_site.aniso_U[2][3]
_atom_site_aniso_U_23
_atom_site_anisotrop.U[2][3]
atom_site_aniso_U_23
atom_site_aniso.U_23
_atom_site.aniso_U[2][3]_esd
_atom_site_aniso_U_23_su
_atom_site_anisotrop.U[2][3]_esd
atom_site_aniso_U_23_su
atom_site_aniso.U_23_su
_atom_site.aniso_U[3][3]
_atom_site_aniso_U_33
_atom_site_anisotrop.U[3][3]
atom_site_aniso_U_33
atom_site_aniso.U_33
_atom_site.aniso_U[3][3]_esd
_atom_site_aniso_U_33_su
_atom_site_anisotrop.U[3][3]_esd
atom_site_aniso_U_33_su
atom_site_aniso.U_33_su
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.
_atom_site_aniso_label
_atom_site_anisotrop.id
atom_site_aniso_label
atom_site_aniso.label
The symmetric anisotropic atomic displacement matrix B.
atom_site_aniso_matrix_B
atom_site_aniso.matrix_B
The symmetric anisotropic atomic displacement matrix U.
atom_site_aniso_matrix_U
atom_site_aniso.matrix_U
Ratio of the maximum to minimum eigenvalues of the atomic displacement (thermal) ellipsoids.
_atom_site.aniso_ratio
_atom_site_aniso_ratio
_atom_site_anisotrop.ratio
atom_site_aniso_ratio
atom_site_aniso.ratio
This _atom_type.symbol code links the anisotropic atom parameters to the atom type data associated with this site and must match one of the _atom_type.symbol codes in this list.
_atom_site_aniso_type_symbol
_atom_site_anisotrop.type_symbol
atom_site_aniso_type_symbol
atom_site_aniso.type_symbol
ammonium nitrogen
hydroxyl oxygen
water oxygen
Number of hydrogen atoms attached to the atom at this site excluding any H atoms for which coordinates (measured or calculated) are given.
_atom_site_attached_hydrogens
atom_site_attached_hydrogens
atom_site.attached_hydrogens
The _atom_site.label of the atom site to which the 'geometry- calculated' atom site is attached.
_atom_site_calc_attached_atom
atom_site_calc_attached_atom
atom_site.calc_attached_atom
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.
_atom_site_calc_flag
atom_site_calc_flag
atom_site.calc_flag
This number links an atom site to the chemical connectivity list. It must match a number specified by _chemical_conn_atom.number.
_atom_site_chemical_conn_number
atom_site_chemical_conn_number
atom_site.chemical_conn_number
pop=1.0-pop(Zn3)
A description of the constraints applied to parameters at this site during refinement. See also _atom_site.refinement_flags and _refine_ls.number_constraints.
_atom_site_constraints
atom_site_constraints
atom_site.constraints
Ag/Si disordered
A description of special aspects of this site. See also _atom_site.refinement_flags.
_atom_site.details
_atom_site_description
atom_site_description
atom_site.description
disordered methyl assembly with groups 1 and 2
disordered sites independent of symmetry
disordered sites related by a mirror
A code which identifies a cluster of atoms that show long range positional 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.
_atom_site_disorder_assembly
atom_site_disorder_assembly
atom_site.disorder_assembly
symmetry-independent disordered site
unique disordered site in group 1
unique disordered site in group 2
A code that identifies a group of positionally 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) can be assigned to two or more groups. 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.
_atom_site_disorder_group
atom_site_disorder_group
atom_site.disorder_group
Atom site coordinates as fractions of the cell length values.
_atom_site_fract_x
atom_site_fract_x
atom_site.fract_x
Standard uncertainty value of the atom site coordinates as fractions of the cell length values.
_atom_site.fract_x_esd
_atom_site_fract_x_su
atom_site_fract_x_su
atom_site.fract_x_su
Vector of atom site coordinates projected onto the crystal unit cell as fractions of the cell lengths.
atom_site_fract_xyz
atom_site.fract_xyz
_atom_site_fract_y
atom_site_fract_y
atom_site.fract_y
_atom_site.fract_y_esd
_atom_site_fract_y_su
atom_site_fract_y_su
atom_site.fract_y_su
_atom_site_fract_z
atom_site_fract_z
atom_site.fract_z
_atom_site.fract_z_esd
_atom_site_fract_z_su
atom_site_fract_z_su
atom_site.fract_z_su
C12
C_a_phe_83_a_0
Ca3g28
Fe3+17
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.
_atom_site.id
_atom_site_label
atom_site_label
atom_site.label
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.
_atom_site_label_component_0
atom_site_label_component_0
atom_site.label_component_0
See label_component_0 description.
_atom_site_label_component_1
atom_site_label_component_1
atom_site.label_component_1
_atom_site_label_component_2
atom_site_label_component_2
atom_site.label_component_2
_atom_site_label_component_3
atom_site_label_component_3
atom_site.label_component_3
_atom_site_label_component_4
atom_site_label_component_4
atom_site.label_component_4
_atom_site_label_component_5
atom_site_label_component_5
atom_site.label_component_5
_atom_site_label_component_6
atom_site_label_component_6
atom_site.label_component_6
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).
_atom_site_occupancy
atom_site_occupancy
atom_site.occupancy
Standard uncertainty of the fraction of the atom type present at this site.
_atom_site.occupancy_esd
_atom_site_occupancy_su
atom_site_occupancy_su
atom_site.occupancy_su
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.
_atom_site_refinement_flags
atom_site_refinement_flags
atom_site.refinement_flags
A code which indicates the refinement restraints or constraints applied to the atomic displacement parameters of this site.
_atom_site_refinement_flags_adp
atom_site_refinement_flags_adp
atom_site.refinement_flags_adp
A code which indicates the refinement restraints or constraints applied to the occupancy of this site.
_atom_site_refinement_flags_occupancy
atom_site_refinement_flags_occupancy
atom_site.refinement_flags_occupancy
A code which indicates the refinement restraints or constraints applied to the positional coordinates of this site.
_atom_site_refinement_flags_posn
atom_site_refinement_flags_posn
atom_site.refinement_flags_posn
restrained to planar ring
A description of restraints applied to specific parameters at this site during refinement. See also _atom_site.refinement_flags and _refine_ls.number_restraints.
_atom_site_restraints
atom_site_restraints
atom_site.restraints
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.
_atom_site.symmetry_multiplicity
_atom_site_site_symmetry_multiplicity
_atom_site_symmetry_multiplicity
atom_site_site_symmetry_multiplicity
atom_site.site_symmetry_multiplicity
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
_atom_site_site_symmetry_order
atom_site_site_symmetry_order
atom_site.site_symmetry_order
The symmetric anisotropic atomic displacement tensor beta[I,J] appears in a structure factor expression as: t = exp -[ beta11 h h + ............ 2 beta23 k l ] It is related to the adp matrices U(IJ) and B(IJ) as follows: t = exp -2pi**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* )
atom_site_tensor_beta
atom_site.tensor_beta
Cu2+
O1-
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.
_atom_site_type_symbol
atom_site_type_symbol
atom_site.type_symbol
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.
_atom_sites.fract_transform_axes
_atom_sites_fract_transform_axes
atom_sites_fract_transform_axes
atom_sites_fract_transform.axes
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.
_atom_sites.fract_transf_matrix[1][1]
_atom_sites_fract_tran_matrix_11
atom_sites_fract_transform_mat_11
atom_sites_fract_transform.mat_11
_atom_sites.fract_transf_matrix[1][2]
_atom_sites_fract_tran_matrix_12
atom_sites_fract_transform_mat_12
atom_sites_fract_transform.mat_12
_atom_sites.fract_transf_matrix[1][3]
_atom_sites_fract_tran_matrix_13
atom_sites_fract_transform_mat_13
atom_sites_fract_transform.mat_13
_atom_sites.fract_transf_matrix[2][1]
_atom_sites_fract_tran_matrix_21
atom_sites_fract_transform_mat_21
atom_sites_fract_transform.mat_21
_atom_sites.fract_transf_matrix[2][2]
_atom_sites_fract_tran_matrix_22
atom_sites_fract_transform_mat_22
atom_sites_fract_transform.mat_22
_atom_sites.fract_transf_matrix[2][3]
_atom_sites_fract_tran_matrix_23
atom_sites_fract_transform_mat_23
atom_sites_fract_transform.mat_23
_atom_sites.fract_transf_matrix[3][1]
_atom_sites_fract_tran_matrix_31
atom_sites_fract_transform_mat_31
atom_sites_fract_transform.mat_31
_atom_sites.fract_transf_matrix[3][2]
_atom_sites_fract_tran_matrix_32
atom_sites_fract_transform_mat_32
atom_sites_fract_transform.mat_32
_atom_sites.fract_transf_matrix[3][3]
_atom_sites_fract_tran_matrix_33
atom_sites_fract_transform_mat_33
atom_sites_fract_transform.mat_33
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.
atom_sites_fract_transform_matrix
atom_sites_fract_transform.matrix
_atom_sites.fract_transf_vector[1]
_atom_sites_fract_tran_vector_1
atom_sites_fract_transform_vec_1
atom_sites_fract_transform.vec_1
_atom_sites.fract_transf_vector[2]
_atom_sites_fract_tran_vector_2
atom_sites_fract_transform_vec_2
atom_sites_fract_transform.vec_2
_atom_sites.fract_transf_vector[3]
_atom_sites_fract_tran_vector_3
atom_sites_fract_transform_vec_3
atom_sites_fract_transform.vec_3
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.
atom_sites_fract_transform_vector
atom_sites_fract_transform.vector
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 Us\'on, 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.
_atom_sites_solution_hydrogens
atom_sites_solution_hydrogens
atom_sites.solution_hydrogens
_atom_sites_solution_primary
atom_sites_solution_primary
atom_sites.solution_primary
_atom_sites_solution_secondary
atom_sites_solution_secondary
atom_sites.solution_secondary
Information about atomic coordinates not coded elsewhere in the CIF.
_atom_sites_special_details
atom_sites_special_details
atom_sites.special_details
Mass percentage of this atom type derived from chemical analysis.
_atom_type.analytical_mass_%
_atom_type_analytical_mass_%
atom_type_analytical_mass_percent
atom_type.analytical_mass_percent
Mass of this atom type.
atom_type_atomic_mass
atom_type.atomic_mass
Atomic number of this atom type.
atom_type_atomic_number
atom_type.atomic_number
deuterium
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.
_atom_type_description
atom_type_description
atom_type.description
The display colour assigned to this atom type. Note that the possible colours are enumerated in the display_colour list category of items.
atom_type_display_colour
atom_type.display_colour
Number of electrons in this atom type.
atom_type_electron_count
atom_type.electron_count
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.
atom_type_element_symbol
atom_type.element_symbol
Value is a unique key to a set of ATOM_TYPE items in a looped list.
atom_type_key
atom_type.key
Total number of atoms of this atom type in the unit cell.
_atom_type_number_in_cell
atom_type_number_in_cell
atom_type.number_in_cell
Formal oxidation state of this atom type in the structure.
_atom_type_oxidation_number
atom_type_oxidation_number
atom_type.oxidation_number
The effective intra-molecular bonding radius of this atom type.
_atom_type_radius_bond
atom_type_radius_bond
atom_type.radius_bond
The effective inter-molecular bonding radius of this atom type.
_atom_type_radius_contact
atom_type_radius_contact
atom_type.radius_contact
The set of data items used to define Cromer-Mann coefficients for generation of X-ray scattering factors. 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
_atom_type.scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a1
atom_type_scat_Cromer_Mann_a1
atom_type_scat.Cromer_Mann_a1
_atom_type.scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a2
atom_type_scat_Cromer_Mann_a2
atom_type_scat.Cromer_Mann_a2
_atom_type.scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a3
atom_type_scat_Cromer_Mann_a3
atom_type_scat.Cromer_Mann_a3
_atom_type.scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_a4
atom_type_scat_Cromer_Mann_a4
atom_type_scat.Cromer_Mann_a4
_atom_type.scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b1
atom_type_scat_Cromer_Mann_b1
atom_type_scat.Cromer_Mann_b1
_atom_type.scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b2
atom_type_scat_Cromer_Mann_b2
atom_type_scat.Cromer_Mann_b2
_atom_type.scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b3
atom_type_scat_Cromer_Mann_b3
atom_type_scat.Cromer_Mann_b3
_atom_type.scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_b4
atom_type_scat_Cromer_Mann_b4
atom_type_scat.Cromer_Mann_b4
_atom_type.scat_Cromer_Mann_c
_atom_type_scat_Cromer_Mann_c
atom_type_scat_Cromer_Mann_c
atom_type_scat.Cromer_Mann_c
The set of Cromer-Mann coefficients for generating X-ray scattering factors. [ a1, b1, a2, b2, a3, b3, a4, b4, c] Ref: International Tables for Crystallography, Vol. C (1991) Table 6.1.1.4
atom_type_scat_Cromer_Mann_coeffs
atom_type_scat.Cromer_Mann_coeffs
The anomalous dispersion scattering factor in its complex form for this atom type and radiation by _diffrn_radiation_wavelength.value
atom_type_scat_dispersion
atom_type_scat.dispersion
The imaginary component of the anomalous dispersion scattering factors for this atom type and radiation by _diffrn_radiation_wavelength.value
_atom_type.scat_dispersion_imag
_atom_type_scat_dispersion_imag
atom_type_scat_dispersion_imag
atom_type_scat.dispersion_imag
The imaginary component of the anomalous dispersion scattering factors for this atom type and Cu K alpha radiation
atom_type_scat_dispersion_imag_cu
atom_type_scat.dispersion_imag_cu
The imaginary component of the anomalous dispersion scattering factors for this atom type and Mo K alpha radiation
atom_type_scat_dispersion_imag_mo
atom_type_scat.dispersion_imag_mo
The real component of the anomalous dispersion scattering factors for this atom type and radiation by _diffrn_radiation_wavelength.value
_atom_type.scat_dispersion_real
_atom_type_scat_dispersion_real
atom_type_scat_dispersion_real
atom_type_scat.dispersion_real
The real component of the anomalous dispersion scattering factors for this atom type and Cu K alpha radiation
atom_type_scat_dispersion_real_cu
atom_type_scat.dispersion_real_cu
The real component of the anomalous dispersion scattering factors for this atom type and Mo K alpha radiation
atom_type_scat_dispersion_real_mo
atom_type_scat.dispersion_real_mo
International Tables Vol. IV Table 2.3.1
Reference to source of real and imaginary dispersion corrections for scattering factors used for this atom type.
_atom_type.scat_dispersion_source
_atom_type_scat_dispersion_source
atom_type_scat_dispersion_source
atom_type_scat.dispersion_source
The set of data items used to define Fox et al. coefficients for generation of high angle (s >2.0) X-ray scattering factors. Ref: International Tables for Crystallography, Vol. C (1991) Table 6.1.1.5
atom_type_scat_hi_ang_Fox_c0
atom_type_scat.hi_ang_Fox_c0
atom_type_scat_hi_ang_Fox_c1
atom_type_scat.hi_ang_Fox_c1
atom_type_scat_hi_ang_Fox_c2
atom_type_scat.hi_ang_Fox_c2
atom_type_scat_hi_ang_Fox_c3
atom_type_scat.hi_ang_Fox_c3
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
atom_type_scat_hi_ang_Fox_coeffs
atom_type_scat.hi_ang_Fox_coeffs
The bound coherent scattering length for the atom type at the isotopic composition used for the diffraction experiment.
_atom_type.scat_length_neutron
_atom_type_scat_length_neutron
atom_type_scat_length_neutron
atom_type_scat.length_neutron
International Tables Vol. IV Table 2.4.6B
Reference to source of scattering factors used for this atom type.
_atom_type.scat_source
_atom_type_scat_source
atom_type_scat_source
atom_type_scat.source
The identity of the atom specie(s) representing this atom type. See _atom_type.symbol for further details.
_atom_type_scat_symbol
atom_type_scat_symbol
atom_type_scat.symbol
List of scattering factors as a function of sin theta on lambda. List has the form [[<stol value 1> <scatfac 1>] [<stol value 2> <scatfac 2>] ....] in increments of 0.01, increasing from 0.0.
_atom_type.scat_versus_stol_list
_atom_type_scat_versus_stol_list
atom_type_scat_versus_stol_list
atom_type_scat.versus_stol_list
FeNi
dummy
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.
_atom_type_symbol
atom_type_symbol
atom_type.symbol
Department Institute Street City and postcode COUNTRY
The address of an author of this data block. If there are multiple authors, _audit_author.address is looped with _audit_author.name.
_audit_author_address
audit_author_address
audit_author.address
Arbitrary identifier for this author
audit_author_id
audit_author.id
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 (http://orcid.org).
audit_author_id_orcid
audit_author.id_orcid
Bleary, Percival R.
