#\#CIF_2.0 ########################################################################## # # # CIF CORE DICTIONARY # # # ########################################################################## data_CIF_CORE _dictionary.title CIF_CORE _dictionary.class Instance _dictionary.version 3.3.0 _dictionary.date 2024-08-28 _dictionary.uri https://raw.githubusercontent.com/COMCIFS/cif_core/master/cif_core.dic _dictionary.ddl_conformance 4.2.0 _dictionary.namespace CifCore _description.text ; The CIF_CORE dictionary defines data items that are common to all domains of crystallographic studies. These definitions are mostly used within the Crystallographic Information Framework (CIF). ; save_CIF_CORE_HEAD _definition.id CIF_CORE_HEAD _definition.scope Category _definition.class Head _definition.update 2024-05-15 _description.text ; The CIF_CORE_HEAD category is the top-level category for all categories in the CIF_CORE dictionary. ; _name.category_id CIF_CORE _name.object_id CIF_CORE_HEAD save_ save_DIFFRACTION _definition.id DIFFRACTION _definition.scope Category _definition.class Set _definition.update 2024-05-15 _description.text ; The DICTIONARY group encompassing the CORE DIFFRACTION data items defined and used within the Crystallographic Information Framework (CIF). ; _name.category_id CIF_CORE_HEAD _name.object_id DIFFRACTION save_ save_DIFFRN _definition.id DIFFRN _definition.scope Category _definition.class Set _definition.update 2022-05-09 _description.text ; The CATEGORY of data items used to describe the diffraction experiment. ; _name.category_id DIFFRACTION _name.object_id DIFFRN _category_key.name '_diffrn.id' save_ save_diffrn.ambient_environment _definition.id '_diffrn.ambient_environment' _alias.definition_id '_diffrn_ambient_environment' _definition.update 2012-11-26 _description.text ; The gas or liquid environment of the crystal sample, if not air. ; _name.category_id diffrn _name.object_id ambient_environment _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text loop_ _description_example.case 'He' 'vacuum' 'mother liquor' save_ save_diffrn.ambient_pressure _definition.id '_diffrn.ambient_pressure' _alias.definition_id '_diffrn_ambient_pressure' _definition.update 2023-01-13 _description.text ; Mean hydrostatic pressure at which intensities were measured. ; _name.category_id diffrn _name.object_id ambient_pressure _type.purpose Measurand _type.source Recorded _type.container Single _type.contents Real _enumeration.range 0.0: _units.code kilopascals save_ save_diffrn.ambient_pressure_su _definition.id '_diffrn.ambient_pressure_su' loop_ _alias.definition_id '_diffrn_ambient_pressure_su' '_diffrn.ambient_pressure_esd' _definition.update 2023-07-01 _description.text ; Standard uncertainty of _diffrn.ambient_pressure. ; _name.category_id diffrn _name.object_id ambient_pressure_su _name.linked_item_id '_diffrn.ambient_pressure' _units.code kilopascals _import.get [{'file':templ_attr.cif 'save':general_su}] save_ save_diffrn.ambient_pressure_gt _definition.id '_diffrn.ambient_pressure_gt' _alias.definition_id '_diffrn_ambient_pressure_gt' _definition.update 2012-12-13 _description.text ; Mean hydrostatic pressure above which intensities were measured. These items allow for a pressure range to be given. _diffrn.ambient_pressure should be used in preference to this item when possible. ; _name.category_id diffrn _name.object_id ambient_pressure_gt _type.purpose Number _type.source Recorded _type.container Single _type.contents Real _enumeration.range 0.0: _units.code kilopascals save_ save_diffrn.ambient_pressure_lt _definition.id '_diffrn.ambient_pressure_lt' _alias.definition_id '_diffrn_ambient_pressure_lt' _definition.update 2012-12-13 _description.text ; Mean hydrostatic pressure below which intensities were measured. These items allow for a pressure range to be given. _diffrn.ambient_pressure should be used in preference to this item when possible. ; _name.category_id diffrn _name.object_id ambient_pressure_lt _type.purpose Number _type.source Recorded _type.container Single _type.contents Real _enumeration.range 0.0: _units.code kilopascals save_ save_diffrn.ambient_temperature _definition.id '_diffrn.ambient_temperature' loop_ _alias.definition_id '_diffrn_ambient_temperature' '_diffrn_ambient_temp' '_diffrn.ambient_temp' _definition.update 2012-11-26 _description.text ; Mean temperature at which intensities were measured. ; _name.category_id diffrn _name.object_id ambient_temperature _type.purpose Measurand _type.source Recorded _type.container Single _type.contents Real _enumeration.range 0.0: _units.code kelvins save_ save_diffrn.ambient_temperature_su _definition.id '_diffrn.ambient_temperature_su' loop_ _alias.definition_id '_diffrn_ambient_temperature_su' '_diffrn_ambient_temp_su' '_diffrn.ambient_temp_esd' _definition.update 2021-03-03 _description.text ; Standard uncertainty of _diffrn.ambient_temperature. ; _name.category_id diffrn _name.object_id ambient_temperature_su _name.linked_item_id '_diffrn.ambient_temperature' _units.code kelvins _import.get [{'file':templ_attr.cif 'save':general_su}] save_ save_diffrn.ambient_temperature_details _definition.id '_diffrn.ambient_temperature_details' loop_ _alias.definition_id '_diffrn_ambient_temp_details' '_diffrn.ambient_temp_details' _definition.update 2014-06-12 _description.text ; A description of special aspects of temperature control during data collection. ; _name.category_id diffrn _name.object_id ambient_temperature_details _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text save_ save_diffrn.ambient_temperature_gt _definition.id '_diffrn.ambient_temperature_gt' loop_ _alias.definition_id '_diffrn_ambient_temp_gt' '_diffrn_ambient_temperature_gt' '_diffrn.ambient_temp_gt' _definition.update 2012-12-13 _description.text ; Mean temperature above which intensities were measured. These items allow for a temperature range to be given. _diffrn.ambient_temperature should be used in preference to this item when possible. ; _name.category_id diffrn _name.object_id ambient_temperature_gt _type.purpose Number _type.source Recorded _type.container Single _type.contents Real _enumeration.range 0.0: _units.code kelvins save_ save_diffrn.ambient_temperature_lt _definition.id '_diffrn.ambient_temperature_lt' loop_ _alias.definition_id '_diffrn_ambient_temp_lt' '_diffrn_ambient_temperature_lt' '_diffrn.ambient_temp_lt' _definition.update 2012-12-13 _description.text ; Mean temperature below which intensities were measured. These items allow for a temperature range to be given. _diffrn.ambient_temperature should be used in preference to this item when possible. ; _name.category_id diffrn _name.object_id ambient_temperature_lt _type.purpose Number _type.source Recorded _type.container Single _type.contents Real _enumeration.range 0.0: _units.code kelvins save_ save_diffrn.crystal_id _definition.id '_diffrn.crystal_id' _definition.update 