M\"uller, H.A.
O'Neil, F.K.
Ross II, C.R.
Simonov, Yu.A.
Van den Bossche, G.
Yang, D.-L.
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).
_audit_author_name
audit_author_name
audit_author.name
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.
audit_author_role_id
audit_author_role.id
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
audit_author_role_role
audit_author_role.role
Description of the contribution of the author identified by _audit_author_role.id.
audit_author_role_special_details
audit_author_role.special_details
A unique block code identifier for each revision.
_audit.revision_id
_audit_block_code
audit_block_code
audit.block_code
The digital object identifier (DOI) registered to identify the data set publication represented by the current datablock. This can be used as a unique identifier for the datablock 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 http://www.doi.org).
audit_block_doi
audit.block_doi
File name or uniform resource locator (URL) where the conformant data dictionary resides.
_audit_conform_dict_location
audit_conform_dict_location
audit_conform.dict_location
Name identifying highest-level data dictionary defining data names used in this file.
_audit_conform_dict_name
audit_conform_dict_name
audit_conform.dict_name
Code for the version of data dictionary defining data names used in this file.
_audit_conform_dict_version
audit_conform_dict_version
audit_conform.dict_version
The mailing address of the author of the data block to whom correspondence should be addressed.
_audit_contact_author_address
audit_contact_author_address
audit_contact_author.address
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.
_audit_contact_author_email
audit_contact_author_email
audit_contact_author.email
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.
_audit_contact_author_fax
audit_contact_author_fax
audit_contact_author.fax
audit_contact_author_id
audit_contact_author.id
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).
_audit_contact_author
_audit_contact_author_name
audit_contact_author_name
audit_contact_author.name
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.
_audit_contact_author_phone
audit_contact_author_phone
audit_contact_author.phone
The timestamp of the data revision.
_audit_creation_date
audit_creation_date
audit.creation_date
spawned by the program QBEE
A description of how the revision was applied to the data.
_audit_creation_method
audit_creation_method
audit.creation_method
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.
_audit_link_block_code
audit_link_block_code
audit_link.block_code
Description of the relationship of the referenced data block to the current one.
_audit_link_block_description
audit_link_block_description
audit_link.block_description
This dataname identifies the type of information contained in the datablock. 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 datablock conforms to (see _audit_conform.dict_name).
audit_schema
audit.schema
The award number associated with this source of support.
audit_support_award_number
audit_support.award_number
The recipient of the support. May be an individual or institution.
audit_support_award_recipient
audit_support.award_recipient
Type or kind of award.
audit_support_award_type
audit_support.award_type
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://github.com/CrossRef/open-funder-registry)
audit_support_funding_organization
audit_support.funding_organization
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).
audit_support_funding_organization_doi
audit_support.funding_organization_doi
An arbitrary unique identifier for each source of support for the data collected and analysed in the data block.
audit_support_id
audit_support.id
1990-07-15 Updated by Co-editor
A description of the revision applied to the data.
_audit_update_record
audit_update_record
audit.update_record
The angle between the bounding cell axes.
_cell_angle_alpha
cell_angle_alpha
cell.angle_alpha
Standard uncertainty of the angle between the bounding cell axes.
_cell.angle_alpha_esd
_cell_angle_alpha_su
cell_angle_alpha_su
cell.angle_alpha_su
_cell_angle_beta
cell_angle_beta
cell.angle_beta
_cell.angle_beta_esd
_cell_angle.beta_su
_cell_angle_beta_su
cell_angle_beta_su
cell.angle_beta_su
_cell_angle_gamma
cell_angle_gamma
cell.angle_gamma
_cell.angle_gamma_esd
_cell_angle.gamma_su
_cell_angle_gamma_su
cell_angle_gamma_su
cell.angle_gamma_su
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.
cell_atomic_mass
cell.atomic_mass
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 -2pi**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 - ( beta11 h h + ............ 2 beta23 k l ) The conversion of the U or B matrices to the beta matrix beta = C U C = C B C /8pi**2 where C is conversion matrix defined here.
cell_convert_Uij_to_betaij
cell.convert_Uij_to_betaij
The reciprocal space matrix for converting the isotropic Uiso atomic displacement parameter to the anisotropic matrix Uij. | 1 cos(gamma*) cos(beta*) | U[i,j] = Uiso * | cos(gamma*) 1 cos(alpha*) | | cos(beta*) cos(alpha*) 1 |
cell_convert_Uiso_to_Uij
cell.convert_Uiso_to_Uij
The number of the formula units in the unit cell as specified by _chemical_formula.structural, _chemical_formula.moiety or _chemical_formula.sum.
_cell_formula_units_Z
cell_formula_units_Z
cell.formula_units_Z
The length of each cell axis.
_cell_length_a
cell_length_a
cell.length_a
Standard uncertainty of the length of each cell axis.
_cell.length_a_esd
_cell_length_a_su
cell_length_a_su
cell.length_a_su
_cell_length_b
cell_length_b
cell.length_b
_cell.length_b_esd
_cell_length_b_su
cell_length_b_su
cell.length_b_su
_cell_length_c
cell_length_c
cell.length_c
_cell.length_c_esd
_cell_length_c_su
cell_length_c_su
cell.length_c_su
The pressure at which the unit-cell parameters were measured (not the pressure used to synthesize the sample).
_cell_measurement_pressure
cell_measurement_pressure
cell_measurement.pressure
Standard uncertainty of the pressure at which the unit-cell parameters were measured.
_cell_measurement.pressure_esd
_cell_measurement_pressure_su
cell_measurement_pressure_su
cell_measurement.pressure_su
X-ray tube
neutron
synchrotron
Description of the radiation used to measure the unit-cell data.
_cell_measurement_radiation
cell_measurement_radiation
cell_measurement.radiation
Miller indices of a reflection used to measure the unit cell.
cell_measurement_refln_hkl
cell_measurement_refln.hkl
The index of a reciprocal space vector.
_cell_measurement_refln_index_h
cell_measurement_refln_index_h
cell_measurement_refln.index_h
_cell_measurement_refln_index_k
cell_measurement_refln_index_k
cell_measurement_refln.index_k
_cell_measurement_refln_index_l
cell_measurement_refln_index_l
cell_measurement_refln.index_l
Theta angle of reflection used to measure the crystal unit cell.
_cell_measurement_refln_theta
cell_measurement_refln_theta
cell_measurement_refln.theta
Total number of reflections used to determine the unit cell. The reflections may be specified as cell_measurement_refln items.
_cell_measurement_reflns_used
cell_measurement_reflns_used
cell_measurement.reflns_used
The temperature at which the unit-cell parameters were measured (not the temperature of synthesis).
_cell_measurement.temp
_cell_measurement_temp
_cell_measurement_temperature
cell_measurement_temperature
cell_measurement.temperature
Standard uncertainty of the temperature of at which the unit-cell parameters were measured.
_cell_measurement.temp_esd
_cell_measurement_temp_su
cell_measurement_temperature_su
cell_measurement.temperature_su
Maximum theta scattering angle of reflections used to measure the crystal unit cell.
_cell_measurement_theta_max
cell_measurement_theta_max
cell_measurement.theta_max
Minimum theta scattering angle of reflections used to measure the crystal unit cell.
_cell_measurement_theta_min
cell_measurement_theta_min
cell_measurement.theta_min
Wavelength of the radiation used to measure the unit cell. If this is not specified, the wavelength is assumed to be the same as that given in _diffrn_radiation_wavelength.value
_cell_measurement_wavelength
cell_measurement_wavelength
cell_measurement.wavelength
The direct space (covariant) metric tensor used to transform vectors and coordinates from real (direct) to reciprocal space.
cell_metric_tensor
cell.metric_tensor
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.
cell_orthogonal_matrix
cell.orthogonal_matrix
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.
_cell_reciprocal_angle_alpha
cell_reciprocal_angle_alpha
cell.reciprocal_angle_alpha
Standard uncertainty of the reciprocal of the angle between _cell.length_b and _cell.length_c.
_cell.reciprocal_angle_alpha_esd
_cell_reciprocal_angle_alpha_su
cell_reciprocal_angle_alpha_su
cell.reciprocal_angle_alpha_su
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.
_cell_reciprocal_angle_beta
cell_reciprocal_angle_beta
cell.reciprocal_angle_beta
Standard uncertainty of the reciprocal of the angle between _cell.length_a and _cell.length_c.
_cell.reciprocal_angle_beta_esd
_cell_reciprocal_angle_beta_su
cell_reciprocal_angle_beta_su
cell.reciprocal_angle_beta_su
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.
_cell_reciprocal_angle_gamma
cell_reciprocal_angle_gamma
cell.reciprocal_angle_gamma
Standard uncertainty of the reciprocal of the angle between _cell.length_a and _cell.length_b.
_cell.reciprocal_angle_gamma_esd
_cell_reciprocal_angle_gamma_su
cell_reciprocal_angle_gamma_su
cell.reciprocal_angle_gamma_su
Reciprocal of the _cell.length_a.
_cell_reciprocal_length_a
cell_reciprocal_length_a
cell.reciprocal_length_a
Standard uncertainty of the reciprocal of the _cell.length_a.
_cell.reciprocal_length_a_esd
_cell_reciprocal_length_a_su
cell_reciprocal_length_a_su
cell.reciprocal_length_a_su
Reciprocal of the _cell.length_b.
_cell_reciprocal_length_b
cell_reciprocal_length_b
cell.reciprocal_length_b
Standard uncertainty of the reciprocal of the _cell.length_b.
_cell.reciprocal_length_b_esd
_cell_reciprocal_length_b_su
cell_reciprocal_length_b_su
cell.reciprocal_length_b_su
Reciprocal of the _cell.length_c.
_cell_reciprocal_length_c
cell_reciprocal_length_c
cell.reciprocal_length_c
Standard uncertainty of the reciprocal of the _cell.length_c.
_cell.reciprocal_length_c_esd
_cell_reciprocal_length_c_su
cell_reciprocal_length_c_su
cell.reciprocal_length_c_su
The reciprocal (contravariant) metric tensor used to transform vectors and coordinates from reciprocal space to real (direct) space.
cell_reciprocal_metric_tensor
cell.reciprocal_metric_tensor
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
cell_reciprocal_orthogonal_matrix
cell.reciprocal_orthogonal_matrix
Reciprocal of the _cell.vector_a.
cell_reciprocal_vector_a
cell.reciprocal_vector_a
Reciprocal of the _cell.vector_b.
cell_reciprocal_vector_b
cell.reciprocal_vector_b
Reciprocal of the _cell.vector_c.
cell_reciprocal_vector_c
cell.reciprocal_vector_c
Description of special aspects of the cell choice, noting possible alternative settings.
_cell.details
_cell_special_details
cell_special_details
cell.special_details
The cell vector along the x axis.
cell_vector_a
cell.vector_a
The cell vector along the y axis.
cell_vector_b
cell.vector_b
The cell vector along the z axis.
cell_vector_c
cell.vector_c
Volume of the crystal unit cell.
_cell_volume
cell_volume
cell.volume
Standard uncertainty of the volume of the crystal unit cell.
_cell.volume_esd
_cell_volume_su
cell_volume_su
cell.volume_su
Necessary conditions for this assignment are given by Flack, H. D. & Bernardinelli, G. (1999). Acta Cryst. A55, 908-915. (http://www.iucr.org/paper?sh0129) Flack, H. D. & Bernardinelli, G. (2000). J. Appl. Cryst. 33, 1143-1148. (http://www.iucr.org/paper?ks0021)
_chemical_absolute_configuration
chemical_absolute_configuration
chemical.absolute_configuration
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.
_chemical_compound_source
chemical_compound_source
chemical.compound_source
Total number of connected atoms excluding terminal hydrogen atoms.
_chemical_conn_atom_NCA
chemical_conn_atom_NCA
chemical_conn_atom.NCA
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.
_chemical_conn_atom_NH
chemical_conn_atom_NH
chemical_conn_atom.NH
The net integer charge assigned to this atom. This is the formal charge assignment normally found in chemical diagrams.
_chemical_conn_atom_charge
chemical_conn_atom_charge
chemical_conn_atom.charge
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.
_chemical_conn_atom_display_x
chemical_conn_atom_display_x
chemical_conn_atom.display_x
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.
_chemical_conn_atom_display_y
chemical_conn_atom_display_y
chemical_conn_atom.display_y
The chemical sequence number to be associated with this atom.
_chemical_conn_atom_number
chemical_conn_atom_number
chemical_conn_atom.number
A code identifying the atom type.
_chemical_conn_atom_type_symbol
chemical_conn_atom_type_symbol
chemical_conn_atom.type_symbol
Index id of first atom in a bond connecting two atom sites.
_chem_comp_bond.atom_id_1
_chemical_conn_bond_atom_1
chemical_conn_bond_atom_1
chemical_conn_bond.atom_1
Index id of second atom in a bond connecting two atom sites.
_chem_comp_bond.atom_id_2
_chemical_conn_bond_atom_2
chemical_conn_bond_atom_2
chemical_conn_bond.atom_2
The value that should be taken as the target for the chemical bond associated with the specified atoms, expressed as a distance.
_chem_comp_bond.value_dist
chemical_conn_bond_distance
chemical_conn_bond.distance
Unique identifier for the bond.
_chemical_conn_bond.id
chemical_conn_bond_id
chemical_conn_bond.id
Code for the chemical bond type.
_chem_comp_bond.value_order
_chemical_conn_bond_type
chemical_conn_bond_type
chemical_conn_bond.type
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. http://www.chem.qmul.ac.uk/iupac/stereo/index.html
_chemical_enantioexcess_bulk
chemical_enantioexcess_bulk
chemical.enantioexcess_bulk
Technique used to determine the enantioexcess of the bulk compound.
_chemical_enantioexcess_bulk_technique
chemical_enantioexcess_bulk_technique
chemical.enantioexcess_bulk_technique
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. http://www.chem.qmul.ac.uk/iupac/stereo/index.html
_chemical_enantioexcess_crystal
chemical_enantioexcess_crystal
chemical.enantioexcess_crystal
Technique used to determine the enantioexcess of the crystal.
_chemical_enantioexcess_crystal_technique
chemical_enantioexcess_crystal_technique
chemical.enantioexcess_crystal_technique
Formula determined by standard chemical analysis including trace elements. Parentheses are used only for standard uncertainties (su's).
_chemical_formula_analytical
chemical_formula_analytical
chemical_formula.analytical
[Co Re (C12 H22 P)2 (C O)6].0.5C H3 O H
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.
_chemical_formula_iupac
chemical_formula_iupac
chemical_formula.iupac
(Cd 2+)3, (C6 N6 Cr 3-)2, 2(H2 O)
C12 H16 N2 O6, 5(H2 O1)
C12 H17 N4 O S 1+, C6 H2 N3 O7 1-
C7 H4 Cl Hg N O3 S
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.
_chemical_formula_moiety
chemical_formula_moiety
chemical_formula.moiety
(Pt (N H3)2 (C5 H7 N3 O)2) (Cl O4)2
Ca ((Cl O3)2 O)2 (H2 O)6
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).
_chemical_formula_structural
chemical_formula_structural
chemical_formula.structural
C18 H19 N7 O8 S
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.
_chemical_formula_sum
chemical_formula_sum
chemical_formula.sum
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.
_chemical_formula_weight
chemical_formula_weight
chemical_formula.weight
Formula mass measured by a non-diffraction experiment.
_chemical_formula_weight_meas
chemical_formula_weight_meas
chemical_formula.weight_meas
naphthalene
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. http://www.iupac.org/inchi/
_chemical_identifier_inchi
chemical_identifier_inchi
chemical.identifier_inchi
InChIKey=OROGSEYTTFOCAN-DNJOTXNNBG
codeine
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 http://www.iupac.org/inchi/
_chemical_identifier_inchi_key
chemical_identifier_inchi_key
chemical.identifier_inchi_key
Version number of the InChI standard to which the associated chemical identifier string applies.
_chemical_identifier_inchi_version
chemical_identifier_inchi_version
chemical.identifier_inchi_version
The temperature at which a crystalline solid changes to a liquid.
_chemical_melting_point
chemical_melting_point
chemical.melting_point
A temperature above which the melting point lies. _chemical.melting_point should be used in preference where possible.
_chemical_melting_point_gt
chemical_melting_point_gt
chemical.melting_point_gt
A temperature below which the melting point lies. _chemical.melting_point should be used in preference where possible.
_chemical_melting_point_lt
chemical_melting_point_lt
chemical.melting_point_lt
Trivial name by which the compound is commonly known.
_chemical_name_common
chemical_name_common
chemical.name_common
Mineral name accepted by the International Mineralogical Association. Use only for natural minerals.
_chemical_name_mineral
chemical_name_mineral
chemical.name_mineral
Commonly used structure-type name. Usually only applied to minerals or inorganic compounds.
_chemical_name_structure_type
chemical_name_structure_type
chemical.name_structure_type
IUPAC or Chemical Abstracts full name of compound.
_chemical_name_systematic
chemical_name_systematic
chemical.name_systematic
The optical rotation in solution of the compound is specified in the following format: '[\a]^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.\a/(l.c), where \a 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.
_chemical_optical_rotation
chemical_optical_rotation
chemical.optical_rotation
antibiotic activity against Bacillus subtilis (ATCC 6051) but no significant activity against Candida albicans (ATCC 14053), Aspergillus flavus (NRRL 6541) & Fusarium verticillioides (NRRL 25457)
diverse biological activities including use as a laxative and strong antibacterial activity against S. aureus and weak activity against cyclooxygenase-1 (COX-1)
low toxicity against Drosophila melanogaster
no influenza A virus sialidase inhibitory & plaque reduction activities
weakly potent lipoxygenase nonredox inhibitor
A description of the biological properties of the material.
_chemical_properties_biological
chemical_properties_biological
chemical.properties_biological
air-sensitive
deliquescent
ferromagnetic at low temperature
hygroscopic
moisture-sensitive
oxygen-sensitive
paramagnetic and thermochromic
photo-sensitive
pyrophoric
semiconductor
A description of the physical properties of the material.
_chemical_properties_physical
chemical_properties_physical
chemical.properties_physical
The temperature at which a crystalline solid decomposes.
_chemical_temperature_decomposition
chemical_temperature_decomposition
chemical.temperature_decomposition
The temperature above which a crystalline solid decomposes. _chemical.temperature_decomposition should be used in preference.
_chemical_temperature_decomposition_gt
chemical_temperature_decomposition_gt
chemical.temperature_decomposition_gt
The temperature below which a crystalline solid decomposes. _chemical.temperature_decomposition should be used in preference.
_chemical_temperature_decomposition_lt
chemical_temperature_decomposition_lt
chemical.temperature_decomposition_lt
Standard uncertainty of the temperature at which a crystalline solid decomposes.
_chemical.temperature_decomposition_esd
_chemical_temperature_decomposition_su
chemical_temperature_decomposition_su
chemical.temperature_decomposition_su
The temperature at which a crystalline solid sublimates.
_chemical_temperature_sublimation
chemical_temperature_sublimation
chemical.temperature_sublimation
The temperature above which a crystalline solid sublimates. _chemical.temperature_sublimation should be used in preference.
_chemical_temperature_sublimation_gt
chemical_temperature_sublimation_gt
chemical.temperature_sublimation_gt
The temperature below which a crystalline solid sublimates. _chemical.temperature_sublimation should be used in preference.
_chemical_temperature_sublimation_lt
chemical_temperature_sublimation_lt
chemical.temperature_sublimation_lt
Standard uncertainty of the temperature at which a crystalline solid sublimates.
_chemical.temperature_sublimation_esd
_chemical_temperature_sublimation_su
chemical_temperature_sublimation_su
chemical.temperature_sublimation_su
Abstract for the citation. This is used most when the citation is extracted from a bibliographic database that contains full text or abstract information.
_citation_abstract
citation_abstract
citation.abstract
Chemical Abstracts Service (CAS) abstract identifier.
_citation_abstract_id_CAS
citation_abstract_id_CAS
citation.abstract_id_CAS
Code identifier in the CITATION data list. The value of must match an identifier specified in the CITATION list.
_citation_author_citation_id
citation_author_citation_id
citation_author.citation_id
Value is a unique key to a set of CITATION_AUTHOR items in a looped list.
_citation_author.key
citation_author_key
citation_author.key
Simonov, Yu.A
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).
_citation_author_name
citation_author_name
citation_author.name
Ordinal code specifies the order of the author's name in the list of authors of the citation.
_citation_author_ordinal
citation_author_ordinal
citation_author.ordinal
International Standard Book Number (ISBN) for book chap. cited.
_citation_book_id_ISBN
citation_book_id_ISBN
citation.book_id_ISBN
Publisher of the citation; relevant for book chapters.
_citation_book_publisher
citation_book_publisher
citation.book_publisher
Location of publisher of the citation; relevant for book chapters.
_citation_book_publisher_city
citation_book_publisher_city
citation.book_publisher_city
Title of the book in which the citation appeared.
_citation_book_title
citation_book_title
citation.book_title
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'.
_citation_coordinate_linkage
citation_coordinate_linkage
citation.coordinate_linkage
Country of publication; for journal articles and book chapters.
_citation_country
citation_country
citation.country
Identifier ('refcode') of the database record in the Cambridge Structural Database containing details of the cited structure.
_citation_database_id_CSD
citation_database_id_CSD
citation.database_id_CSD
MEDLINE accession number categorizing a bibliographic entry.
_citation_database_id_Medline
citation_database_id_Medline
citation.database_id_Medline
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 http://www.doi.org).
citation_doi
citation.doi
Code identifier in the CITATION list. The value must match an identifier specified by _citation.id in the CITATION list.
_citation_editor_citation_id
citation_editor_citation_id
citation_editor.citation_id
Value is a unique key to a set of CITATION_EDITOR items in a looped list.
_citation_editor.id
citation_editor_id
citation_editor.id
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).
_citation_editor
_citation_editor_name
citation_editor_name
citation_editor.name
This data item defines the order of the editor's name in the list of editors of a citation.
_citation_editor_ordinal
citation_editor_ordinal
citation_editor.ordinal
primary
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.
_citation_id
citation_id
citation.id
J. Mol. Biol.
Abbreviated name of the journal cited as given in the Chemical Abstracts Service Source Index.
_citation_journal_abbrev
citation_journal_abbrev
citation.journal_abbrev
Journal of Molecular Biology
Full name of the journal cited; relevant for journal articles.
_citation_journal_full
citation_journal_full
citation.journal_full
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.
_citation_journal_id_ASTM
citation_journal_id_ASTM
citation.journal_id_ASTM
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).
_citation_journal_id_CSD
citation_journal_id_CSD
citation.journal_id_CSD
The International Standard Serial Number (ISSN) code assigned to the journal cited; relevant for journal articles.
_citation_journal_id_ISSN
citation_journal_id_ISSN
citation.journal_id_ISSN
Issue number of the journal cited; relevant for articles.
_citation_journal_issue
citation_journal_issue
citation.journal_issue
Volume number of the journal cited; relevant for articles.
_citation_journal_volume
citation_journal_volume
citation.journal_volume
German
Language in which the citation appears.
_citation_language
citation_language
citation.language
First page of citation; relevant for articles and book chapters.
_citation_page_first
citation_page_first
citation.page_first
Last page of citation; relevant for articles and book chapters.
_citation_page_last
citation_page_last
citation.page_last
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.
citation_publisher
citation.publisher
Special aspects of the relationship of the data block contents to the literature item cited.
_citation.details
_citation_special_details
citation_special_details
citation.special_details
Title of citation; relevant for articles and book chapters.
_citation_title
citation_title
citation.title
Year of citation; relevant for articles and book chapters.
_citation_year
citation_year
citation.year
CAD-4 (Enraf-Nonius, 1989)
Brief description of software used for cell refinement.
_computing_cell_refinement
computing_cell_refinement
computing.cell_refinement
Description of software used to measure diffraction data.
_computing.data_collection
_computing_data_collection
computing_diffrn_collection
computing.diffrn_collection
DIFDAT, SORTRF, ADDREF (Hall & Stewart, 1990)
Description of software used to convert diffraction data to measured structure factors.
_computing.data_reduction
_computing_data_reduction
computing_diffrn_reduction
computing.diffrn_reduction
Brief description of software used for molecular graphics.
_computing_molecular_graphics
computing_molecular_graphics
computing.molecular_graphics
Brief description of software used for publication material.
_computing_publication_material
computing_publication_material
computing.publication_material
SHELXL93 (Sheldrick, 1993)
Brief description of software used for structure refinement.
_computing_structure_refinement
computing_structure_refinement
computing.structure_refinement
SHELXS86 (Sheldrick, 1990)
Brief description of software used for structure solution.
_computing_structure_solution
computing_structure_solution
computing.structure_solution
The history of changes made by the Cambridge Crystallographic Data Centre and incorporated into the Cambridge Structural Database (CSD).
_database_CSD_history
database_CSD_history
database.CSD_history
Code assigned by the Chemical Abstracts Service.
_database.code_CAS
_database_code_CAS
database_code_CAS
database_code.CAS
Code assigned by the Crystallography Open Database (COD).
_database.code_COD
_database_code_COD
database_code_COD
database_code.COD
Code assigned by the Cambridge Structural Database.
_database.code_CSD
_database_code_CSD
database_code_CSD
database_code.CSD
Code assigned by the Inorganic Crystal Structure Database.
_database.code_ICSD
_database_code_ICSD
database_code_ICSD
database_code.ICSD
Code assigned in the Metals Data File.
_database.code_MDF
_database_code_MDF
database_code_MDF
database_code.MDF
Code assigned by the NBS (NIST) Crystal Data Database.
_database.code_NBS
_database_code_NBS
database_code_NBS
database_code.NBS
Code assigned by the Protein Data Bank.
_database.code_PDB
_database_code_PDB
database_code_PDB
database_code.PDB
Code assigned in the Powder Diffraction File.
_database.code_PDF
_database_code_PDF
database_code_PDF
Deposition numbers assigned by the Cambridge Crystallographic Data Centre (CCDC) to files containing structural information archived by the CCDC.
_database.code_depnum_ccdc_archive
_database_code_depnum_ccdc_archive
database_code_depnum_ccdc_archive
database_code.depnum_ccdc_archive
Deposition numbers assigned by the Fachinformationszentrum Karlsruhe (FIZ) to files containing structural information archived by the Cambridge Crystallographic Data Centre (CCDC).
_database.code_depnum_ccdc_fiz
_database_code_depnum_ccdc_fiz
database_code_depnum_ccdc_fiz
database_code.depnum_ccdc_fiz
Deposition numbers assigned by various journals to files containing structural information archived by the Cambridge Crystallographic Data Centre (CCDC).
_database.code_depnum_ccdc_journal
_database_code_depnum_ccdc_journal
database_code_depnum_ccdc_journal
database_code.depnum_ccdc_journal
The digital object identifier (DOI) registered to identify a data set publication associated with the structure described in the current datablock. 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 http://www.doi.org).
database_dataset_doi
database.dataset_doi
ASTM CODEN designator for a journal as given in the Chemical Source List maintained by the Chemical Abstracts Service.
_database_journal_ASTM
database_journal_ASTM
database.journal_ASTM
The journal code used in the Cambridge Structural Database.
_database_journal_CSD
database_journal_CSD
database.journal_CSD
An identifier for the database that contains the related dataset.
database_related_database_id
database_related.database_id
The code used by the database referred to in _database_related.database_id to identify the related dataset.
database_related_entry_code
database_related.entry_code
An identifier for this database reference.
database_related_id
database_related.id
The general relationship of the data in the data block to the dataset referred to in the database.
database_related_relation
database_related.relation
Information about the external dataset and relationship not encoded elsewhere.
database_related_special_details
database_related.special_details
mother liquor
vacuum
The gas or liquid environment of the crystal sample, if not air.
_diffrn_ambient_environment
diffrn_ambient_environment
diffrn.ambient_environment
Mean hydrostatic pressure at which intensities were measured.
_diffrn_ambient_pressure
diffrn_ambient_pressure
diffrn.ambient_pressure
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.
_diffrn_ambient_pressure_gt
diffrn_ambient_pressure_gt
diffrn.ambient_pressure_gt
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.
_diffrn_ambient_pressure_lt
diffrn_ambient_pressure_lt
diffrn.ambient_pressure_lt
Standard uncertainty of the mean hydrostatic pressure at which intensities were measured.
_diffrn.ambient_pressure_esd
_diffrn_ambient_pressure_su
diffrn_ambient_pressure_su
diffrn.ambient_pressure_su
Mean temperature at which intensities were measured.
_diffrn.ambient_temp
_diffrn_ambient_temp
_diffrn_ambient_temperature
diffrn_ambient_temperature
diffrn.ambient_temperature
A description of special aspects of temperature control during data collection.
_diffrn.ambient_temp_details
_diffrn_ambient_temp_details
diffrn_ambient_temperature_details
diffrn.ambient_temperature_details
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.
_diffrn.ambient_temp_gt
_diffrn_ambient_temp_gt
_diffrn_ambient_temperature_gt
diffrn_ambient_temperature_gt
diffrn.ambient_temperature_gt
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.
_diffrn.ambient_temp_lt
_diffrn_ambient_temp_lt
_diffrn_ambient_temperature_lt
diffrn_ambient_temperature_lt
diffrn.ambient_temperature_lt
Standard uncertainty of the mean temperature at which intensities were measured.
_diffrn.ambient_temp_esd
_diffrn_ambient_temp_su
_diffrn_ambient_temperature_su
diffrn_ambient_temperature_su
diffrn.ambient_temperature_su
Code identifying a particular attenuator setting; referenced by the _diffrn_refln.attenuator_code which is stored with the intensities.
_diffrn_attenuator_code
diffrn_attenuator_code
diffrn_attenuator.code
Description of the material from which the attenuator is made.
_diffrn_attenuator_material
diffrn_attenuator_material
diffrn_attenuator.material
The scale factor applied to a measured intensity if it is reduced by an attenuator identified by _diffrn_attenuator.code.
_diffrn_attenuator_scale
diffrn_attenuator_scale
diffrn_attenuator.scale
fiber
glass capillary
metal loop
quartz capillary
The physical device used to support the crystal during data collection.
diffrn_crystal_support
diffrn.crystal_support
equilibrated in hutch for 24 hours
flash frozen in liquid nitrogen
slow cooled with direct air stream
Remarks about how the crystal was treated prior to intensity measurement. Particularly relevant when intensities were measured at low temperature.
_diffrn_crystal_treatment
diffrn_crystal_treatment
diffrn.crystal_treatment
The resolution limit of an area diffraction radiation detector.
_diffrn_detector_area_resol_mean
diffrn_detector_area_resol_mean
diffrn_detector.area_resol_mean
BF~3~ counter
CCD plate
photographic film
scintillation counter
Description of the type of diffraction radiation detector.
_diffrn_detector
_diffrn_detector.detector
_diffrn_radiation_detector
diffrn_detector_description
diffrn_detector.description
Description of special aspects of the radiation detector.
_diffrn_detector_details
diffrn_detector_details
diffrn_detector.details
The maximum time between two detector signals that cannot be resolved.
_diffrn_detector_dtime
_diffrn_radiation.detector_dtime
_diffrn_radiation_detector_dtime
diffrn_detector_dtime
diffrn_detector.dtime
The make, model or name of the diffraction radiation detector.
_diffrn_detector.type
_diffrn_detector_type
diffrn_detector_make
diffrn_detector.make
Fraction of unique (symmetry-independent) reflections measured out to _diffrn_reflns.theta_full.
_diffrn_measured_fraction_theta_full
diffrn_measured_fraction_theta_full
diffrn.measured_fraction_theta_full
Fraction of unique (symmetry-independent) reflections measured out to _diffrn_reflns.theta_max.
_diffrn_measured_fraction_theta_max
diffrn_measured_fraction_theta_max
diffrn.measured_fraction_theta_max
440 frames of 0.25\%
Description of special aspects of the diffraction measurement.
_diffrn.measurement_details
_diffrn_measurement_details
diffrn_measurement_details
diffrn_measurement.details
\k-geometry diffractometer
four-circle diffractometer
oscillation camera
precession camera
three-circle diffractometer
Type of goniometer device used to mount and orient the specimen.
_diffrn.measurement_device_class
_diffrn_measurement.device
_diffrn_measurement_device
diffrn_measurement_device_class
diffrn_measurement.device_class
commercial goniometer modified locally to allow for 90\% \t arc
Details of the goniometer device used in the diffraction experiment.
_diffrn.measurement_device_details
_diffrn_measurement_device_details
diffrn_measurement_device_details
diffrn_measurement.device_details
Enraf-Nonius model s
Huber model r
Supper model q
home-made
The make, model or name of the goniometer device used.
_diffrn.measurement_device_make
_diffrn_measurement.device_type
_diffrn_measurement_device_type
diffrn_measurement_device_make
diffrn_measurement.device_make
profile data from \q/2\q scans
Description of scan method used to measure diffraction intensities.
_diffrn.measurement_method
_diffrn_measurement_method
diffrn_measurement_method
diffrn_measurement.method
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
diffrn_measurement_specimen_attachment_type
diffrn_measurement.specimen_attachment_type
Mounting method for the crystal specimen during data collection.