2022-05-09 _description.text ; Identifier for the crystal from which diffraction data were collected. This is a pointer to _exptl_crystal.id. ; _name.category_id diffrn _name.object_id crystal_id _name.linked_item_id '_exptl_crystal.id' _type.purpose Link _type.source Assigned _type.container Single _type.contents Word save_ save_diffrn.crystal_support _definition.id '_diffrn.crystal_support' _definition.update 2014-06-12 _description.text ; The physical device used to support the crystal during data collection. ; _name.category_id diffrn _name.object_id crystal_support _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text loop_ _description_example.case 'glass capillary' 'quartz capillary' 'fiber' 'metal loop' save_ save_diffrn.crystal_treatment _definition.id '_diffrn.crystal_treatment' _alias.definition_id '_diffrn_crystal_treatment' _definition.update 2012-11-26 _description.text ; Remarks about how the crystal was treated prior to intensity measurement. Particularly relevant when intensities were measured at low temperature. ; _name.category_id diffrn _name.object_id crystal_treatment _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text loop_ _description_example.case 'equilibrated in hutch for 24 hours' 'flash frozen in liquid nitrogen' 'slow cooled with direct air stream' save_ save_diffrn.id _definition.id '_diffrn.id' _definition.update 2022-05-09 _description.text ; Unique identifier for a diffraction data set collected under particular diffraction conditions. ; _name.category_id diffrn _name.object_id id _type.purpose Key _type.source Assigned _type.container Single _type.contents Word save_ save_diffrn.measured_fraction_theta_full _definition.id '_diffrn.measured_fraction_theta_full' _alias.definition_id '_diffrn_measured_fraction_theta_full' _definition.update 2013-01-20 _description.text ; Fraction of unique (symmetry-independent) reflections measured out to _diffrn_reflns.theta_full. ; _name.category_id diffrn _name.object_id measured_fraction_theta_full _type.purpose Number _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0:1.0 _units.code none save_ save_diffrn.measured_fraction_theta_max _definition.id '_diffrn.measured_fraction_theta_max' _alias.definition_id '_diffrn_measured_fraction_theta_max' _definition.update 2013-01-20 _description.text ; Fraction of unique (symmetry-independent) reflections measured out to _diffrn_reflns.theta_max. ; _name.category_id diffrn _name.object_id measured_fraction_theta_max _type.purpose Number _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0:1.0 _units.code none save_ save_diffrn.special_details _definition.id '_diffrn.special_details' loop_ _alias.definition_id '_diffrn_special_details' '_diffrn.details' _definition.update 2012-11-26 _description.text ; Special details of the diffraction measurement process. Should include information about source instability, crystal motion, degradation, etc. ; _name.category_id diffrn _name.object_id special_details _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text _description_example.case ; The results may not be entirely reliable as the measurement was made during a heat wave when the air-conditioning had failed. ; save_ save_diffrn.symmetry_description _definition.id '_diffrn.symmetry_description' _alias.definition_id '_diffrn_symmetry_description' _definition.update 2012-11-26 _description.text ; Recorded diffraction point symmetry, systematic absences and possible space group(s) or superspace group(s) compatible with these. ; _name.category_id diffrn _name.object_id symmetry_description _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text save_ save_CELL _definition.id CELL _definition.scope Category _definition.class Set _definition.update 2023-03-02 _description.text ; The CATEGORY of data items used to describe the parameters of the crystal unit cell. ; _name.category_id DIFFRN _name.object_id CELL _category_key.name '_cell.diffrn_id' save_ save_cell.angle_alpha _definition.id '_cell.angle_alpha' _alias.definition_id '_cell_angle_alpha' _name.category_id cell _name.object_id angle_alpha _import.get [{'file':templ_attr.cif 'save':cell_angle}] save_ save_cell.angle_alpha_su _definition.id '_cell.angle_alpha_su' loop_ _alias.definition_id '_cell_angle_alpha_su' '_cell.angle_alpha_esd' _name.category_id cell _name.object_id angle_alpha_su _name.linked_item_id '_cell.angle_alpha' _import.get [{'file':templ_attr.cif 'save':cell_angle_su}] save_ save_cell.angle_beta _definition.id '_cell.angle_beta' _alias.definition_id '_cell_angle_beta' _name.category_id cell _name.object_id angle_beta _import.get [{'file':templ_attr.cif 'save':cell_angle}] save_ save_cell.angle_beta_su _definition.id '_cell.angle_beta_su' loop_ _alias.definition_id '_cell_angle.beta_su' '_cell_angle_beta_su' '_cell.angle_beta_esd' _name.category_id cell _name.object_id angle_beta_su _name.linked_item_id '_cell.angle_beta' _import.get [{'file':templ_attr.cif 'save':cell_angle_su}] save_ save_cell.angle_gamma _definition.id '_cell.angle_gamma' _alias.definition_id '_cell_angle_gamma' _name.category_id cell _name.object_id angle_gamma _import.get [{'file':templ_attr.cif 'save':cell_angle}] save_ save_cell.angle_gamma_su _definition.id '_cell.angle_gamma_su' loop_ _alias.definition_id '_cell_angle.gamma_su' '_cell_angle_gamma_su' '_cell.angle_gamma_esd' _name.category_id cell _name.object_id angle_gamma_su _name.linked_item_id '_cell.angle_gamma' _import.get [{'file':templ_attr.cif 'save':cell_angle_su}] save_ save_cell.atomic_mass _definition.id '_cell.atomic_mass' _definition.update 2012-11-22 _description.text ; Atomic mass of the contents of the unit cell. This calculated from the atom sites present in the ATOM_TYPE list, rather than the ATOM_SITE lists of atoms in the refined model. ; _name.category_id cell _name.object_id atomic_mass _type.purpose Number _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0: _units.code dalton _method.purpose Evaluation _method.expression ; mass = 0. Loop t as atom_type { mass += t.number_in_cell * t.atomic_mass } _cell.atomic_mass = mass ; save_ save_cell.convert_uij_to_betaij _definition.id '_cell.convert_Uij_to_betaij' _definition.update 2021-09-24 _description.text ; The reciprocal space matrix for converting the U(ij) matrix of atomic displacement parameters to a dimensionless beta(IJ) matrix. The ADP factor in a structure factor expression: t = exp - 2π^2^ ( U11 h h a* a* + ...... 2 U23 k l b* c* ) t = exp - 0.25 ( B11 h h a* a* + ...... 2 B23 k l b* c* ) = exp - ( β11 h h + ............ 