_diffrn.measurement_specimen_support
_diffrn_measurement_specimen_support
diffrn_measurement_specimen_support
diffrn_measurement.specimen_support
The 3x3 matrix specifying the orientation of the crystal with respect to the diffractometer axes.
diffrn_orient_matrix_UBIJ
diffrn_orient_matrix.UBIJ
The set of data items which specify the elements of the matrix of the orientation of the crystal axes to the diffractometer goniometer.
_diffrn_orient_matrix.UB[1][1]
_diffrn_orient_matrix_UB_11
diffrn_orient_matrix_UB_11
diffrn_orient_matrix.UB_11
_diffrn_orient_matrix.UB[1][2]
_diffrn_orient_matrix_UB_12
diffrn_orient_matrix_UB_12
diffrn_orient_matrix.UB_12
_diffrn_orient_matrix.UB[1][3]
_diffrn_orient_matrix_UB_13
diffrn_orient_matrix_UB_13
diffrn_orient_matrix.UB_13
_diffrn_orient_matrix.UB[2][1]
_diffrn_orient_matrix_UB_21
diffrn_orient_matrix_UB_21
diffrn_orient_matrix.UB_21
_diffrn_orient_matrix.UB[2][2]
_diffrn_orient_matrix_UB_22
diffrn_orient_matrix_UB_22
diffrn_orient_matrix.UB_22
_diffrn_orient_matrix.UB[2][3]
_diffrn_orient_matrix_UB_23
diffrn_orient_matrix_UB_23
diffrn_orient_matrix.UB_23
_diffrn_orient_matrix.UB[3][1]
_diffrn_orient_matrix_UB_31
diffrn_orient_matrix_UB_31
diffrn_orient_matrix.UB_31
_diffrn_orient_matrix.UB[3][2]
_diffrn_orient_matrix_UB_32
diffrn_orient_matrix_UB_32
diffrn_orient_matrix.UB_32
_diffrn_orient_matrix.UB[3][3]
_diffrn_orient_matrix_UB_33
diffrn_orient_matrix_UB_33
diffrn_orient_matrix.UB_33
Description of orientation matrix and how it should be applied to define the orientation of the crystal with respect to the diffractometer axes.
_diffrn_orient_matrix_type
diffrn_orient_matrix_type
diffrn_orient_matrix.type
Diffractometer angle of a reflection measured at the centre of the diffraction peak and used to determine _diffrn_orient_matrix.UBIJ.
_diffrn_orient_refln_angle_chi
diffrn_orient_refln_angle_chi
diffrn_orient_refln.angle_chi
_diffrn_orient_refln_angle_kappa
diffrn_orient_refln_angle_kappa
diffrn_orient_refln.angle_kappa
_diffrn_orient_refln_angle_omega
diffrn_orient_refln_angle_omega
diffrn_orient_refln.angle_omega
_diffrn_orient_refln_angle_phi
diffrn_orient_refln_angle_phi
diffrn_orient_refln.angle_phi
_diffrn_orient_refln_angle_psi
diffrn_orient_refln_angle_psi
diffrn_orient_refln.angle_psi
_diffrn_orient_refln_angle_theta
diffrn_orient_refln_angle_theta
diffrn_orient_refln.angle_theta
Miller indices of a reflection used to define the orientation matrix.
diffrn_orient_refln_hkl
diffrn_orient_refln.hkl
_diffrn_orient_refln_index_h
diffrn_orient_refln_index_h
diffrn_orient_refln.index_h
_diffrn_orient_refln_index_k
diffrn_orient_refln_index_k
diffrn_orient_refln.index_k
_diffrn_orient_refln_index_l
diffrn_orient_refln_index_l
diffrn_orient_refln.index_l
0.3 mm double-pinhole
0.5 mm
focusing mirrors
Description of the collimation or focusing applied to the radiation.
_diffrn_radiation_collimation
diffrn_radiation_collimation
diffrn_radiation.collimation
Absorption edge of the radiation filter used.
_diffrn_radiation_filter_edge
diffrn_radiation_filter_edge
diffrn_radiation.filter_edge
Half-width of the incident beam perpendicular to the diffraction plane.
_diffrn_radiation_inhomogeneity
diffrn_radiation_inhomogeneity
diffrn_radiation.inhomogeneity
Ge 220
Zr filter
equatorial mounted graphite
none
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.
_diffrn_radiation_monochromator
diffrn_radiation_monochromator
diffrn_radiation.monochromator
The angle, as viewed from the specimen, between the perpendicular component of the polarisation and the diffraction plane.
_diffrn_radiation_polarisn_norm
diffrn_radiation_polarisn_norm
diffrn_radiation.polarisn_norm
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).
_diffrn_radiation_polarisn_ratio
diffrn_radiation_polarisn_ratio
diffrn_radiation.polarisn_ratio
Enumerated code for the nature of radiation used (i.e. name of subatomic particle or region of the electromagnetic spectrum).
_diffrn_radiation_probe
diffrn_radiation_probe
diffrn_radiation.probe
Cu K-L~2,3~
Cu K\a
Cu K\a~1~
Mo K\a
white-beam
Details of the radiation source or energy spectrum.
_diffrn_radiation_type
diffrn_radiation_type
diffrn_radiation.type
Information about the determination of the radiation diffrn_radiation_wavelength that is not conveyed completely by an enumerated value of _diffrn_radiation_wavelength.determination.
_diffrn_radiation.wavelength_details
_diffrn_radiation_wavelength_details
diffrn_radiation_wavelength_details
diffrn_radiation_wavelength.details
Method by which the radiation wavelength was determined.
_diffrn_radiation.wavelength_determination
_diffrn_radiation_wavelength_determination
diffrn_radiation_wavelength_determination
diffrn_radiation_wavelength.determination
Code identifying a radiation used in the diffraction measurements. This is linked to _diffrn_refln.wavelength_id and _refln.wavelength_id
_diffrn_radiation.wavelength_id
_diffrn_radiation_wavelength_id
diffrn_radiation_wavelength_id
diffrn_radiation_wavelength.id
Wavelength of radiation used in diffraction measurements.
_diffrn_radiation_wavelength
_diffrn_radiation_wavelength.wavelength
diffrn_radiation_wavelength_value
diffrn_radiation_wavelength.value
Standard uncertainty of the wavelength of radiation used in diffraction measurements.
_diffrn_radiation_wavelength.wavelength_su
_diffrn_radiation_wavelength_su
diffrn_radiation_wavelength_value_su
diffrn_radiation_wavelength.value_su
Relative intensity of a radiation used in the diffraction measurements.
_diffrn_radiation_wavelength_wt
diffrn_radiation_wavelength_wt
diffrn_radiation_wavelength.wt
IUPAC symbol for the X-ray wavelength for probe radiation.
_diffrn_radiation_xray_symbol
diffrn_radiation_xray_symbol
diffrn_radiation.xray_symbol
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.
_diffrn_refln_angle_chi
diffrn_refln_angle_chi
diffrn_refln.angle_chi
_diffrn_refln_angle_kappa
diffrn_refln_angle_kappa
diffrn_refln.angle_kappa
_diffrn_refln_angle_omega
diffrn_refln_angle_omega
diffrn_refln.angle_omega
_diffrn_refln_angle_phi
diffrn_refln_angle_phi
diffrn_refln.angle_phi
_diffrn_refln_angle_psi
diffrn_refln_angle_psi
diffrn_refln.angle_psi
_diffrn_refln_angle_theta
diffrn_refln_angle_theta
diffrn_refln.angle_theta
Code identifying any attenuator setting for this reflection.
_diffrn_refln_attenuator_code
diffrn_refln_attenuator_code
diffrn_refln.attenuator_code
Code for reflection class, if assigned. e.g. modulated structures
_diffrn_refln_class_code
diffrn_refln_class_code
diffrn_refln.class_code
The set of data items which specify the diffractometer counts. Background counts before the peak, background after the peak, net counts after background removed, counts for peak scan or position, and the total counts (background plus peak).
_diffrn_refln_counts_bg_1
diffrn_refln_counts_bg_1
diffrn_refln.counts_bg_1
_diffrn_refln_counts_bg_2
diffrn_refln_counts_bg_2
diffrn_refln.counts_bg_2
_diffrn_refln_counts_net
diffrn_refln_counts_net
diffrn_refln.counts_net
_diffrn_refln_counts_peak
diffrn_refln_counts_peak
diffrn_refln.counts_peak
_diffrn_refln_counts_total
diffrn_refln_counts_total
diffrn_refln.counts_total
Total slit aperture angle in the diffraction plane.
_diffrn_refln_detect_slit_horiz
diffrn_refln_detect_slit_horiz
diffrn_refln.detect_slit_horiz
Total slit aperture angle perpendicular to the diffraction plane.
_diffrn_refln_detect_slit_vert
diffrn_refln_detect_slit_vert
diffrn_refln.detect_slit_vert
Elapsed time from the start to the end of the intensity measurement.
_diffrn_refln_elapsed_time
diffrn_refln_elapsed_time
diffrn_refln.elapsed_time
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.
diffrn_refln_hkl
diffrn_refln.hkl
_diffrn_refln_index_h
diffrn_refln_index_h
diffrn_refln.index_h
_diffrn_refln_index_k
diffrn_refln_index_k
diffrn_refln.index_k
_diffrn_refln_index_l
diffrn_refln_index_l
diffrn_refln.index_l
Net intensity calculated from the diffraction counts after the attenuator and standard scales have been applied.
_diffrn_refln_intensity_net
diffrn_refln_intensity_net
diffrn_refln.intensity_net
Standard uncertainty of the net intensity calculated from the diffraction counts after the attenuator and standard scales have been applied.
_diffrn_refln.intensity_sigma
_diffrn_refln.intensity_u
_diffrn_refln_intensity_sigma
_diffrn_refln_intensity_u
diffrn_refln_intensity_net_su
diffrn_refln.intensity_net_su
Code identifying the scale applying to this reflection.
_diffrn_refln_scale_group_code
diffrn_refln_scale_group_code
diffrn_refln.scale_group_code
Code identifying the mode of scanning with a diffractometer. See also _diffrn_refln.scan_width and _diffrn_refln.scan_mode_backgd.
_diffrn_refln_scan_mode
diffrn_refln_scan_mode
diffrn_refln.scan_mode
Code identifying mode of scanning to measure the background intensity.
_diffrn_refln_scan_mode_backgd
diffrn_refln_scan_mode_backgd
diffrn_refln.scan_mode_backgd
Angular rate of scanning a reflection to measure the intensity.
_diffrn_refln_scan_rate
diffrn_refln_scan_rate
diffrn_refln.scan_rate
Time spent measuring background counts.
_diffrn_refln_scan_time_backgd
diffrn_refln_scan_time_backgd
diffrn_refln.scan_time_backgd
Angular scan width when measuring the peak intensity.
_diffrn_refln_scan_width
diffrn_refln_scan_width
diffrn_refln.scan_width
(sin theta)/lambda value for this reflection.
_diffrn_refln.sint_over_lambda
_diffrn_refln_sint/lambda
_diffrn_refln_sint_over_lambda
diffrn_refln_sin_theta_over_lambda
diffrn_refln.sin_theta_over_lambda
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 a intensity standard.
_diffrn_refln_standard_code
diffrn_refln_standard_code
diffrn_refln.standard_code
Mean wavelength of radiation used to measure this intensity.
_diffrn_refln_wavelength
diffrn_refln_wavelength
diffrn_refln.wavelength
Code identifying the wavelength in the diffrn_radiation_wavelength list.
_diffrn_refln_wavelength_id
diffrn_refln_wavelength_id
diffrn_refln.wavelength_id
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.
_diffrn_reflns_Laue_measured_fraction_full
diffrn_reflns_Laue_measured_fraction_full
diffrn_reflns.Laue_measured_fraction_full
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.
_diffrn_reflns_Laue_measured_fraction_max
diffrn_reflns_Laue_measured_fraction_max
diffrn_reflns.Laue_measured_fraction_max
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.
_diffrn_reflns_av_R_equivalents
diffrn_reflns_av_R_equivalents
diffrn_reflns.av_R_equivalents
Recorded [sum |su(netI)| / sum |netI|] for all measured reflections.
_diffrn_reflns.av_sigmaI_over_netI
_diffrn_reflns.av_unetI/netI
_diffrn_reflns_av_sigmaI/netI
_diffrn_reflns_av_sigmaI_over_netI
_diffrn_reflns_av_unetI/netI
diffrn_reflns_av_sunetI_over_netI
diffrn_reflns.av_sunetI_over_netI
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.
_diffrn_reflns_class_av_R_eq
diffrn_reflns_class_av_R_eq
diffrn_reflns_class.av_R_eq
Recorded [sum|su(net I)|/sum|net I|] in a reflection class.
_diffrn_reflns_class.av_sgI/I
_diffrn_reflns_class.av_uI/I
_diffrn_reflns_class_av_sgI/I
_diffrn_reflns_class_av_uI/I
_diffrn_reflns_class_av_uI_over_I
diffrn_reflns_class_av_suI_over_I
diffrn_reflns_class.av_suI_over_I
Code identifying a reflection class.
_diffrn_reflns_class_code
diffrn_reflns_class_code
diffrn_reflns_class.code
Highest resolution in reflection class i.e. smallest d value in class.
_diffrn_reflns_class_d_res_high
diffrn_reflns_class_d_res_high
diffrn_reflns_class.d_res_high
Lowest resolution in reflection class i.e. largest d value in class.
_diffrn_reflns_class_d_res_low
diffrn_reflns_class_d_res_low
diffrn_reflns_class.d_res_low
m=1 first order satellites
Description of a reflection class.
_diffrn_reflns_class_description
diffrn_reflns_class_description
diffrn_reflns_class.description
Number of measured intensities for a reflection class, excluding the systematic absences arising from centring translations.
_diffrn_reflns_class_number
diffrn_reflns_class_number
diffrn_reflns_class.number
_diffrn_reflns_limit_h_max
diffrn_reflns_limit_h_max
diffrn_reflns.limit_h_max
_diffrn_reflns_limit_h_min
diffrn_reflns_limit_h_min
diffrn_reflns.limit_h_min
_diffrn_reflns_limit_k_max
diffrn_reflns_limit_k_max
diffrn_reflns.limit_k_max
_diffrn_reflns_limit_k_min
diffrn_reflns_limit_k_min
diffrn_reflns.limit_k_min
_diffrn_reflns_limit_l_max
diffrn_reflns_limit_l_max
diffrn_reflns.limit_l_max
_diffrn_reflns_limit_l_min
diffrn_reflns_limit_l_min
diffrn_reflns.limit_l_min
Maximum Miller indices of measured diffraction reflections.
diffrn_reflns_limit_max
diffrn_reflns.limit_max
Minimum Miller indices of measured diffraction reflections.
diffrn_reflns_limit_min
diffrn_reflns.limit_min
Total number of measured intensities, excluding reflections that are classed as systematically absent arising from translational symmetry in the crystal unit cell.
_diffrn_reflns_number
diffrn_reflns_number
diffrn_reflns.number
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.
_diffrn_reflns_point_group_measured_fraction_full
diffrn_reflns_point_measured_fraction_full
diffrn_reflns.point_measured_fraction_full
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.
_diffrn_reflns_point_group_measured_fraction_max
diffrn_reflns_point_measured_fraction_max
diffrn_reflns.point_measured_fraction_max
data averaged using Fisher test
How intensities were reduced to structure-factor magnitudes.
_diffrn_reflns_reduction_process
diffrn_reflns_reduction_process
diffrn_reflns.reduction_process
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.
_diffrn_reflns_resolution_full
diffrn_reflns_resolution_full
diffrn_reflns.resolution_full
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.
_diffrn_reflns_resolution_max
diffrn_reflns_resolution_max
diffrn_reflns.resolution_max
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.
_diffrn_reflns_theta_full
diffrn_reflns_theta_full
diffrn_reflns.theta_full
Maximum theta angle of the measured reflections.
_diffrn_reflns_theta_max
diffrn_reflns_theta_max
diffrn_reflns.theta_max
Minimum theta angle of the measured reflections.
_diffrn_reflns_theta_min
diffrn_reflns_theta_min
diffrn_reflns.theta_min
The set of data items which specify the elements of the matrix used to transform the reflection indices _diffrn_refln.hkl into _refln.hkl.
_diffrn_reflns.transf_matrix[1][1]
_diffrn_reflns_transf_matrix_11
diffrn_reflns_transf_matrix_11
diffrn_reflns_transf_matrix.11
_diffrn_reflns.transf_matrix[1][2]
_diffrn_reflns_transf_matrix_12
diffrn_reflns_transf_matrix_12
diffrn_reflns_transf_matrix.12
_diffrn_reflns.transf_matrix[1][3]
_diffrn_reflns_transf_matrix_13
diffrn_reflns_transf_matrix_13
diffrn_reflns_transf_matrix.13
_diffrn_reflns.transf_matrix[2][1]
_diffrn_reflns_transf_matrix_21
diffrn_reflns_transf_matrix_21
diffrn_reflns_transf_matrix.21
_diffrn_reflns.transf_matrix[2][2]
_diffrn_reflns_transf_matrix_22
diffrn_reflns_transf_matrix_22
diffrn_reflns_transf_matrix.22
_diffrn_reflns.transf_matrix[2][3]
_diffrn_reflns_transf_matrix_23
diffrn_reflns_transf_matrix_23
diffrn_reflns_transf_matrix.23
_diffrn_reflns.transf_matrix[3][1]
_diffrn_reflns_transf_matrix_31
diffrn_reflns_transf_matrix_31
diffrn_reflns_transf_matrix.31
_diffrn_reflns.transf_matrix[3][2]
_diffrn_reflns_transf_matrix_32
diffrn_reflns_transf_matrix_32
diffrn_reflns_transf_matrix.32
_diffrn_reflns.transf_matrix[3][3]
_diffrn_reflns_transf_matrix_33
diffrn_reflns_transf_matrix_33
diffrn_reflns_transf_matrix.33
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|
diffrn_reflns_transf_matrix_TIJ
diffrn_reflns_transf_matrix.TIJ
Scale for a specific measurement group of reflections. Is multiplied with the net intensity to place all intensities on a common scale.
_diffrn_scale_group_I_net
diffrn_scale_group_I_net
diffrn_scale_group.I_net
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.
_diffrn_scale_group_code
diffrn_scale_group_code
diffrn_scale_group.code
The name of the beamline at the synchrotron or other large-scale experimental facility at which the experiment was conducted.
diffrn_source_beamline
diffrn_source.beamline
Generator current at which the radiation source device was operated.
_diffrn_source_current
diffrn_source_current
diffrn_source.current
The general class of the source of radiation. This is deprecated. Use _diffrn_source.device and _diffrn_source.details.
_diffrn_radiation_source
_diffrn_source
_diffrn_source.source
diffrn_source_description
diffrn_source.description
A description of special aspects of the source not covered by other datanames.
_diffrn_source_details
diffrn_source_details
diffrn_source.details
Enumerated code for the device providing the source of radiation.
diffrn_source_device
diffrn_source.device
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/)
diffrn_source_facility
diffrn_source.facility
Description of the make, model or name of the source device. Large scale facilities should use _diffrn_source.facility_name and _diffrn_source.beamline_name to identify the source of radiation.
_diffrn_source.type
_diffrn_source_make
_diffrn_source_type
diffrn_source_make
diffrn_source.make
Generator power at which the radiation source device was operated.
_diffrn_source_power
diffrn_source_power
diffrn_source.power
8mm x 0.4 mm fine-focus
broad focus
Description of the collimated source beam as viewed from the sample.
_diffrn_source_size
diffrn_source_size
diffrn_source.size
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.
_diffrn_source.take-off_angle
_diffrn_source_take-off_angle
diffrn_source_take_off_angle
diffrn_source.take_off_angle
Chemical element symbol for the radiation source target (usually the anode). This can be used also for spallation sources.
_diffrn_source_target
diffrn_source_target
diffrn_source.target
Generator voltage at which the radiation source device was operated.
_diffrn_source_voltage
diffrn_source_voltage
diffrn_source.voltage
The results may not be entirely reliable as the measurement was made during a heat wave when the air-conditioning had failed.
Special details of the diffraction measurement process. Should include information about source instability, crystal motion, degradation, etc.
_diffrn.details
_diffrn_special_details
diffrn_special_details
diffrn.special_details
change in standards between 0.6% decay and 0.6% rise.
change in standards between 2% decay and 4% rise
represents a decay between 0.2% and 0.8%
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%.
_diffrn_standards.decay_%
_diffrn_standards_decay_%
_diffrn_standards_decay_percent
diffrn_standard_decay_percent
diffrn_standard.decay_percent
Reflection count between the standard reflection measurements.
_diffrn_standards.interval_count
_diffrn_standards_interval_count
diffrn_standard_interval_count
diffrn_standard.interval_count
Time between the standard reflection measurements.
_diffrn_standards.interval_time
_diffrn_standards_interval_time
diffrn_standard_interval_time
diffrn_standard.interval_time
Number of unique standard reflections used in measurements.
_diffrn_standards.number
_diffrn_standards_number
diffrn_standard_number
diffrn_standard.number
Code identifying a standard reflection used to monitor source intensity variations or crystal degradation or movement during data collection.
_diffrn_standard_refln.diffrn_id
_diffrn_standard_refln_code
diffrn_standard_refln_code
diffrn_standard_refln.code
Miller indices of a standard reflection.
diffrn_standard_refln_hkl
diffrn_standard_refln.hkl
_diffrn_standard_refln_index_h
diffrn_standard_refln_index_h
diffrn_standard_refln.index_h
_diffrn_standard_refln_index_k
diffrn_standard_refln_index_k
diffrn_standard_refln.index_k
_diffrn_standard_refln_index_l
diffrn_standard_refln_index_l
diffrn_standard_refln.index_l
The average standard uncertainty of the individual standard scales applied to the intensity data.
_diffrn_standards.scale_sigma
_diffrn_standards.scale_u
_diffrn_standards_scale_sigma
_diffrn_standards_scale_u
diffrn_standard_scale_su_average
diffrn_standard.scale_su_average
Recorded diffraction point symmetry, systematic absences and possible space group(s) or superspace group(s) compatible with these.
_diffrn_symmetry_description
diffrn_symmetry_description
diffrn.symmetry_description
The red-green-blue intensities, bases 256, for each colour code.
display_colour_RGB
display_colour.RGB
Integer value between 0 and 255 giving the intensity of a specific colour component (red, green or blue) for the RGB display colour code.
display_colour_blue
display_colour.blue
display_colour_green
display_colour.green
Colour hue as an enumerated code.
display_colour_hue
display_colour.hue
display_colour_red
display_colour.red
Absorption coefficient mu calculated from the atomic content of the cell, the density and the radiation wavelength.
_exptl.absorpt_coefficient_mu
_exptl_absorpt_coefficient_mu
exptl_absorpt_coefficient_mu
exptl_absorpt.coefficient_mu
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)
_exptl.absorpt_correction_T_max
_exptl_absorpt_correction_T_max
exptl_absorpt_correction_T_max
exptl_absorpt.correction_T_max
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 ori 1/A* (see "Crystal Structure Analysis for Chemists and Biologists" by J.P. Glusker et al., Wiley)
_exptl.absorpt_correction_T_min
_exptl_absorpt_correction_T_min
exptl_absorpt_correction_T_min
exptl_absorpt.correction_T_min
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.
_exptl.absorpt_correction_type
_exptl_absorpt_correction_type
exptl_absorpt_correction_type
exptl_absorpt.correction_type
(North, Phillips & Mathews, 1968)
MolEN (Fair, 1990)
Tompa analytical
Description of the absorption correction process applied to the measured intensities. A literature reference should be supplied for psi-scan or multi-scan techniques.
_exptl.absorpt_process_details
_exptl_absorpt_process_details
exptl_absorpt_process_details
exptl_absorpt.process_details
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 theta = 0 f~i~ = imaginary part of the scattering factors at theta = 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 http://reference.iucr.org/dictionary/F(000)
_exptl_crystal_F_000
exptl_crystal_F_000
exptl_crystal.F_000
Appearance of the crystal as prescribed state codes. Note that 'dull' and 'clear' should no longer be used.
_exptl_crystal.colour_lustre
_exptl_crystal_colour_lustre
exptl_crystal_appearance_general
exptl_crystal_appearance.general
Colour hue of the crystals as prescribed state codes.
_exptl_crystal.colour_primary
_exptl_crystal_colour_primary
exptl_crystal_appearance_hue
exptl_crystal_appearance.hue
Colour intensity of the crystal as prescribed state codes.
_exptl_crystal.colour_modifier
_exptl_crystal_colour_modifier
exptl_crystal_appearance_intensity
exptl_crystal_appearance.intensity
[translucent, pale, green]
Colour description of a crystal as a list of the allowed exptl_crystal_appearance states for general, intensity and hue.
_exptl_crystal_colour
exptl_crystal_colour
exptl_crystal.colour
Crystal density calculated from crystal unit cell and atomic content.
_exptl_crystal_density_diffrn
exptl_crystal_density_diffrn
exptl_crystal.density_diffrn
Crystal density measured using standard chemical and physical methods.
_exptl_crystal_density_meas
exptl_crystal_density_meas
exptl_crystal.density_meas
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.
_exptl_crystal_density_meas_gt
exptl_crystal_density_meas_gt
exptl_crystal.density_meas_gt
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.
_exptl_crystal_density_meas_lt
exptl_crystal_density_meas_lt
exptl_crystal.density_meas_lt
Standard uncertainty of the crystal density measured using standard chemical and physical methods.
_exptl_crystal.density_meas_esd
_exptl_crystal_density_meas_su
exptl_crystal_density_meas_su
exptl_crystal.density_meas_su
Temperature at which _exptl_crystal.density_meas was determined.
_exptl_crystal_density_meas_temp
exptl_crystal_density_meas_temp
exptl_crystal.density_meas_temp
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.
_exptl_crystal_density_meas_temp_gt
exptl_crystal_density_meas_temp_gt
exptl_crystal.density_meas_temp_gt
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.
_exptl_crystal_density_meas_temp_lt
exptl_crystal_density_meas_temp_lt
exptl_crystal.density_meas_temp_lt
Standard uncertainty of the temperature at which _exptl_crystal.density_meas was determined.
_exptl_crystal.density_meas_temp_esd
_exptl_crystal_density_meas_temp_su
exptl_crystal_density_meas_temp_su
exptl_crystal.density_meas_temp_su
flotation in aqueous KI
Description of method used to measure _exptl_crystal.density_meas.
_exptl_crystal_density_method
exptl_crystal_density_method
exptl_crystal.density_method
Description of the quality and habit of the crystal. The crystal dimensions should be provided using the exptl_crystal.size_* datanames.
_exptl_crystal_description
exptl_crystal_description
exptl_crystal.description
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.
_exptl_crystal_face_diffr_chi
exptl_crystal_face_diffr_chi
exptl_crystal_face.diffr_chi
_exptl_crystal_face_diffr_kappa
exptl_crystal_face_diffr_kappa
exptl_crystal_face.diffr_kappa
_exptl_crystal_face_diffr_phi
exptl_crystal_face_diffr_phi
exptl_crystal_face.diffr_phi
_exptl_crystal_face_diffr_psi
exptl_crystal_face_diffr_psi
exptl_crystal_face.diffr_psi
Miller indices of the crystal face.
exptl_crystal_face_hkl
exptl_crystal_face.hkl
_exptl_crystal_face_index_h
exptl_crystal_face_index_h
exptl_crystal_face.index_h
_exptl_crystal_face_index_k
exptl_crystal_face_index_k
exptl_crystal_face.index_k
_exptl_crystal_face_index_l
exptl_crystal_face_index_l
exptl_crystal_face.index_l
Perpendicular distance of face to the centre of rotation of the crystal.
_exptl_crystal_face_perp_dist
exptl_crystal_face_perp_dist
exptl_crystal_face.perp_dist
Code identifying a crystal.
_exptl_crystal_id
exptl_crystal_id
exptl_crystal.id
mounted in an argon-filled quartz capillary
Details of crystal growth and preparation of the crystals (e.g. mounting) prior to the intensity measurements.
_exptl_crystal_preparation
exptl_crystal_preparation
exptl_crystal.preparation
Details concerning the pressure history of the crystals.
_exptl_crystal_pressure_history
exptl_crystal_pressure_history
exptl_crystal.pressure_history
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.
_exptl_crystal_recrystallization_method
exptl_crystal_recrystallization_method
exptl_crystal.recrystallization_method
The length of needle/cylindrical crystals.
_exptl_crystal_size_length
exptl_crystal_size_length
exptl_crystal.size_length
The maximum dimension of a crystal.
_exptl_crystal_size_max
exptl_crystal_size_max
exptl_crystal.size_max
The median dimension of a crystal.
_exptl_crystal_size_mid
exptl_crystal_size_mid
exptl_crystal.size_mid
The minimum dimension of a crystal.
_exptl_crystal_size_min
exptl_crystal_size_min
exptl_crystal.size_min
The radius of a spherical or cylindrical crystal.
_exptl_crystal_size_rad
exptl_crystal_size_rad
exptl_crystal.size_rad
Details concerning the thermal history of the crystals.
_exptl_crystal_thermal_history
exptl_crystal_thermal_history
exptl_crystal.thermal_history
Total number of crystals used in the measurement of intensities.
_exptl_crystals_number
exptl_crystals_number
exptl.crystals_number
fiber electron diffraction
fiber neutron diffraction
fiber x-ray diffraction
other
single-crystal electron diffraction
single-crystal joint x-ray and electron diffraction
single-crystal joint x-ray and neutron diffraction
single-crystal neutron diffraction
single-crystal x-ray diffraction
solid-state nmr
solution nmr
theoretical model
The method used in the experiment.
exptl_method
exptl.method
29 structures
minimized average structure
A description of special aspects of the experimental method.
exptl_method_details
exptl.method_details
Details of the experiment prior to intensity measurement. See also _exptl_crystal.preparation
_exptl.details
_exptl_special_details
exptl_special_details
exptl.special_details
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.
_exptl_transmission_factor_max
exptl_transmission_factor_max
exptl.transmission_factor_max
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.
_exptl_transmission_factor_min
exptl_transmission_factor_min
exptl.transmission_factor_min
The function r = AtomType( s ) returns an atom type symbol (element name) from the atom site label.
function_AtomType
function.AtomType
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.
function_Closest
function.Closest
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.
function_SeitzFromJones
function.SeitzFromJones
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.
function_SymEquiv
function.SymEquiv
The function m = SymKey( s ) returns an integer index to the Seitz matrices from the character string of the form 'n_pqr'.
function_SymKey
function.SymKey
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.
function_SymLat
function.SymLat
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].
function_Symop
function.Symop
This label is a unique identifier for a particular site in the asymmetric unit of the crystal unit cell.
_geom_angle.atom_site_id_1
_geom_angle_atom_site_label_1
geom_angle_atom_site_label_1
geom_angle.atom_site_label_1
The unique identifier for the vertex atom of the angle.
_geom_angle.atom_site_id_2
_geom_angle_atom_site_label_2
geom_angle_atom_site_label_2
geom_angle.atom_site_label_2
_geom_angle.atom_site_id_3
_geom_angle_atom_site_label_3
geom_angle_atom_site_label_3
geom_angle.atom_site_label_3
The pair of distances between sites 1 - 2 and 2 - 3.
geom_angle_distances
geom_angle.distances
An arbitrary, unique identifier for the angle formed by the three atoms.
_geom_angle.id
geom_angle_id
geom_angle.id
Code signals if the angle is referred to in a publication or should be placed in a table of significant angles.
_geom_angle_publ_flag
geom_angle_publ_flag
geom_angle.publ_flag
4th symmetry operation applied
7th symm. posn.; +a on x; -b on y
no symmetry or translation to site
The set of data items which specify the symmetry operation codes which must be applied to the atom sites involved in the geometry angle. 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 _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
_geom_angle_site_symmetry_1
geom_angle_site_symmetry_1
geom_angle.site_symmetry_1
_geom_angle_site_symmetry_2
geom_angle_site_symmetry_2
geom_angle.site_symmetry_2
_geom_angle_site_symmetry_3
geom_angle_site_symmetry_3
geom_angle.site_symmetry_3
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.
_geom_angle
geom_angle_value
geom_angle.value
Standard uncertainty of the angle defined by the sites identified by _geom_angle.id.
_geom_angle.value_esd
_geom_angle_su
geom_angle_value_su
geom_angle.value_su
_geom_bond.atom_site_id_1
_geom_bond_atom_site_label_1
geom_bond_atom_site_label_1
geom_bond.atom_site_label_1
_geom_bond.atom_site_id_2
_geom_bond_atom_site_label_2
geom_bond_atom_site_label_2
geom_bond.atom_site_label_2
Intramolecular bond distance between the sites identified by _geom_bond.id
_geom_bond.dist
_geom_bond_distance
geom_bond_distance
geom_bond.distance
Increment added to the bond radii for the atomic species to specify the maximum permitted "bonded" distance between two atom sites.
geom_bond_distance_incr
geom.bond_distance_incr
Minimum permitted "bonded" distance between two atom sites.
geom_bond_distance_min
geom.bond_distance_min
Standard uncertainty of the intramolecular bond distance between the sites identified by _geom_bond.id.
_geom_bond.dist_esd
_geom_bond_distance_su
geom_bond_distance_su
geom_bond.distance_su
_geom_bond.id
geom_bond_id
geom_bond.id
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.
_geom_bond_multiplicity
geom_bond_multiplicity
geom_bond.multiplicity
This code signals whether the angle is referred to in a publication or should be placed in a table of significant angles.