2 β23 k l ) The conversion of the U or B matrices to the β matrix β = C U C = C B C /8π^2^ where C is conversion matrix defined here. ; _name.category_id cell _name.object_id convert_Uij_to_betaij _type.purpose Measurand _type.source Derived _type.container Matrix _type.dimension '[3,3]' _type.contents Real _units.code reciprocal_angstroms _method.purpose Evaluation _method.expression ; With c as cell _cell.convert_Uij_to_betaij = 1.4142 * Pi * Matrix([[ c.reciprocal_length_a, 0, 0 ], [ 0, c.reciprocal_length_b, 0 ], [ 0, 0, c.reciprocal_length_c ]]) ; save_ save_cell.convert_uij_to_betaij_su _definition.id '_cell.convert_Uij_to_betaij_su' _definition.update 2023-07-01 _description.text ; Standard uncertainty of _cell.convert_Uij_to_betaij. ; _name.category_id cell _name.object_id convert_Uij_to_betaij_su _name.linked_item_id '_cell.convert_Uij_to_betaij' _type.purpose SU _type.source Related _type.container Matrix _type.dimension '[3,3]' _type.contents Real _units.code reciprocal_angstroms save_ save_cell.convert_uiso_to_uij _definition.id '_cell.convert_Uiso_to_Uij' _definition.update 2021-07-07 _description.text ; The reciprocal space matrix for converting the isotropic Uiso atomic displacement parameter to the anisotropic matrix Uij. | 1 cos(γ*) cos(β*) | U[i,j] = Uiso * | cos(γ*) 1 cos(α*) | | cos(β*) cos(α*) 1 | ; _name.category_id cell _name.object_id convert_Uiso_to_Uij _type.purpose Measurand _type.source Derived _type.container Matrix _type.dimension '[3,3]' _type.contents Real _units.code none _method.purpose Evaluation _method.expression ; With c as cell _cell.convert_Uiso_to_Uij = [[ 1., Cosd(c.reciprocal_angle_gamma), Cosd(c.reciprocal_angle_beta) ], [ Cosd(c.reciprocal_angle_gamma), 1., Cosd(c.reciprocal_angle_alpha) ], [ Cosd(c.reciprocal_angle_beta), Cosd(c.reciprocal_angle_alpha), 1. ]] ; save_ save_cell.convert_uiso_to_uij_su _definition.id '_cell.convert_Uiso_to_Uij_su' _definition.update 2023-07-01 _description.text ; Standard uncertainty of _cell.convert_Uiso_to_Uij. ; _name.category_id cell _name.object_id convert_Uiso_to_Uij_su _name.linked_item_id '_cell.convert_Uiso_to_Uij' _type.purpose SU _type.source Related _type.container Matrix _type.dimension '[3,3]' _type.contents Real _units.code none save_ save_cell.diffrn_id _definition.id '_cell.diffrn_id' _definition.update 2023-02-01 _description.text ; A pointer to the diffraction conditions to which this cell has been applied, for example, to locate and extract diffraction peaks. These will normally be the same conditions as those under which the cell was measured, but some legacy data sets may have used a cell measured under differing conditions, in which case those conditions should be indicated using the _cell_measurement.condition_id data item. ; _name.category_id cell _name.object_id diffrn_id _name.linked_item_id '_diffrn.id' _type.purpose Link _type.source Related _type.container Single _type.contents Word save_ save_cell.formula_units_z _definition.id '_cell.formula_units_Z' _alias.definition_id '_cell_formula_units_Z' _definition.update 2021-03-01 _description.text ; The number of the formula units in the unit cell as specified by _chemical_formula.structural, _chemical_formula.moiety or _chemical_formula.sum. ; _name.category_id cell _name.object_id formula_units_Z _type.purpose Number _type.source Assigned _type.container Single _type.contents Integer _enumeration.range 1: _units.code none save_ save_cell.length_a _definition.id '_cell.length_a' _alias.definition_id '_cell_length_a' _name.category_id cell _name.object_id length_a _import.get [{'file':templ_attr.cif 'save':cell_length}] save_ save_cell.length_a_su _definition.id '_cell.length_a_su' loop_ _alias.definition_id '_cell_length_a_su' '_cell.length_a_esd' _name.category_id cell _name.object_id length_a_su _name.linked_item_id '_cell.length_a' _import.get [{'file':templ_attr.cif 'save':cell_length_su}] save_ save_cell.length_b _definition.id '_cell.length_b' _alias.definition_id '_cell_length_b' _name.category_id cell _name.object_id length_b _import.get [{'file':templ_attr.cif 'save':cell_length}] save_ save_cell.length_b_su _definition.id '_cell.length_b_su' loop_ _alias.definition_id '_cell_length_b_su' '_cell.length_b_esd' _name.category_id cell _name.object_id length_b_su _name.linked_item_id '_cell.length_b' _import.get [{'file':templ_attr.cif 'save':cell_length_su}] save_ save_cell.length_c _definition.id '_cell.length_c' _alias.definition_id '_cell_length_c' _name.category_id cell _name.object_id length_c _import.get [{'file':templ_attr.cif 'save':cell_length}] save_ save_cell.length_c_su _definition.id '_cell.length_c_su' loop_ _alias.definition_id '_cell_length_c_su' '_cell.length_c_esd' _name.category_id cell _name.object_id length_c_su _name.linked_item_id '_cell.length_c' _import.get [{'file':templ_attr.cif 'save':cell_length_su}] save_ save_cell.metric_tensor _definition.id '_cell.metric_tensor' _definition.update 2021-07-07 _description.text ; The direct space (covariant) metric tensor used to transform vectors and coordinates from real (direct) to reciprocal space. ; _name.category_id cell _name.object_id metric_tensor _type.purpose Number _type.source Derived _type.container Matrix _type.dimension '[3,3]' _type.contents Real _units.code angstrom_squared _method.purpose Evaluation _method.expression ; with c as cell _cell.metric_tensor = [[ c.vector_a*c.vector_a, c.vector_a*c.vector_b, c.vector_a*c.vector_c ], [ c.vector_b*c.vector_a, c.vector_b*c.vector_b, c.vector_b*c.vector_c ], [ c.vector_c*c.vector_a, c.vector_c*c.vector_b, c.vector_c*c.vector_c ]] ; save_ save_cell.orthogonal_matrix _definition.id '_cell.orthogonal_matrix' _definition.update 2021-07-07 _description.text ; Orthogonal matrix of the crystal unit cell. Definition uses Rollet's axial assignments with cell vectors a,b,c aligned with orthogonal axes X,Y,Z so that c||Z and b in plane YZ. ; _name.category_id cell _name.object_id orthogonal_matrix _type.purpose Number _type.source Derived _type.container Matrix _type.dimension '[3,3]' _type.contents Real _units.code angstroms _method.purpose Evaluation _method.expression ; With c as cell _cell.orthogonal_matrix = [ [ c.length_a*Sind(c.angle_beta)*Sind(c.reciprocal_angle_gamma), 0, 0 ], [ -c.length_a*Sind(c.angle_beta)*Cosd(c.reciprocal_angle_gamma), c.length_b*Sind(c.angle_alpha), 0 ], [ c.length_a*Cosd(c.angle_beta), c.length_b*Cosd(c.angle_alpha), c.length_c ]] ; save_ save_cell.reciprocal_angle_alpha _definition.id '_cell.reciprocal_angle_alpha' _alias.definition_id '_cell_reciprocal_angle_alpha' _definition.update 2013-01-18 _description.text ; Reciprocal of the angle between _cell.length_b and _cell.length_c. Ref: Buerger, M. J. (1942). X-ray Crystallography, p. 360. New York: John Wiley & Sons Inc. ; _name.category_id cell _name.object_id reciprocal_angle_alpha _type.purpose Measurand _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0:180.0 _units.code degrees _method.purpose Evaluation _method.expression ; With c as cell _cell.reciprocal_angle_alpha = Acosd((Cosd(c.angle_beta)*Cosd(c.angle_gamma)-Cosd(c.angle_alpha))/ (Sind(c.angle_beta)*Sind(c.angle_gamma))) ; save_ save_cell.reciprocal_angle_alpha_su _definition.id '_cell.reciprocal_angle_alpha_su' loop_ _alias.definition_id '_cell_reciprocal_angle_alpha_su' '_cell.reciprocal_angle_alpha_esd' _definition.update 2021-03-03 _description.text ; Standard uncertainty of _cell.reciprocal_angle_alpha. ; _name.category_id cell _name.object_id reciprocal_angle_alpha_su _name.linked_item_id '_cell.reciprocal_angle_alpha' _units.code degrees _import.get [{'file':templ_attr.cif 'save':general_su}] save_ save_cell.reciprocal_angle_beta _definition.id '_cell.reciprocal_angle_beta' _alias.definition_id '_cell_reciprocal_angle_beta' _definition.update 2013-01-18 _description.text ; Reciprocal of the angle between _cell.length_a and _cell.length_c. Ref: Buerger, M. J. (1942). X-ray Crystallography, p. 360. New York: John Wiley & Sons Inc. ; _name.category_id cell _name.object_id reciprocal_angle_beta _type.purpose Measurand _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0:180.0 _units.code degrees _method.purpose Evaluation _method.expression ; With c as cell _cell.reciprocal_angle_beta = Acosd((Cosd(c.angle_alpha)*Cosd(c.angle_gamma)-Cosd(c.angle_beta))/ (Sind(c.angle_alpha)*Sind(c.angle_gamma))) ; save_ save_cell.reciprocal_angle_beta_su _definition.id '_cell.reciprocal_angle_beta_su' loop_ _alias.definition_id '_cell_reciprocal_angle_beta_su' '_cell.reciprocal_angle_beta_esd' _definition.update 2021-03-03 _description.text ; Standard uncertainty of _cell.reciprocal_angle_beta. ; _name.category_id cell _name.object_id reciprocal_angle_beta_su _name.linked_item_id '_cell.reciprocal_angle_beta' _units.code degrees _import.get [{'file':templ_attr.cif 'save':general_su}] save_ save_cell.reciprocal_angle_gamma _definition.id '_cell.reciprocal_angle_gamma' _alias.definition_id '_cell_reciprocal_angle_gamma' _definition.update 2016-09-09 _description.text ; Reciprocal of the angle between _cell.length_a and _cell.length_b. Ref: Buerger, M. J. (1942). X-ray Crystallography, p. 360. New York: John Wiley & Sons Inc. ; _name.category_id cell _name.object_id reciprocal_angle_gamma _type.purpose Measurand _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0:180.0 _units.code degrees _method.purpose Evaluation _method.expression ; With c as cell _cell.reciprocal_angle_gamma = Acosd((Cosd(c.angle_alpha)*Cosd(c.angle_beta)-Cosd(c.angle_gamma))/ (Sind(c.angle_alpha)*Sind(c.angle_beta))) ; save_ save_cell.reciprocal_angle_gamma_su _definition.id '_cell.reciprocal_angle_gamma_su' loop_ _alias.definition_id '_cell_reciprocal_angle_gamma_su' '_cell.reciprocal_angle_gamma_esd' _definition.update 2023-07-01 _description.text ; Standard uncertainty of _cell.reciprocal_angle_gamma. ; _name.category_id cell _name.object_id reciprocal_angle_gamma_su _name.linked_item_id '_cell.reciprocal_angle_gamma' _units.code degrees _import.get [{'file':templ_attr.cif 'save':general_su}] save_ save_cell.reciprocal_length_a _definition.id '_cell.reciprocal_length_a' _alias.definition_id '_cell_reciprocal_length_a' _definition.update 2012-11-22 _description.text ; Reciprocal of the _cell.length_a. ; _name.category_id cell _name.object_id reciprocal_length_a _type.purpose Measurand _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0: _units.code reciprocal_angstroms _method.purpose Evaluation _method.expression ; _cell.reciprocal_length_a = Norm ( _cell.reciprocal_vector_a ) ; save_ save_cell.reciprocal_length_a_su _definition.id '_cell.reciprocal_length_a_su' loop_ _alias.definition_id '_cell_reciprocal_length_a_su' '_cell.reciprocal_length_a_esd' _definition.update 2021-03-03 _description.text ; Standard uncertainty of _cell.reciprocal_length_a. ; _name.category_id cell _name.object_id reciprocal_length_a_su _name.linked_item_id '_cell.reciprocal_length_a' _units.code reciprocal_angstroms _import.get [{'file':templ_attr.cif 'save':general_su}] save_ save_cell.reciprocal_length_b _definition.id '_cell.reciprocal_length_b' _alias.definition_id '_cell_reciprocal_length_b' _definition.update 2012-11-22 _description.text ; Reciprocal of the _cell.length_b. ; _name.category_id cell _name.object_id reciprocal_length_b _type.purpose Measurand _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0: _units.code reciprocal_angstroms _method.purpose Evaluation _method.expression ; _cell.reciprocal_length_b = Norm ( _cell.reciprocal_vector_b ) ; save_ save_cell.reciprocal_length_b_su _definition.id '_cell.reciprocal_length_b_su' loop_ _alias.definition_id '_cell_reciprocal_length_b_su' '_cell.reciprocal_length_b_esd' _definition.update 2021-03-03 _description.text ; Standard uncertainty of _cell.reciprocal_length_b. ; _name.category_id cell _name.object_id reciprocal_length_b_su _name.linked_item_id '_cell.reciprocal_length_b' _units.code reciprocal_angstroms _import.get [{'file':templ_attr.cif 'save':general_su}] save_ save_cell.reciprocal_length_c _definition.id '_cell.reciprocal_length_c' _alias.definition_id '_cell_reciprocal_length_c' _definition.update 2012-11-22 _description.text ; Reciprocal of the _cell.length_c. ; _name.category_id cell _name.object_id reciprocal_length_c _type.purpose Measurand _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0: _units.code reciprocal_angstroms _method.purpose Evaluation _method.expression ; _cell.reciprocal_length_c = Norm ( _cell.reciprocal_vector_c ) ; save_ save_cell.reciprocal_length_c_su _definition.id '_cell.reciprocal_length_c_su' loop_ _alias.definition_id '_cell_reciprocal_length_c_su' '_cell.reciprocal_length_c_esd' _definition.update 2023-07-01 _description.text ; Standard uncertainty of _cell.reciprocal_length_c. ; _name.category_id cell _name.object_id reciprocal_length_c_su _name.linked_item_id '_cell.reciprocal_length_c' _units.code reciprocal_angstroms _import.get [{'file':templ_attr.cif 'save':general_su}] save_ save_cell.reciprocal_metric_tensor _definition.id '_cell.reciprocal_metric_tensor' _definition.update 2021-07-07 _description.text ; The reciprocal (contravariant) metric tensor used to transform vectors and coordinates from reciprocal space to real (direct) space. ; _name.category_id cell _name.object_id reciprocal_metric_tensor _type.purpose Measurand _type.source Derived _type.container Matrix _type.dimension '[3,3]' _type.contents Real _units.code reciprocal_angstrom_squared _method.purpose Evaluation _method.expression ; with c as cell _cell.reciprocal_metric_tensor = [ [ c.reciprocal_vector_a*c.reciprocal_vector_a, c.reciprocal_vector_a*c.reciprocal_vector_b, c.reciprocal_vector_a*c.reciprocal_vector_c ], [ c.reciprocal_vector_b*c.reciprocal_vector_a, c.reciprocal_vector_b*c.reciprocal_vector_b, c.reciprocal_vector_b*c.reciprocal_vector_c ], [ c.reciprocal_vector_c*c.reciprocal_vector_a, c.reciprocal_vector_c*c.reciprocal_vector_b, c.reciprocal_vector_c*c.reciprocal_vector_c ]] ; save_ save_cell.reciprocal_metric_tensor_su _definition.id '_cell.reciprocal_metric_tensor_su' _definition.update 2023-07-01 _description.text ; Standard uncertainty of _cell.reciprocal_metric_tensor. ; _name.category_id cell _name.object_id reciprocal_metric_tensor_su _name.linked_item_id '_cell.reciprocal_metric_tensor' _type.purpose SU _type.source Related _type.container Matrix _type.dimension '[3,3]' _type.contents Real _units.code reciprocal_angstrom_squared save_ save_cell.reciprocal_orthogonal_matrix _definition.id '_cell.reciprocal_orthogonal_matrix' _definition.update 2021-07-07 _description.text ; Orthogonal matrix of the reciprocal space. The matrix may be used to transform the non-orthogonal vector h = (h,k,l) into the orthogonal indices p = (p,q,r) M h = p ; _name.category_id cell _name.object_id reciprocal_orthogonal_matrix _type.purpose Measurand _type.source Derived _type.container Matrix _type.dimension '[3,3]' _type.contents Real _units.code reciprocal_angstroms _method.purpose Evaluation _method.expression ; _cell.reciprocal_orthogonal_matrix = Inverse( Transpose( _cell.orthogonal_matrix )) ; save_ save_cell.reciprocal_orthogonal_matrix_su _definition.id '_cell.reciprocal_orthogonal_matrix_su' _definition.update 2023-07-01 _description.text ; Standard uncertainty of _cell.reciprocal_orthogonal_matrix. ; _name.category_id cell _name.object_id reciprocal_orthogonal_matrix_su _name.linked_item_id '_cell.reciprocal_orthogonal_matrix' _type.purpose SU _type.source Related _type.container Matrix _type.dimension '[3,3]' _type.contents Real _units.code reciprocal_angstroms save_ save_cell.reciprocal_vector_a _definition.id '_cell.reciprocal_vector_a' _definition.update 2021-07-07 _description.text ; Reciprocal of the _cell.vector_a. ; _name.category_id cell _name.object_id reciprocal_vector_a _type.purpose Measurand _type.source Derived _type.container Matrix _type.dimension '[3]' _type.contents Real _units.code reciprocal_angstroms _method.purpose Evaluation _method.expression ; With c as cell _cell.reciprocal_vector_a = c.vector_b ^ c.vector_c / _cell.volume ; save_ save_cell.reciprocal_vector_a_su _definition.id '_cell.reciprocal_vector_a_su' _definition.update 2023-07-01 _description.text ; Standard uncertainty of _cell.reciprocal_vector_a. ; _name.category_id cell _name.object_id reciprocal_vector_a_su _name.linked_item_id '_cell.reciprocal_vector_a' _type.purpose SU _type.source Related _type.container Matrix _type.dimension '[3]' _type.contents Real _units.code reciprocal_angstroms save_ save_cell.reciprocal_vector_b _definition.id '_cell.reciprocal_vector_b' _definition.update 2021-07-07 _description.text ; Reciprocal of the _cell.vector_b. ; _name.category_id cell _name.object_id reciprocal_vector_b _type.purpose Measurand _type.source Derived _type.container Matrix _type.dimension '[3]' _type.contents Real _units.code reciprocal_angstroms _method.purpose Evaluation _method.expression ; With c as cell _cell.reciprocal_vector_b = c.vector_c ^ c.vector_a / _cell.volume ; save_ save_cell.reciprocal_vector_b_su _definition.id '_cell.reciprocal_vector_b_su' _definition.update 2023-07-01 _description.text ; Standard uncertainty of _cell.reciprocal_vector_b. ; _name.category_id cell _name.object_id reciprocal_vector_b_su _name.linked_item_id '_cell.reciprocal_vector_b' _type.purpose SU _type.source Related _type.container Matrix _type.dimension '[3]' _type.contents Real _units.code reciprocal_angstroms save_ save_cell.reciprocal_vector_c _definition.id '_cell.reciprocal_vector_c' _definition.update 2021-07-07 _description.text ; Reciprocal of the _cell.vector_c. ; _name.category_id cell _name.object_id reciprocal_vector_c _type.purpose Measurand _type.source Derived _type.container Matrix _type.dimension '[3]' _type.contents Real _units.code reciprocal_angstroms _method.purpose Evaluation _method.expression ; With c as cell _cell.reciprocal_vector_c = c.vector_a ^ c.vector_b / _cell.volume ; save_ save_cell.reciprocal_vector_c_su _definition.id '_cell.reciprocal_vector_c_su' _definition.update 2023-07-01 _description.text ; Standard uncertainty of _cell.reciprocal_vector_c. ; _name.category_id cell _name.object_id reciprocal_vector_c_su _name.linked_item_id '_cell.reciprocal_vector_c' _type.purpose SU _type.source Related _type.container Matrix _type.dimension '[3]' _type.contents Real _units.code reciprocal_angstroms save_ save_cell.special_details _definition.id '_cell.special_details' loop_ _alias.definition_id '_cell_special_details' '_cell.details' _definition.update 2012-11-22 _description.text ; Description of special aspects of the cell choice, noting possible alternative settings. ; _name.category_id cell _name.object_id special_details _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text save_ save_cell.vector_a _definition.id '_cell.vector_a' _definition.update 2021-07-07 _description.text ; The cell vector along the x axis. ; _name.category_id cell _name.object_id vector_a _type.purpose Measurand _type.source Derived _type.container Matrix _type.dimension '[3]' _type.contents Real _units.code angstroms _method.purpose Evaluation _method.expression ; _cell.vector_a = _cell.orthogonal_matrix * Matrix([1,0,0]) ; save_ save_cell.vector_a_su _definition.id '_cell.vector_a_su' _definition.update 2023-07-01 _description.text ; Standard uncertainty of _cell.vector_a. ; _name.category_id cell _name.object_id vector_a_su _name.linked_item_id '_cell.vector_a' _type.purpose SU _type.source Related _type.container Matrix _type.dimension '[3]' _type.contents Real _units.code angstroms save_ save_cell.vector_b _definition.id '_cell.vector_b' _definition.update 2021-07-07 _description.text ; The cell vector along the y axis. ; _name.category_id cell _name.object_id vector_b _type.purpose Measurand _type.source Derived _type.container Matrix _type.dimension '[3]' _type.contents Real _units.code angstroms _method.purpose Evaluation _method.expression ; _cell.vector_b = _cell.orthogonal_matrix * Matrix([0,1,0]) ; save_ save_cell.vector_b_su _definition.id '_cell.vector_b_su' _definition.update 2023-07-01 _description.text ; Standard uncertainty of _cell.vector_b. ; _name.category_id cell _name.object_id vector_b_su _name.linked_item_id '_cell.vector_b' _type.purpose SU _type.source Related _type.container Matrix _type.dimension '[3]' _type.contents Real _units.code angstroms save_ save_cell.vector_c _definition.id '_cell.vector_c' _definition.update 2021-07-07 _description.text ; The cell vector along the z axis. ; _name.category_id cell _name.object_id vector_c _type.purpose Measurand _type.source Derived _type.container Matrix _type.dimension '[3]' _type.contents Real _units.code angstroms _method.purpose Evaluation _method.expression ; _cell.vector_c = _cell.orthogonal_matrix * Matrix([0,0,1]) ; save_ save_cell.vector_c_su _definition.id '_cell.vector_c_su' _definition.update 2023-07-01 _description.text ; Standard uncertainty of _cell.vector_c. ; _name.category_id cell _name.object_id vector_c_su _name.linked_item_id '_cell.vector_c' _type.purpose SU _type.source Related _type.container Matrix _type.dimension '[3]' _type.contents Real _units.code angstroms save_ save_cell.volume _definition.id '_cell.volume' _alias.definition_id '_cell_volume' _definition.update 2013-03-07 _description.text ; Volume of the crystal unit cell. ; _name.category_id cell _name.object_id volume _type.purpose Measurand _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0: _units.code angstrom_cubed _method.purpose Evaluation _method.expression ; With c as cell _cell.volume = c.vector_a * ( c.vector_b ^ c.vector_c ) ; save_ save_cell.volume_su _definition.id '_cell.volume_su' loop_ _alias.definition_id '_cell_volume_su' '_cell.volume_esd' _definition.update 2014-06-08 _description.text ; Standard uncertainty of _cell.volume. ; _name.category_id cell _name.object_id volume_su _name.linked_item_id '_cell.volume' _units.code angstrom_cubed _import.get [{'file':templ_attr.cif 'save':general_su}] save_ save_CELL_MEASUREMENT _definition.id CELL_MEASUREMENT _definition.scope Category _definition.class Set _definition.update 2022-05-25 _description.text ; The CATEGORY of data items used to describe the measurement of the cell parameters. ; _name.category_id CELL _name.object_id CELL_MEASUREMENT _category_key.name '_cell_measurement.diffrn_id' save_ save_cell_measurement.condition_id _definition.id '_cell_measurement.condition_id' _definition.update 2023-02-01 _description.text ; A pointer to the diffraction conditions used for cell measurement, where different to the diffraction conditions used for data collection. ; _name.category_id cell_measurement _name.object_id condition_id _name.linked_item_id '_diffrn.id' _type.purpose Link _type.source Related _type.container Single _type.contents Word _method.purpose Definition _method.expression ; _enumeration.default = _cell_measurement.diffrn_id ; save_ save_cell_measurement.diffrn_id _definition.id '_cell_measurement.diffrn_id' _definition.update 2023-02-01 _description.text ; A pointer to the diffraction experiment to which the measured cell has been applied. ; _name.category_id cell_measurement _name.object_id diffrn_id _name.linked_item_id '_diffrn.id' _type.purpose Link _type.source Related _type.container Single _type.contents Word save_ save_cell_measurement.pressure _definition.id '_cell_measurement.pressure' _definition_replaced.id 1 _definition_replaced.by '_diffrn.ambient_pressure' _alias.definition_id '_cell_measurement_pressure' _definition.update 2022-05-25 _description.text ; **DEPRECATED** The pressure at which the unit-cell parameters were measured (not the pressure used to synthesize the sample). Replaced by '_diffrn.ambient_pressure' ; _name.category_id cell_measurement _name.object_id pressure _type.purpose Measurand _type.source Recorded _type.container Single _type.contents Real _enumeration.range 0.0: _units.code kilopascals save_ save_cell_measurement.pressure_su _definition.id '_cell_measurement.pressure_su' _definition_replaced.id 1 _definition_replaced.by '_diffrn.ambient_pressure_su' loop_ _alias.definition_id '_cell_measurement_pressure_su' '_cell_measurement.pressure_esd' _definition.update 2022-05-22 _description.text ; ** DEPRECATED ** Standard uncertainty of _cell_measurement.pressure. ; _name.category_id cell_measurement _name.object_id pressure_su _name.linked_item_id '_cell_measurement.pressure' _units.code kilopascals _import.get [{'file':templ_attr.cif 'save':general_su}] save_ save_cell_measurement.radiation _definition.id '_cell_measurement.radiation' _definition_replaced.id 1 _definition_replaced.by . _alias.definition_id '_cell_measurement_radiation' _definition.update 2022-05-22 _description.text ; ** DEPRECATED ** Description of the radiation used to measure the unit-cell data. Items from the DIFFRN_RADIATION category should be used instead of this item. ; _name.category_id cell_measurement _name.object_id radiation _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text loop_ _description_example.case 'neutron' 'X-ray tube' 'synchrotron' save_ save_cell_measurement.reflns_used _definition.id '_cell_measurement.reflns_used' _alias.definition_id '_cell_measurement_reflns_used' _definition.update 2021-03-01 _description.text ; Total number of reflections used to determine the unit cell. The reflections may be specified as cell_measurement_refln items. ; _name.category_id cell_measurement _name.object_id reflns_used _type.purpose Number _type.source Assigned _type.container Single _type.contents Integer _enumeration.range 3: _units.code none save_ save_cell_measurement.temperature _definition.id '_cell_measurement.temperature' _definition_replaced.id 1 _definition_replaced.by '_diffrn.ambient_temperature' loop_ _alias.definition_id '_cell_measurement_temperature' '_cell_measurement_temp' '_cell_measurement.temp' _definition.update 2022-05-25 _description.text ; ** DEPRECATED ** The temperature at which the unit-cell parameters were measured (not the temperature of synthesis). _diffrn.ambient_temperature should be used instead of this item. ; _name.category_id cell_measurement _name.object_id temperature _type.purpose Measurand _type.source Recorded _type.container Single _type.contents Real _enumeration.range 0.0: _units.code kelvins save_ save_cell_measurement.temperature_su _definition.id '_cell_measurement.temperature_su' _definition_replaced.id 1 _definition_replaced.by '_diffrn.ambient_temperature_su' loop_ _alias.definition_id '_cell_measurement_temp_su' '_cell_measurement.temp_esd' _definition.update 2022-05-22 _description.text ; ** DEPRECATED ** Standard uncertainty of _cell_measurement.temperature. ; _name.category_id cell_measurement _name.object_id temperature_su _name.linked_item_id '_cell_measurement.temperature' _units.code kelvins _import.get [{'file':templ_attr.cif 'save':general_su}] save_ save_cell_measurement.theta_max _definition.id '_cell_measurement.theta_max' _alias.definition_id '_cell_measurement_theta_max' _definition.update 2012-11-22 _description.text ; Maximum θ scattering angle of reflections used to measure the crystal unit cell. ; _name.category_id cell_measurement _name.object_id theta_max _type.purpose Number _type.source Recorded _type.container Single _type.contents Real _enumeration.range 0.0:90.0 _units.code degrees save_ save_cell_measurement.theta_min _definition.id '_cell_measurement.theta_min' _alias.definition_id '_cell_measurement_theta_min' _definition.update 2012-11-22 _description.text ; Minimum θ scattering angle of reflections used to measure the crystal unit cell. ; _name.category_id cell_measurement _name.object_id theta_min _type.purpose Number _type.source Recorded _type.container Single _type.contents Real _enumeration.range 0.0:90.0 _units.code degrees save_ save_cell_measurement.wavelength _definition.id '_cell_measurement.wavelength' _definition_replaced.id 