_geom_bond_publ_flag
geom_bond_publ_flag
geom_bond.publ_flag
_geom_bond_site_symmetry_1
geom_bond_site_symmetry_1
geom_bond.site_symmetry_1
_geom_bond_site_symmetry_2
geom_bond_site_symmetry_2
geom_bond.site_symmetry_2
Bond valence calculated from the bond distance.
_geom_bond_valence
geom_bond_valence
geom_bond.valence
_geom_contact.atom_site_id_1
_geom_contact_atom_site_label_1
geom_contact_atom_site_label_1
geom_contact.atom_site_label_1
_geom_contact.atom_site_id_2
_geom_contact_atom_site_label_2
geom_contact_atom_site_label_2
geom_contact.atom_site_label_2
Intermolecular distance between the atomic sites identified by _geom_contact.id
_geom_contact.dist
_geom_contact_distance
geom_contact_distance
geom_contact.distance
Increment added to the bond radii for the atomic species to specify the maximum permitted "contact" distance between two "non-bonded" atom sites.
geom_contact_distance_incr
geom.contact_distance_incr
Minimum permitted "contact" distance between two "non-bonded" atom sites.
geom_contact_distance_min
geom.contact_distance_min
Standard uncertainty of the intermolecular distance between the atomic sites identified by _geom_contact.id.
_geom_contact.dist_esd
_geom_contact_distance_su
geom_contact_distance_su
geom_contact.distance_su
An identifier for the contact that is unique within the loop.
_geom_contact.id
geom_contact_id
geom_contact.id
This code signals whether the contact distance is referred to in a publication or should be placed in a list of significant contact distances.
_geom_contact_publ_flag
geom_contact_publ_flag
geom_contact.publ_flag
_geom_contact_site_symmetry_1
geom_contact_site_symmetry_1
geom_contact.site_symmetry_1
_geom_contact_site_symmetry_2
geom_contact_site_symmetry_2
geom_contact.site_symmetry_2
Angle subtended by the sites identified by _geom_hbond.id. The hydrogen at site H is at the apex of the angle.
_geom_hbond_angle_DHA
geom_hbond_angle_DHA
geom_hbond.angle_DHA
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.
_geom_hbond.angle_DHA_esd
_geom_hbond_angle_DHA_su
geom_hbond_angle_DHA_su
geom_hbond.angle_DHA_su
_geom_hbond.atom_site_id_A
_geom_hbond_atom_site_label_A
geom_hbond_atom_site_label_A
geom_hbond.atom_site_label_A
_geom_hbond.atom_site_id_D
_geom_hbond_atom_site_label_D
geom_hbond_atom_site_label_D
geom_hbond.atom_site_label_D
_geom_hbond.atom_site_id_H
_geom_hbond_atom_site_label_H
geom_hbond_atom_site_label_H
geom_hbond.atom_site_label_H
The set of data items which specify the distance between the three atom sites identified by _geom_hbond.id.
_geom_hbond.dist_DA
_geom_hbond_distance_DA
geom_hbond_distance_DA
geom_hbond.distance_DA
Standard uncertainty of the set of data items which specify the distance between the three atom sites identified by _geom_hbond.id.
_geom_hbond.dist_DA_esd
_geom_hbond_distance_DA_su
geom_hbond_distance_DA_su
geom_hbond.distance_DA_su
_geom_hbond.dist_DH
_geom_hbond_distance_DH
geom_hbond_distance_DH
geom_hbond.distance_DH
_geom_hbond.dist_DH_esd
_geom_hbond_distance_DH_su
geom_hbond_distance_DH_su
geom_hbond.distance_DH_su
_geom_hbond.dist_HA
_geom_hbond_distance_HA
geom_hbond_distance_HA
geom_hbond.distance_HA
_geom_hbond.dist_HA_esd
_geom_hbond_distance_HA_su
geom_hbond_distance_HA_su
geom_hbond.distance_HA_su
An identifier for the hydrogen bond that is unique within the loop.
_geom_hbond.id
geom_hbond_id
geom_hbond.id
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.
_geom_hbond_publ_flag
geom_hbond_publ_flag
geom_hbond.publ_flag
_geom_hbond_site_symmetry_A
geom_hbond_site_symmetry_A
geom_hbond.site_symmetry_A
_geom_hbond_site_symmetry_D
geom_hbond_site_symmetry_D
geom_hbond.site_symmetry_D
_geom_hbond_site_symmetry_H
geom_hbond_site_symmetry_H
geom_hbond.site_symmetry_H
Description of geometry information not covered by the existing data names in the geometry categories, such as least-squares planes.
_geom.details
_geom_special_details
geom_special_details
geom.special_details
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.
_geom_torsion
_geom_torsion.value
geom_torsion_angle
geom_torsion.angle
Standard uncertainty of the torsion angle.
_geom_torsion.value_esd
_geom_torsion_su
geom_torsion_angle_su
geom_torsion.angle_su
_geom_torsion.atom_site_id_1
_geom_torsion_atom_site_label_1
geom_torsion_atom_site_label_1
geom_torsion.atom_site_label_1
_geom_torsion.atom_site_id_2
_geom_torsion_atom_site_label_2
geom_torsion_atom_site_label_2
geom_torsion.atom_site_label_2
_geom_torsion.atom_site_id_3
_geom_torsion_atom_site_label_3
geom_torsion_atom_site_label_3
geom_torsion.atom_site_label_3
_geom_torsion.atom_site_id_4
_geom_torsion_atom_site_label_4
geom_torsion_atom_site_label_4
geom_torsion.atom_site_label_4
Distances between sites 1 - 2, 2 - 3 and 3 - 4.
geom_torsion_distances
geom_torsion.distances
An identifier for the torsion angle that is unique within its loop.
_geom_torsion.id
geom_torsion_id
geom_torsion.id
Code signals if the torsion angle is required for publication.
_geom_torsion_publ_flag
geom_torsion_publ_flag
geom_torsion.publ_flag
_geom_torsion_site_symmetry_1
geom_torsion_site_symmetry_1
geom_torsion.site_symmetry_1
_geom_torsion_site_symmetry_2
geom_torsion_site_symmetry_2
geom_torsion.site_symmetry_2
_geom_torsion_site_symmetry_3
geom_torsion_site_symmetry_3
geom_torsion.site_symmetry_3
_geom_torsion_site_symmetry_4
geom_torsion_site_symmetry_4
geom_torsion.site_symmetry_4
ASTM code assigned to journal.
_journal_coden_ASTM
journal_coden_ASTM
journal.coden_ASTM
Cambridge Cryst. Data Centre code assigned to journal.
_journal_coden_Cambridge
journal_coden_Cambridge
journal.coden_Cambridge
The postal address of the coeditor.
_journal.coeditor_address
_journal_coeditor_address
journal_coeditor_address
journal_coeditor.address
The coeditor identifier.
_journal.coeditor_code
_journal_coeditor_code
journal_coeditor_code
journal_coeditor.code
The email address of the coeditor.
_journal.coeditor_email
_journal_coeditor_email
journal_coeditor_email
journal_coeditor.email
The fax number of the coeditor.
_journal.coeditor_fax
_journal_coeditor_fax
journal_coeditor_fax
journal_coeditor.fax
The name of the coeditor.
_journal.coeditor_name
_journal_coeditor_name
journal_coeditor_name
journal_coeditor.name
Notes on coeditor interaction wrt this publication.
_journal.coeditor_notes
_journal_coeditor_notes
journal_coeditor_notes
journal_coeditor.notes
The phone number of the coeditor.
_journal.coeditor_phone
_journal_coeditor_phone
journal_coeditor_phone
journal_coeditor.phone
Journal data items are defined by the journal staff.
_journal_data_validation_number
journal_data_validation_number
journal.data_validation_number
Date when the publication was accepted.
_journal.date_accepted
_journal_date_accepted
journal_date_accepted
journal_date.accepted
Date when the publication was received from the coeditor.
_journal.date_from_coeditor
_journal_date_from_coeditor
journal_date_from_coeditor
journal_date.from_coeditor
Date when the publication was last sent to the printers.
_journal.date_printers_final
_journal_date_printers_final
journal_date_printers_final
journal_date.printers_final
Date when the publication was first sent to the printers.
_journal.date_printers_first
_journal_date_printers_first
journal_date_printers_first
journal_date.printers_first
Date when the publication proofs were received.
_journal.date_proofs_in
_journal_date_proofs_in
journal_date_proofs_in
journal_date.proofs_in
Date when the publication proofs were sent out.
_journal.date_proofs_out
_journal_date_proofs_out
journal_date_proofs_out
journal_date.proofs_out
Date when the completed copyright was received.
_journal.date_recd_copyright
_journal_date_recd_copyright
journal_date_recd_copyright
journal_date.recd_copyright
Date when the publication was received electronically.
_journal.date_recd_electronic
_journal_date_recd_electronic
journal_date_recd_electronic
journal_date.recd_electronic
Date when the publication was received as hard copy.
_journal.date_recd_hard_copy
_journal_date_recd_hard_copy
journal_date_recd_hard_copy
journal_date.recd_hard_copy
Date when the publication was sent to the coeditor.
_journal.date_to_coeditor
_journal_date_to_coeditor
journal_date_to_coeditor
journal_date.to_coeditor
Index number identifier of the JOURNAL_INDEX category.
_journal_index_id
journal_index_id
journal_index.id
Sub-term index assigned for the publication.
_journal_index_subterm
journal_index_subterm
journal_index.subterm
Term index assigned for the publication.
_journal_index_term
journal_index_term
journal_index.term
Type of index assigned for the publication.
_journal_index_type
journal_index_type
journal_index.type
Issue identifier within the journal.
_journal_issue
journal_issue
journal.issue
Language of the publication.
_journal_language
journal_language
journal.language
Full name of the journal.
_journal_name_full
journal_name_full
journal.name_full
First page of the publication in the journal.
_journal_page_first
journal_page_first
journal.page_first
Last page of the publication in the journal.
_journal_page_last
journal_page_last
journal.page_last
Category of the publication in the journal.
_journal_paper_category
journal_paper_category
journal.paper_category
DOI of the publication in the journal.
_journal_paper_doi
journal_paper_doi
journal.paper_doi
Number of the supplementary publication.
_journal_suppl_publ_number
journal_suppl_publ_number
journal.suppl_publ_number
Number of pages in the supplementary publication.
_journal_suppl_publ_pages
journal_suppl_publ_pages
journal.suppl_publ_pages
Postal address of the technical editor for this publication.
_journal.techeditor_address
_journal_techeditor_address
journal_techeditor_address
journal_techeditor.address
Code of the technical editor for this publication.
_journal.techeditor_code
_journal_techeditor_code
journal_techeditor_code
journal_techeditor.code
Email address of the technical editor for this publication.
_journal.techeditor_email
_journal_techeditor_email
journal_techeditor_email
journal_techeditor.email
Fax number of the technical editor for this publication.
_journal.techeditor_fax
_journal_techeditor_fax
journal_techeditor_fax
journal_techeditor.fax
Name of the technical editor for this publication.
_journal.techeditor_name
_journal_techeditor_name
journal_techeditor_name
journal_techeditor.name
Notes of the technical editor for this publication.
_journal.techeditor_notes
_journal_techeditor_notes
journal_techeditor_notes
journal_techeditor.notes
Phone number of the technical editor for this publication.
_journal.techeditor_phone
_journal_techeditor_phone
journal_techeditor_phone
journal_techeditor.phone
Data validation number assigned to journal.
journal_validation_number
journal.validation_number
Volume number of the publication.
_journal_volume
journal_volume
journal.volume
Year of the publication.
_journal_year
journal_year
journal.year
model_site_Cartn_xyz
model_site.Cartn_xyz
The set of three adp eigenvalues and associated eigenvectors in the form of 4 element List. Each list has the form (val, vecX, vecY, vecZ) where the vector elements are direction cosines to the orthogonal axes X,Y,Z. The lists are sorted in descending magnitude of val. That is, the list with the largest val is first, and the smallest val is last.
model_site_adp_eigen_system
model_site.adp_eigen_system
Matrix of dimensionless anisotropic atomic displacement parameters.
model_site_adp_matrix_beta
model_site.adp_matrix_beta
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.
model_site_display_colour
model_site.display_colour
Vector of fractional atom site coordinates.
model_site_fract_xyz
model_site.fract_xyz
An identifier for the model site that is unique within its loop.
_model_site.id
model_site_id
model_site.id
Index number of an atomic site in the connected molecule.
model_site_index
model_site.index
Code identifies a site in the atom_site category of data.
model_site_label
model_site.label
Index number of a distinct molecules in the cell, not related by symmetry.
model_site_mole_index
model_site.mole_index
Atomic radius of atom located at this site.
model_site_radius_bond
model_site.radius_bond
Atomic contact radius of atom specie located at this site.
model_site_radius_contact
model_site.radius_contact
model_site_symop
model_site.symop
Code to identify the atom specie(s) occupying this site.
model_site_type_symbol
model_site.type_symbol
The address of a publication author. If there is more than one author, this will be looped with _publ_author.name.
_publ_author_address
publ_author_address
publ_author.address
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.
_publ_author_email
publ_author_email
publ_author.email
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.
_publ_author_footnote
publ_author_footnote
publ_author.footnote
publ_author_id
publ_author.id
Identifier corresponding to this author in the audit_author list, if present.
publ_author_id_audit
publ_author.id_audit
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).
_publ_author_id_iucr
publ_author_id_iucr
publ_author.id_iucr
publ_author_id_orcid
publ_author.id_orcid
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.
_publ_author_name
publ_author_name
publ_author.name
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.
_publ_author_phone
publ_author_phone
publ_author.phone
A text section of a submitted paper.
_publ_body_contents
publ_body_contents
publ_body.contents
The functional role of the associated text section.
_publ_body_element
publ_body_element
publ_body.element
Enumerated state indicating the appropriate typesetting conventions for accented characters and special symbols in the text section.
_publ_body_format
publ_body_format
publ_body.format
Unique identifier for each part of the body of the paper.
_publ_body_label
publ_body_label
publ_body.label
Title of the associated section of text.
_publ_body_title
publ_body_title
publ_body.title
Department of Chemistry and Biochemistry University of Guelph Ontario Canada N1G 2W1
The address of the author submitting the manuscript and data block. This is the person contacted by the journal editorial staff.
_publ.contact_author_address
_publ_contact_author_address
publ_contact_author_address
publ_contact_author.address
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.
_publ.contact_author_email
_publ_contact_author_email
publ_contact_author_email
publ_contact_author.email
_publ.contact_author_fax
_publ_contact_author_fax
publ_contact_author_fax
publ_contact_author.fax
publ_contact_author_id
publ_contact_author.id
Identifier in the IUCr contact database of the author submitting the manuscript and datablock. This identifier may be available from the World Directory of Crystallographers (http://wdc.iucr.org).
_publ_contact_author_id_iucr
publ_contact_author_id_iucr
publ_contact_author.id_iucr
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 (http://orcid.org).
publ_contact_author_id_orcid
publ_contact_author.id_orcid
Professor George Ferguson
The name of the author(s) submitting the manuscript and data block. This is the person contacted by the journal editorial staff.
_publ.contact_author
_publ.contact_author_name
_publ_contact_author
_publ_contact_author_name
publ_contact_author_name
publ_contact_author.name
_publ.contact_author_phone
_publ_contact_author_phone
publ_contact_author_phone
publ_contact_author.phone
A letter submitted to the journal editor by the contact author.
_publ_contact_letter
publ_contact_letter
publ.contact_letter
A description of the wordprocessor package and computer used to create the manuscript stored as _publ_manuscript.processed.
_publ.manuscript_creation
_publ_manuscript_creation
publ_manuscript_creation
publ_manuscript.creation
Yes/No flags whether the corresponding data item marked for inclusion in a journal request list is a standard CIF definition or not.
_publ_manuscript_incl.extra_defn
_publ_manuscript_incl_extra_defn
publ_manuscript_incl_extra_defn
publ_manuscript_incl_extra.defn
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.
_publ_manuscript_incl.extra_info
_publ_manuscript_incl_extra_info
publ_manuscript_incl_extra_info
publ_manuscript_incl_extra.info
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.
_publ_manuscript_incl.extra_item
_publ_manuscript_incl_extra_item
publ_manuscript_incl_extra_item
publ_manuscript_incl_extra.item
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.
_publ.manuscript_processed
_publ_manuscript_processed
publ_manuscript_processed
publ_manuscript.processed
The full manuscript of a paper (excluding figures and possibly the tables) output as standard ASCII text.
_publ.manuscript_text
_publ_manuscript_text
publ_manuscript_text
publ_manuscript.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.
_publ.requested_category
_publ_requested_category
publ_requested_category
publ_requested.category
The name of the Co-editor whom the authors would like to process the submitted manuscript.
_publ.requested_coeditor_name
_publ_requested_coeditor_name
publ_requested_coeditor_name
publ_requested.coeditor_name
Name of the journal to which the manuscript is being submitted.
_publ.requested_journal
_publ_requested_journal
publ_requested_journal
publ_requested.journal
The abstract of the submitted paper.
_publ.section_abstract
_publ_section_abstract
publ_section_abstract
publ_section.abstract
The acknowledgements section of the submitted paper.
_publ.section_acknowledgements
_publ_section_acknowledgements
publ_section_acknowledgements
publ_section.acknowledgements
The comment section of the submitted paper.
_publ.section_comment
_publ_section_comment
publ_section_comment
publ_section.comment
The discussion section of the submitted paper.
_publ.section_discussion
_publ_section_discussion
publ_section_discussion
publ_section.discussion
The experimental section of the submitted paper.
_publ.section_experimental
_publ_section_experimental
publ_section_experimental
publ_section.experimental
The experimental preparation section of the submitted paper.
_publ.section_exptl_prep
_publ_section_exptl_prep
publ_section_exptl_prep
publ_section.exptl_prep
The experimental refinement section of the submitted paper.
_publ.section_exptl_refinement
_publ_section_exptl_refinement
publ_section_exptl_refinement
publ_section.exptl_refinement
The experimental solution section of the submitted paper.
_publ.section_exptl_solution
_publ_section_exptl_solution
publ_section_exptl_solution
publ_section.exptl_solution
The figure captions of the submitted paper.
_publ.section_figure_captions
_publ_section_figure_captions
publ_section_figure_captions
publ_section.figure_captions
The introduction section of the submitted paper.
_publ.section_introduction
_publ_section_introduction
publ_section_introduction
publ_section.introduction
The keywords of the submitted paper.
_publ.section_keywords
_publ_section_keywords
publ_section_keywords
publ_section.keywords
The references section of the submitted paper.
_publ.section_references
_publ_section_references
publ_section_references
publ_section.references
The related literature section of the submitted paper.
_publ.section_related_literature
_publ_section_related_literature
publ_section_related_literature
publ_section.related_literature
The synopsis of the submitted paper.
_publ.section_synopsis
_publ_section_synopsis
publ_section_synopsis
publ_section.synopsis
The table legends of the submitted paper.
_publ.section_table_legends
_publ_section_table_legends
publ_section_table_legends
publ_section.table_legends
The full title of the submitted paper.
_publ.section_title
_publ_section_title
publ_section_title
publ_section.title
Footnote (if any) to the title of the submitted paper.
_publ.section_title_footnote
_publ_section_title_footnote
publ_section_title_footnote
publ_section.title_footnote
Maximum density value in a difference Fourier map.
_refine.diff_density_max
_refine_diff_density_max
refine_diff_density_max
refine_diff.density_max
Standard uncertainty of the maximum density value in a difference Fourier map.
_refine.diff_density_max_esd
_refine_diff_density_max_su
refine_diff_density_max_su
refine_diff.density_max_su
Minimum density value in a difference Fourier map.
_refine.diff_density_min
_refine_diff_density_min
refine_diff_density_min
refine_diff.density_min
Standard uncertainty of the minimum density value in a difference Fourier map.
_refine.diff_density_min_esd
_refine_diff_density_min_su
refine_diff_density_min_su
refine_diff.density_min_su
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.
_refine.diff_density_rms
_refine_diff_density_rms
refine_diff_density_rms
refine_diff.density_rms
Standard uncertainty of the root mean square density value in a difference Fourier map.
_refine.diff_density_rms_esd
_refine_diff_density_rms_su
refine_diff_density_rms_su
refine_diff.density_rms_su
Bessel functions expansion up to 5th order. estimated accuracy of Bessel function better than 0.001 electrons
Gaussian integration using 16 points
Details concerning the evaluation of the structure factors using the expression given in _refine_ls.F_calc_formula.
_refine_ls_F_calc_details
refine_ls_F_calc_details
refine_ls.F_calc_details
Analytical expression used to calculate the structure factors.
_refine_ls_F_calc_formula
refine_ls_F_calc_formula
refine_ls.F_calc_formula
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.
_refine_ls_F_calc_precision
refine_ls_F_calc_precision
refine_ls.F_calc_precision
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
_refine.ls_R_Fsqd_factor_obs
_refine_ls_R_Fsqd_factor
refine_ls_R_Fsqd_factor
refine_ls.R_Fsqd_factor
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
_refine.ls_R_I_factor_obs
_refine_ls_R_I_factor
refine_ls_R_I_factor
refine_ls.R_I_factor
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
_refine.ls_R_factor_all
_refine_ls_R_factor_all
refine_ls_R_factor_all
refine_ls.R_factor_all
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
_refine.ls_R_factor_gt
_refine.ls_R_factor_obs
_refine_ls_R_factor_gt
_refine_ls_R_factor_obs
refine_ls_R_factor_gt
refine_ls.R_factor_gt
The measure of absolute structure as defined by Flack (1983). For centrosymmetric structures, the only permitted value, if the data name 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.
_refine.ls_abs_structure_Flack
_refine_ls_abs_structure_Flack
refine_ls_abs_structure_Flack
refine_ls.abs_structure_Flack
Standard uncertainty of the measure of absolute structure as defined by Flack (1983).
_refine.ls_abs_structure_Flack_esd
_refine_ls_abs_structure_Flack_su
refine_ls_abs_structure_Flack_su
refine_ls.abs_structure_Flack_su
The measure of absolute structure as defined by Rogers (1981). The value must lie in the 99.97% Gaussian confidence interval -1 -3u =< \h =< 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) =< \h =< (1.0 + 3u). Ref: Rogers, D. (1981). Acta Cryst. A37, 734-741.
_refine.ls_abs_structure_Rogers
_refine_ls_abs_structure_Rogers
refine_ls_abs_structure_Rogers
refine_ls.abs_structure_Rogers
Standard uncertainty of the measure of absolute structure as defined by Rogers (1981).
_refine.ls_abs_structure_Rogers_esd
_refine_ls_abs_structure_Rogers_su
refine_ls_abs_structure_Rogers_su
refine_ls.abs_structure_Rogers_su
Details on the absolute structure and how it was determined.
_refine.ls_abs_structure_details
_refine_ls_abs_structure_details
refine_ls_abs_structure_details
refine_ls.abs_structure_details
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.
_refine_ls_class_R_Fsqd_factor
refine_ls_class_R_Fsqd_factor
refine_ls_class.R_Fsqd_factor
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.
_refine_ls_class_R_I_factor
refine_ls_class_R_I_factor
refine_ls_class.R_I_factor
Residual factor for reflections in this class included in the refinement. See _refine_ls.R_factor_all definition for details.
_refine_ls_class_R_factor_all
refine_ls_class_R_factor_all
refine_ls_class.R_factor_all
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.
_refine_ls_class_R_factor_gt
_refine_ls_class_R_factor_obs
refine_ls_class_R_factor_gt
refine_ls_class.R_factor_gt
Code identifying a certain reflection class.
_refine_ls_class_code
refine_ls_class_code
refine_ls_class.code
Highest resolution for the reflections in this class. This corresponds to the smallest interplanar d value.
_refine_ls_class_d_res_high
refine_ls_class_d_res_high
refine_ls_class.d_res_high
Lowest resolution for the reflections in this class. This corresponds to the largest interplanar d value.
_refine_ls_class_d_res_low
refine_ls_class_d_res_low
refine_ls_class.d_res_low
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.
_refine_ls_class_wR_factor_all
refine_ls_class_wR_factor_all
refine_ls_class.wR_factor_all
Highest resolution for the reflections used in refinement. This corresponds to the smallest interplanar d value.
_refine.ls_d_res_high
_refine_ls_d_res_high
refine_ls_d_res_high
refine_ls.d_res_high
Lowest resolution for the reflections used in refinement. This corresponds to the largest interplanar d value.
_refine.ls_d_res_low
_refine_ls_d_res_low
refine_ls_d_res_low
refine_ls.d_res_low
Zachariasen coefficient r* = 0.347(5)e+04
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.
_refine.ls_extinction_coef
_refine_ls_extinction_coef
refine_ls_extinction_coef
refine_ls.extinction_coef
Standard uncertainty of the extinction coefficient.
_refine.ls_extinction_coef_esd
_refine_ls_extinction_coef_su
refine_ls_extinction_coef_su
refine_ls.extinction_coef_su
Larson approach
Larson, A. C. (1970). "Crystallographic Computing", edited by F. R. Ahmed. Eq. (22) p. 292. Copenhagen: Munksgaard.
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.
_refine.ls_extinction_expression
_refine_ls_extinction_expression
refine_ls_extinction_expression
refine_ls.extinction_expression
B-C type 2 Gaussian isotropic
Zachariasen
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.
_refine.ls_extinction_method
_refine_ls_extinction_method
refine_ls_extinction_method
refine_ls.extinction_method
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
_refine.ls_goodness_of_fit_all
_refine_ls_goodness_of_fit_all
refine_ls_goodness_of_fit_all
refine_ls.goodness_of_fit_all
Standard uncertainty of the least-squares goodness-of-fit parameter S for all reflections after the final cycle of refinement.
_refine.ls_goodness_of_fit_all_esd
_refine_ls_goodness_of_fit_all_su
refine_ls_goodness_of_fit_all_su
refine_ls.goodness_of_fit_all_su
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
_refine.ls_goodness_of_fit_gt
_refine.ls_goodness_of_fit_obs
_refine_ls_goodness_of_fit_gt
_refine_ls_goodness_of_fit_obs
refine_ls_goodness_of_fit_gt
refine_ls.goodness_of_fit_gt
Standard uncertainty of the least-squares goodness-of-fit parameter S for gt reflections after the final cycle of refinement.
_refine.ls_goodness_of_fit_gt_esd
_refine.ls_goodness_of_fit_obs_esd
_refine_ls_goodness_of_fit_gt_su
refine_ls_goodness_of_fit_gt_su
refine_ls.goodness_of_fit_gt_su
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
_refine.ls_goodness_of_fit_ref
_refine_ls_goodness_of_fit_ref
refine_ls_goodness_of_fit_ref
refine_ls.goodness_of_fit_ref
Code identifying how hydrogen atoms were treated in the refinement.
_refine.ls_hydrogen_treatment
_refine_ls_hydrogen_treatment
refine_ls_hydrogen_treatment
refine_ls.hydrogen_treatment
Code identifying the matrix type used for least-squares derivatives.
_refine.ls_matrix_type
_refine_ls_matrix_type
refine_ls_matrix_type
refine_ls.matrix_type
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.
_refine.ls_number_constraints
_refine_ls_number_constraints
refine_ls_number_constraints
refine_ls.number_constraints
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.
_refine.ls_number_parameters
_refine_ls_number_parameters
refine_ls_number_parameters
refine_ls.number_parameters
Number of unique reflections used in the least-squares refinement.
_refine.ls_number_reflns_all
_refine_ls_number_reflns
refine_ls_number_reflns
refine_ls.number_reflns
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.
_refine.ls_number_reflns_obs
_refine_ls_number_reflns_gt
refine_ls_number_reflns_gt
refine_ls.number_reflns_gt
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.
_refine.ls_number_restraints
_refine_ls_number_restraints
refine_ls_number_restraints
refine_ls.number_restraints
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
_refine.ls_restrained_S_all
_refine_ls_restrained_S_all
refine_ls_restrained_S_all
refine_ls.restrained_S_all
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
_refine.ls_restrained_S_obs
_refine_ls_restrained_S_gt
_refine_ls_restrained_S_obs
refine_ls_restrained_S_gt
refine_ls.restrained_S_gt
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.).
_refine.ls_shift_over_esd_max
_refine.ls_shift_over_su_max
_refine_ls_shift/esd_max
_refine_ls_shift/su_max
_refine_ls_shift_over_su_max
refine_ls_shift_over_su_max
refine_ls.shift_over_su_max
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.
_refine.ls_shift_over_su_max_lt
_refine_ls_shift/su_max_lt
refine_ls_shift_over_su_max_lt
refine_ls.shift_over_su_max_lt
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.).
_refine.ls_shift_over_esd_mean
_refine.ls_shift_over_su_mean
_refine_ls_shift/esd_mean
_refine_ls_shift/su_mean
_refine_ls_shift_over_su_mean
refine_ls_shift_over_su_mean
refine_ls.shift_over_su_mean
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.
_refine.ls_shift_over_su_mean_lt
_refine_ls_shift/su_mean_lt
refine_ls_shift_over_su_mean_lt
refine_ls.shift_over_su_mean_lt
Structure-factor coefficient used in the least-squares process.
_refine.ls_structure_factor_coef
_refine_ls_structure_factor_coef
refine_ls_structure_factor_coef
refine_ls.structure_factor_coef
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
_refine.ls_wR_factor_all
_refine_ls_wR_factor_all
refine_ls_wR_factor_all
refine_ls.wR_factor_all
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
_refine.ls_wR_factor_obs
_refine_ls_wR_factor_gt
_refine_ls_wR_factor_obs
refine_ls_wR_factor_gt
refine_ls.wR_factor_gt
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
_refine_ls_wR_factor_ref
refine_ls_wR_factor_ref
refine_ls.wR_factor_ref
Sigdel model of Konnert-Hendrickson: Sigdel = Afsig + Bfsig*(sin(\q)/\l - 1/6) Afsig = 22.0, Bfsig = 150.0 at the beginning of refinement. Afsig = 16.0, Bfsig = 60.0 at the end of refinement.
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'.
_refine.ls_weighting_details
_refine_ls_weighting_details
refine_ls_weighting_details
refine_ls.weighting_details
General description of the weighting scheme used in the least-squares. An enumerated code should be contained in this description.
_refine.ls_weighting_scheme
_refine_ls_weighting_scheme
refine_ls_weighting_scheme
refine_ls.weighting_scheme
Details of the refinement not specified by other data items.
_refine.details
_refine_special_details
refine_special_details
refine.special_details
The calculated real structure-factor component A =|Fcalc|cos(phase)
_refln_A_calc
refln_A_calc
refln.A_calc
The measured real structure-factor component A =|Fmeas|cos(phase)
_refln_A_meas
refln_A_meas
refln.A_meas
The calculated imaginary structure-factor component B =|Fcalc|sin(phase)
_refln_B_calc
refln_B_calc
refln.B_calc
The measured imaginary structure-factor component B =|Fmeas|sin(phase)
_refln_B_meas
refln_B_meas
refln.B_meas
The structure factor amplitude for the reflection calculated from the atom site data.
_refln_F_calc
refln_F_calc
refln.F_calc
The structure factor vector for the reflection calculated from the atom site data.
_refln_F_complex
refln_F_complex
refln.F_complex
The structure factor amplitude for the reflection derived from the measured intensities.
_refln_F_meas
refln_F_meas
refln.F_meas
Standard uncertainty of the measured structure factor amplitude.
_refln.F_meas_sigma
_refln_F_meas_su
_refln_F_sigma
refln_F_meas_su
refln.F_meas_su
The structure factor amplitude squared for the reflection calculated from the atom site data.
_refln_F_squared_calc
refln_F_squared_calc
refln.F_squared_calc
_refln_F_squared_meas
refln_F_squared_meas
refln.F_squared_meas
Standard uncertainty of the measured structure factor squared.
_refln.F_squared_sigma
_refln_F_squared_meas_su
_refln_F_squared_sigma
refln_F_squared_meas_su
refln.F_squared_meas_su
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.
_refln_Lp_factor
refln_Lp_factor
refln.Lp_factor
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.
_refln_class_code
refln_class_code
refln.class_code
The distance in angstroms between lattice planes in the crystal with the indices _refln.hkl for this reflection.
_refln_d_spacing
refln_d_spacing
refln.d_spacing
The figure of merit m for this reflection. int P~alpha~ exp(i*alpha) dalpha m = -------------------------------- int P~alpha~ dalpha P~a~ = the probability that the phase angle a is correct int is taken over the range alpha = 0 to 2 pi.
refln_fom
refln.fom
Atomic scattering factor table for the scattering angle of this diffraction vector and atom types in structure.
refln_form_factor_table
refln.form_factor_table
The Miller indices as a reciprocal space vector.
refln_hkl
refln.hkl
Code indicating how the reflection was included in the refinement and R-factor calculations.
_refln.observed_status
_refln.status
_refln_include_status
_refln_observed_status
refln_include_status
refln.include_status
_refln_index_h
refln_index_h
refln.index_h
_refln_index_k
refln_index_k
refln.index_k
_refln_index_l
refln_index_l
refln.index_l
The intensity of the reflection calculated from the atom site data.
_refln_intensity_calc
refln_intensity_calc
refln.intensity_calc
The intensity of the reflection derived from the diffraction measurements.
_refln_intensity_meas
refln_intensity_meas
refln.intensity_meas
Standard uncertainty of the measured intensity.
_refln.intensity_sigma
_refln_intensity_meas_su
_refln_intensity_sigma
refln_intensity_meas_su
refln.intensity_meas_su
Mean path length through the crystal for this diffraction vector.
_refln_mean_path_length_tbar
refln_mean_path_length_tbar
refln.mean_path_length_tbar
The phase of the calculated structure-factor.
_refln_phase_calc
refln_phase_calc
refln.phase_calc
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.
_refln_phase_meas
refln_phase_meas
refln.phase_meas
Status code of reflection in the structure refinement process.
_refln_refinement_status
refln_refinement_status
refln.refinement_status
Code identifying the scale (if there is more than one scale) used convert the measured structure factor to a common absolute value.
_refln_scale_group_code
refln_scale_group_code
refln.scale_group_code
The (sin theta)/lambda value for this reflection.
_refln.sint_over_lambda
_refln_sin_theta_over_lambda
_refln_sint/lambda
refln_sin_theta_over_lambda
refln.sin_theta_over_lambda
The symmetry reinforcement factor corresponding to the number of times the reflection indices are generated identically from the space-group symmetry operations.
_refln_symmetry_epsilon
refln_symmetry_epsilon
refln.symmetry_epsilon
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.
_refln_symmetry_multiplicity
refln_symmetry_multiplicity
refln.symmetry_multiplicity
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.
_refln_wavelength
refln_wavelength
refln.wavelength
Code identifying the wavelength in DIFFRN_RADIATION_WAVELENGTH list.
_refln_wavelength_id
refln_wavelength_id
refln.wavelength_id
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.
_reflns_Friedel_coverage
reflns_Friedel_coverage
reflns.Friedel_coverage
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 '.'
_reflns_Friedel_fraction_full
reflns_Friedel_fraction_full
reflns.Friedel_fraction_full
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 '.'
_reflns_Friedel_fraction_max
reflns_Friedel_fraction_max
reflns.Friedel_fraction_max
Yes or No flag on whether the anomalous dispersion scattering components will be applied in the F complex calculation. See _refln.F_complex
reflns_apply_dispersion_to_Fcalc
reflns.apply_dispersion_to_Fcalc
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
_reflns_class_R_Fsqd_factor
reflns_class_R_Fsqd_factor
reflns_class.R_Fsqd_factor
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
_reflns_class_R_I_factor
reflns_class_R_I_factor
reflns_class.R_I_factor
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
_reflns_class_R_factor_all
reflns_class_R_factor_all
reflns_class.R_factor_all
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
_reflns_class_R_factor_gt
_reflns_class_R_factor_observed
reflns_class_R_factor_gt
reflns_class.R_factor_gt
_reflns_class_code
reflns_class_code
reflns_class.code
_reflns_class_d_res_high
reflns_class_d_res_high
reflns_class.d_res_high
_reflns_class_d_res_low
reflns_class_d_res_low
reflns_class.d_res_low
H0L0 common projection reflections
_reflns_class_description
reflns_class_description
reflns_class.description
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 to the nature of the structure and the procedures used.
_reflns_class_number_gt
_reflns_class_number_observed
reflns_class_number_gt
reflns_class.number_gt
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 to the nature of the structure and the procedures used.
_reflns_class_number_total
reflns_class_number_total
reflns_class.number_total
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.
_reflns_class_wR_factor_all
reflns_class_wR_factor_all
reflns_class.wR_factor_all
Highest resolution for the final REFLN data set. This corresponds to the smallest interplanar d value.
_reflns_d_resolution_high
reflns_d_resolution_high
reflns.d_resolution_high
Lowest resolution for the final REFLN data set. This corresponds to the largest interplanar d value.
_reflns_d_resolution_low
reflns_d_resolution_low
reflns.d_resolution_low
_reflns_limit_h_max
reflns_limit_h_max
reflns.limit_h_max
_reflns_limit_h_min
reflns_limit_h_min
reflns.limit_h_min
_reflns_limit_k_max
reflns_limit_k_max
reflns.limit_k_max
_reflns_limit_k_min
reflns_limit_k_min
reflns.limit_k_min
_reflns_limit_l_max
reflns_limit_l_max
reflns.limit_l_max
_reflns_limit_l_min
reflns_limit_l_min
reflns.limit_l_min
Maximum Miller indices of refined diffraction reflections.
reflns_limit_max
reflns.limit_max
Minimum Miller indices of refined diffraction reflections.
reflns_limit_min
reflns.limit_min
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 to the nature of the structure and the procedures used.
_reflns.number_obs
_reflns_number_gt
_reflns_number_obs
_reflns_number_observed
reflns_number_gt
reflns.number_gt
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 to the nature of the structure and the procedures used.
_reflns.number_all
_reflns_number_all
_reflns_number_total
reflns_number_total
reflns.number_total
Code identifying a reflection scale group. These names need not correspond to _diffrn_scale_group.code names.
_reflns_scale_group_code
reflns_scale_group_code
reflns_scale.group_code
Structure factor scale for this scale group.
_reflns_scale_meas_F
reflns_scale_meas_F
reflns_scale.meas_F
Structure factor squared scale for this scale group.
_reflns_scale_meas_F_squared
reflns_scale_meas_F_squared
reflns_scale.meas_F_squared
Net intensity scale for this scale group.
_reflns_scale_meas_intensity
reflns_scale_meas_intensity
reflns_scale.meas_intensity
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.
_reflns_shell_Rmerge_F_all
reflns_shell_Rmerge_F_all
reflns_shell.Rmerge_F_all
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.
_reflns_shell.Rmerge_F_obs
_reflns_shell_Rmerge_F_gt
_reflns_shell_Rmerge_F_obs
reflns_shell_Rmerge_F_gt
reflns_shell.Rmerge_F_gt
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.
_reflns_shell_Rmerge_I_all
reflns_shell_Rmerge_I_all
reflns_shell.Rmerge_I_all
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.
_reflns_shell.Rmerge_I_obs
_reflns_shell_Rmerge_I_gt
_reflns_shell_Rmerge_I_obs
reflns_shell_Rmerge_I_gt
reflns_shell.Rmerge_I_gt
Highest resolution for the reflections in this shell. This corresponds to the smallest interplanar d value.
_reflns_shell_d_res_high
reflns_shell_d_res_high
reflns_shell.d_res_high
Resolution for the reflections in this shell stored as the list of lowest and highest values. This is the category key.
reflns_shell_d_res_limits
reflns_shell.d_res_limits
Lowest resolution for the reflections in this shell. This corresponds to the largest interplanar d value.
_reflns_shell_d_res_low
reflns_shell_d_res_low
reflns_shell.d_res_low
Ratio of the mean intensity in a shell to the mean standard uncertainty of the intensities in the shell.
_reflns_shell.meanI_over_sigI_all
_reflns_shell.meanI_over_uI_all
_reflns_shell_meanI_over_sigI_all
_reflns_shell_meanI_over_uI_all
reflns_shell_meanI_over_suI_all
reflns_shell.meanI_over_suI_all
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.
_reflns_shell.meanI_over_sigI_gt
_reflns_shell.meanI_over_sigI_obs
_reflns_shell.meanI_over_uI_gt
_reflns_shell_meanI_over_sigI_gt
_reflns_shell_meanI_over_sigI_obs
_reflns_shell_meanI_over_uI_gt
reflns_shell_meanI_over_suI_gt
reflns_shell.meanI_over_suI_gt
Total count of reflections measured for this resolution shell.
_reflns_shell_number_measured_all
reflns_shell_number_measured_all
reflns_shell.number_measured_all
Number of reflections measured for this resolution shell which are significantly intense (see _reflns.threshold_expression).
_reflns_shell.number_measured_obs
_reflns_shell_number_measured_gt
_reflns_shell_number_measured_obs
reflns_shell_number_measured_gt
reflns_shell.number_measured_gt
Count of symmetry-unique reflections possible in this reflection shell.
_reflns_shell.number_possible_all
_reflns_shell_number_possible
reflns_shell_number_possible
reflns_shell.number_possible
Count of symmetry-unique reflections present in this reflection shell.
_reflns_shell_number_unique_all
reflns_shell_number_unique_all
reflns_shell.number_unique_all
Number of symmetry-unique reflections present in this reflection shell which are significantly intense (see _reflns.threshold_expression).
_reflns_shell.number_unique_obs
_reflns_shell_number_unique_gt
_reflns_shell_number_unique_obs
reflns_shell_number_unique_gt
reflns_shell.number_unique_gt
Percentage of reflections present in this shell over that possible.
_reflns_shell_percent_possible_all
reflns_shell_percent_possible_all
reflns_shell.percent_possible_all
Percentage of reflections present in this shell which are significantly intense (see _reflns.threshold_expression), over that possible.
_reflns_shell.percent_possible_obs
_reflns_shell_percent_possible_gt
_reflns_shell_percent_possible_obs
reflns_shell_percent_possible_gt
reflns_shell.percent_possible_gt
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.
_reflns.details
_reflns_special_details
reflns_special_details
reflns.special_details
I>2u(I)
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.
_reflns.observed_criterion
_reflns_observed_criterion
_reflns_threshold_expression
reflns_threshold_expression
reflns.threshold_expression
triclinic (anorthic) primitive lattice
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.
space_group_Bravais_type
space_group.Bravais_type
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.
space_group_IT_coordinate_system_code
space_group.IT_coordinate_system_code
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.
_space_group_IT_number
_symmetry.Int_Tables_number
_symmetry_Int_Tables_number
space_group_IT_number
space_group.IT_number
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.
space_group_Laue_class
space_group.Laue_class
C 2/m
C m m m
F m -3
F m -3 m
F m m m
I 4/m
I 4/m m m
I m -3
I m -3 m
I m m m
P -1
P -3
P -3 1 m
P -3 m 1
P 2/m
P 4/m
P 4/m m m
P 6/m
P 6/m m m
P m -3
P m -3 m
P m m m
R -3
R -3 m
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.
space_group_Patterson_name_H-M
space_group.Patterson_name_H-M
Symbol for the lattice centring. This symbol may be dependent on the coordinate system chosen.
space_group_centring_type
space_group.centring_type
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.
_space_group_crystal_system
space_group_crystal_system
space_group.crystal_system
Arbitrary identifier for each entry in the _space_group_generator.xyz list.
space_group_generator_key
space_group_generator.key
c glide reflection through the plane (x,1/4,z) chosen as one of the generators of the space group
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.
space_group_generator_xyz
space_group_generator.xyz
Number of unique symmetry elements in the space group.
space_group_multiplicity
space_group.multiplicity
P 2/n 2/n 2/n (origin at -1)
R -3 2/m
space group No. 10
space group No. 166 rhomb
space group No. 48 origin 2
_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.
_space_group_name_H-M_alt
space_group_name_H-M_alt
space_group.name_H-M_alt
A free-text description of the code appearing in _space_group.name_H-M_alt.
space_group_name_H-M_alt_description
space_group.name_H-M_alt_description
P 21/n 21/m 21/a
full symbol for Pnma
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.
_symmetry.space_group_name_H-M
_symmetry_space_group_name_H-M
space_group_name_H-M_full
space_group.name_H-M_full
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 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 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.
space_group_name_H-M_ref
space_group.name_H-M_ref
P 2ac 2n
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]
_space_group_name_Hall
_symmetry.space_group_name_Hall
_symmetry_space_group_name_Hall
space_group_name_Hall
space_group.name_Hall
C2h.5
Schoenflies symbol for space group No. 14
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.
space_group_name_Schoenflies
space_group.name_Schoenflies
4/m
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.
space_group_point_group_H-M
space_group.point_group_H-M
A matrix containing the symmetry rotation operations of a space group | r11 r12 r13 | R = | r21 r22 r23 | | r31 r32 r33 |
space_group_symop_R
space_group_symop.R
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 |
space_group_symop_RT
space_group_symop.RT
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 |
space_group_symop_Seitz_matrix
space_group_symop.Seitz_matrix
A vector containing the symmetry translation operations of a space group.
space_group_symop_T
space_group_symop.T
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.
_space_group_symop_id
_symmetry_equiv.pos_site_id
_symmetry_equiv_pos_site_id
space_group_symop_id
space_group_symop.id
An optional text description of a particular symmetry operation of the space group.
space_group_symop_operation_description
space_group_symop.operation_description
glide reflection through the plane (x,1/4,z) with glide vector (1/2)c
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.
_space_group_symop_operation_xyz
_symmetry_equiv.pos_as_xyz
_symmetry_equiv_pos_as_xyz
space_group_symop_operation_xyz
space_group_symop.operation_xyz
This dataname 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.
_symmetry_cell_setting
symmetry_cell_setting
symmetry.cell_setting
The bond valence parameter B used in the expression s = exp[(Ro - R)/B] where s is the valence of bond length R.
_valence_param_B
valence_param_B
valence_param.B
The bond valence parameter Ro used in the expression s = exp[(Ro - R)/B] where s is the valence of bond length R.
_valence_param_Ro
valence_param_Ro
valence_param.Ro
Atom type symbol for atom 1 forming a bond whose valence parameters are given in this category.
_valence_param_atom_1
valence_param_atom_1
valence_param.atom_1
The formal charge of the atom 1 whose bond valence parameters are given in this category.
_valence_param_atom_1_valence
valence_param_atom_1_valence
valence_param.atom_1_valence
Atom type symbol for atom 2 forming a bond whose valence parameters are given in this category.
_valence_param_atom_2
valence_param_atom_2
valence_param.atom_2
The formal charge of the atom 2 whose bond valence parameters are given in this category.
_valence_param_atom_2_valence
valence_param_atom_2_valence
valence_param.atom_2_valence
Details of valence parameters of stated bond.
_valence_param_details
valence_param_details
valence_param.details
Unique index loop number of the valence parameter loop.
_valence_param_id
valence_param_id
valence_param.id
Code linking parameters to the key _valence_ref.id key in the reference list in category VALENCE_REF.
_valence_param_ref_id
valence_param_ref_id
valence_param.ref_id
Unique loop code of the valence references.
_valence_ref_id
valence_ref_id
valence_ref.id
Literature reference from which the valence parameters identified by _valence_param.id were taken.
_valence_ref_reference
valence_ref_reference
valence_ref.reference
A row, column or function in a table.
DATA_ITEMS
An unordered set of id:value elements.
Table
Case-insensitive CIF2 character sequence with leading underscore and no ASCII whitespace.
Tag
hasNumericalData
hasSymbolData
Ordered set of values of the same type. Operations across arrays are equivalent to operations across elements of the Array.
Array
the class of all data represented using the CIF dictionaries.
CIF
A timestamp. Text formats must use date-time or full-date productions of RFC 3339 ABNF.
Datetime
A complex number.
Complex
The class of concepts defined in the dictionary definition language.
DDL_CONCEPT
Implied by the context of the attribute.
Implied
Ordered set of numerical values for a tensor. Tensor operations such as dot and cross products, are valid cross matrix objects. A matrix with a single dimension is interpreted as a row or column vector as required.
Matrix
Shape3IntegerMatrix
Data items correspond to a type. Its individuals are the actual data strings or numbers.
_type
DATA_VALUE
Ordered set of values. Elements need not be of same contents type.
List
Single value.
Single
Shape3x3RealMatrix
Shape3RealMatrix
ISO standard date format <yyyy>-<mm>- .
Use DateTime for all new dictionaries.
Date
A string composed of an integer optionally followed by an underscore or space and three or more digits.
Symop
A superclass of CIF categories used to categorize data items. Only data items belonging to the same category can be placed in the same table.
CIF_CATEGORIZED
CATEGORY
Represents a single row in a table with data items as direct parts.
ROW
Syntactically a table instance in a CIF file may be written as loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 -x,-y,-z 3 -x,1/2+y,1/2-z 4 x,1/2-y,1/2+z but the actual TABLE individual is just the data rows: 1 x,y,z 2 -x,-y,-z 3 -x,1/2+y,1/2-z 4 x,1/2-y,1/2+z
Represent a table with rows as spatial direct parts.
The syntax of individual tables starts with the 'loop_' keyword followed by the name of the data items and then the actual data.
TABLE
A part of a whole.
In a 4D mereology, 'hasSpatialPart' is a relation that isolates a proper part that extends itself in time within the overall lifetime of the whole, without covering the full spatial extension of the 4D whole (i.e. is not a temporal part).
hasSpatialPart
Positive or negative integer number.
Integer
Case-insensitive sequence of CIF2 characters containing no ASCII whitespace.
Code
Case-sensitive sequence of CIF2 characters.
Text
Floating-point real number.
Real
A non-transitive spatial part.
Direct parthood was first introduced in the European Materials & Modelling Ontology (EMMO). It allows to introduce a hierarchy of well-defined levels of granularity.
hasSpatialDirectPart