1 _definition_replaced.by '_diffrn_radiation_wavelength.value' _alias.definition_id '_cell_measurement_wavelength' _definition.update 2024-07-17 _description.text ; ** DEPRECATED ** Wavelength of the radiation used to measure the unit cell. Items from the DIFFRN_RADIATION_WAVELENGTH category should be used instead of this item. ; _name.category_id cell_measurement _name.object_id wavelength _type.purpose Measurand _type.source Assigned _type.container Single _type.contents Real _enumeration.range 0.0: _units.code angstroms save_ save_cell_measurement.wavelength_su _definition.id '_cell_measurement.wavelength_su' _definition_replaced.id 1 _definition_replaced.by '_diffrn_radiation_wavelength.value_su' _definition.update 2024-07-17 _description.text ; ** DEPRECATED ** Standard uncertainty of _cell_measurement.wavelength. ; _name.category_id cell_measurement _name.object_id wavelength_su _name.linked_item_id '_cell_measurement.wavelength' _units.code angstroms _import.get [{'file':templ_attr.cif 'save':general_su}] save_ save_CELL_MEASUREMENT_REFLN _definition.id CELL_MEASUREMENT_REFLN _definition.scope Category _definition.class Loop _definition.update 2021-06-29 _description.text ; The CATEGORY of data items used to describe the reflection data used in the measurement of the crystal unit cell. ; _name.category_id CELL_MEASUREMENT _name.object_id CELL_MEASUREMENT_REFLN loop_ _category_key.name '_cell_measurement_refln.index_h' '_cell_measurement_refln.index_k' '_cell_measurement_refln.index_l' save_ save_cell_measurement_refln.hkl _definition.id '_cell_measurement_refln.hkl' _definition.update 2021-03-01 _description.text ; Miller indices of a reflection used to measure the unit cell. ; _name.category_id cell_measurement_refln _name.object_id hkl _type.purpose Number _type.source Derived _type.container Matrix _type.dimension '[3]' _type.contents Integer _units.code none _method.purpose Evaluation _method.expression ; With c as cell_measurement_refln _cell_measurement_refln.hkl = [c.index_h, c.index_k, c.index_l] ; save_ save_cell_measurement_refln.index_h _definition.id '_cell_measurement_refln.index_h' _alias.definition_id '_cell_measurement_refln_index_h' _name.category_id cell_measurement_refln _name.object_id index_h _import.get [{'file':templ_attr.cif 'save':miller_index}] save_ save_cell_measurement_refln.index_k _definition.id '_cell_measurement_refln.index_k' _alias.definition_id '_cell_measurement_refln_index_k' _name.category_id cell_measurement_refln _name.object_id index_k _import.get [{'file':templ_attr.cif 'save':miller_index}] save_ save_cell_measurement_refln.index_l _definition.id '_cell_measurement_refln.index_l' _alias.definition_id '_cell_measurement_refln_index_l' _name.category_id cell_measurement_refln _name.object_id index_l _import.get [{'file':templ_attr.cif 'save':miller_index}] save_ save_cell_measurement_refln.theta _definition.id '_cell_measurement_refln.theta' _alias.definition_id '_cell_measurement_refln_theta' _definition.update 2012-11-22 _description.text ; Theta angle of reflection used to measure the crystal unit cell. ; _name.category_id cell_measurement_refln _name.object_id theta _type.purpose Measurand _type.source Recorded _type.container Single _type.contents Real _enumeration.range 0.0:90.0 _units.code degrees save_ save_cell_measurement_refln.theta_su _definition.id '_cell_measurement_refln.theta_su' _definition.update 2023-07-01 _description.text ; Standard uncertainty of _cell_measurement_refln.theta. ; _name.category_id cell_measurement_refln _name.object_id theta_su _name.linked_item_id '_cell_measurement_refln.theta' _units.code degrees _import.get [{'file':templ_attr.cif 'save':general_su}] save_ save_DIFFRN_ATTENUATOR _definition.id DIFFRN_ATTENUATOR _definition.scope Category _definition.class Loop _definition.update 2021-06-29 _description.text ; The CATEGORY of data items which specify the attenuators used in the diffraction source. ; _name.category_id DIFFRN _name.object_id DIFFRN_ATTENUATOR _category_key.name '_diffrn_attenuator.code' save_ save_diffrn_attenuator.code _definition.id '_diffrn_attenuator.code' _alias.definition_id '_diffrn_attenuator_code' _definition.update 2012-11-26 _description.text ; Code identifying a particular attenuator setting; referenced by the _diffrn_refln.attenuator_code which is stored with the intensities. ; _name.category_id diffrn_attenuator _name.object_id code _type.purpose Encode _type.source Assigned _type.container Single _type.contents Word save_ save_diffrn_attenuator.material _definition.id '_diffrn_attenuator.material' _alias.definition_id '_diffrn_attenuator_material' _definition.update 2012-11-26 _description.text ; Description of the material from which the attenuator is made. ; _name.category_id diffrn_attenuator _name.object_id material _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text save_ save_diffrn_attenuator.scale _definition.id '_diffrn_attenuator.scale' _alias.definition_id '_diffrn_attenuator_scale' _definition.update 2012-11-26 _description.text ; The scale factor applied to a measured intensity if it is reduced by an attenuator identified by _diffrn_attenuator.code. ; _name.category_id diffrn_attenuator _name.object_id scale _type.purpose Number _type.source Assigned _type.container Single _type.contents Real _enumeration.range 1.0: _units.code none save_ save_DIFFRN_DETECTOR _definition.id DIFFRN_DETECTOR _definition.scope Category _definition.class Set _definition.update 2023-01-13 _description.text ; The CATEGORY of data items which specify the detectors used in the measurement of diffraction intensities. ; _name.category_id DIFFRN _name.object_id DIFFRN_DETECTOR save_ save_diffrn_detector.area_resol_mean _definition.id '_diffrn_detector.area_resol_mean' _alias.definition_id '_diffrn_detector_area_resol_mean' _definition.update 2012-11-26 _description.text ; The resolution limit of an area diffraction radiation detector. ; _name.category_id diffrn_detector _name.object_id area_resol_mean _type.purpose Number _type.source Assigned _type.container Single _type.contents Real _enumeration.range 0.0: _units.code pixels_per_millimetre save_ save_diffrn_detector.description _definition.id '_diffrn_detector.description' loop_ _alias.definition_id _alias.deprecation_date '_diffrn_radiation_detector' 1997-01-20 '_diffrn_detector' . '_diffrn_detector.detector' . _definition.update 2024-02-14 _description.text ; Description of the type of diffraction radiation detector. ; _name.category_id diffrn_detector _name.object_id description _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text loop_ _description_example.case 'photographic film' 'scintillation counter' 'CCD plate' 'BF~3~ counter' save_ save_diffrn_detector.details _definition.id '_diffrn_detector.details' _alias.definition_id '_diffrn_detector_details' _definition.update 2012-11-26 _description.text ; Description of special aspects of the radiation detector. ; _name.category_id diffrn_detector _name.object_id details _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text save_ save_diffrn_detector.dtime _definition.id '_diffrn_detector.dtime' loop_ _alias.definition_id _alias.deprecation_date '_diffrn_detector_dtime' . '_diffrn_radiation.detector_dtime' . '_diffrn_radiation_detector_dtime' 1997-01-20 _definition.update 2024-02-14 _description.text ; The maximum time between two detector signals that cannot be resolved. ; _name.category_id diffrn_detector _name.object_id dtime _type.purpose Number _type.source Assigned _type.container Single _type.contents Real _enumeration.range 0.0: _units.code microseconds save_ save_diffrn_detector.make _definition.id '_diffrn_detector.make' loop_ _alias.definition_id '_diffrn_detector_type' '_diffrn_detector.type' _definition.update 2012-11-26 _description.text ; The make, model or name of the diffraction radiation detector. ; _name.category_id diffrn_detector _name.object_id make _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text save_ save_DIFFRN_MEASUREMENT _definition.id DIFFRN_MEASUREMENT _definition.scope Category _definition.class Set _definition.update 2012-11-26 _description.text ; The CATEGORY of data items which specify the details of the diffraction measurement. ; _name.category_id DIFFRN _name.object_id DIFFRN_MEASUREMENT save_ save_diffrn_measurement.details _definition.id '_diffrn_measurement.details' loop_ _alias.definition_id '_diffrn_measurement_details' '_diffrn.measurement_details' _definition.update 2012-11-26 _description.text ; Description of special aspects of the diffraction measurement. ; _name.category_id diffrn_measurement _name.object_id details _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text _description_example.case '440 frames of 0.25°' save_ save_diffrn_measurement.device_class _definition.id '_diffrn_measurement.device_class' loop_ _alias.definition_id '_diffrn_measurement_device' '_diffrn.measurement_device_class' '_diffrn_measurement.device' _definition.update 2012-11-26 _description.text ; Type of goniometer device used to mount and orient the specimen. ; _name.category_id diffrn_measurement _name.object_id device_class _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text loop_ _description_example.case 'three-circle diffractometer' 'four-circle diffractometer' 'κ-geometry diffractometer' 'oscillation camera' 'precession camera' save_ save_diffrn_measurement.device_details _definition.id '_diffrn_measurement.device_details' loop_ _alias.definition_id '_diffrn_measurement_device_details' '_diffrn.measurement_device_details' _definition.update 2012-11-26 _description.text ; Details of the goniometer device used in the diffraction experiment. ; _name.category_id diffrn_measurement _name.object_id device_details _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text _description_example.case 'commercial goniometer modified locally to allow for 90° θ arc' save_ save_diffrn_measurement.device_make _definition.id '_diffrn_measurement.device_make' loop_ _alias.definition_id '_diffrn_measurement_device_type' '_diffrn.measurement_device_make' '_diffrn_measurement.device_type' _definition.update 2013-03-07 _description.text ; The make, model or name of the goniometer device used. ; _name.category_id diffrn_measurement _name.object_id device_make _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text loop_ _description_example.case 'Supper model q' 'Huber model r' 'Enraf-Nonius model s' 'home-made' save_ save_diffrn_measurement.method _definition.id '_diffrn_measurement.method' loop_ _alias.definition_id '_diffrn_measurement_method' '_diffrn.measurement_method' _definition.update 2012-11-26 _description.text ; Description of scan method used to measure diffraction intensities. ; _name.category_id diffrn_measurement _name.object_id method _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text _description_example.case 'profile data from θ/2θ scans' save_ save_diffrn_measurement.specimen_attachment_type _definition.id '_diffrn_measurement.specimen_attachment_type' _definition.update 2023-02-06 _description.text ; The way in which the sample is attached to the sample holder, including the type of adhesive material used if relevant. The sample holder is usually wholly outside the beam, whereas the attachment method may cause non-sample material to be illuminated. If the attachment method is not included in the list below, 'other' should be chosen and details provided in _diffrn_measurement.specimen_support. ; _name.category_id diffrn_measurement _name.object_id specimen_attachment_type _type.purpose State _type.source Recorded _type.container Single _type.contents Word loop_ _enumeration_set.state _enumeration_set.detail epoxy ; An epoxy glue. ; oil ; An oil. ; grease ; A type of grease, for example hydrocarbon or silicone grease. ; frozen_liquid ; A frozen liquid, not water or oil. ; other ; A method not listed here. ; ice ; The specimen is frozen in place using water ice. ; mechanical ; The specimen is held in place by mechanical forces, e.g. capillary or pressure cell. ; save_ save_diffrn_measurement.specimen_support _definition.id '_diffrn_measurement.specimen_support' loop_ _alias.definition_id '_diffrn_measurement_specimen_support' '_diffrn.measurement_specimen_support' _definition.update 2013-01-23 _description.text ; Mounting method for the crystal specimen during data collection. ; _name.category_id diffrn_measurement _name.object_id specimen_support _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text loop_ _description_example.case 'glass capillary' 'quartz capillary' 'fiber' 'metal loop' save_ save_DIFFRN_ORIENT _definition.id DIFFRN_ORIENT _definition.scope Category _definition.class Set _definition.update 2012-11-26 _description.text ; The CATEGORY of data items which specify the orientation of the crystal axes to the diffractometer goniometer. ; _name.category_id DIFFRN _name.object_id DIFFRN_ORIENT save_ save_DIFFRN_ORIENT_MATRIX _definition.id DIFFRN_ORIENT_MATRIX _definition.scope Category _definition.class Set _definition.update 2012-11-26 _description.text ; The CATEGORY of data items which specify the matrix specifying the orientation of the crystal axes to the diffractometer goniometer. ; _name.category_id DIFFRN_ORIENT _name.object_id DIFFRN_ORIENT_MATRIX save_ save_diffrn_orient_matrix.type _definition.id '_diffrn_orient_matrix.type' _alias.definition_id '_diffrn_orient_matrix_type' _definition.update 2012-11-26 _description.text ; Description of orientation matrix and how it should be applied to define the orientation of the crystal with respect to the diffractometer axes. ; _name.category_id diffrn_orient_matrix _name.object_id type _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text save_ save_diffrn_orient_matrix.ub_11 _definition.id '_diffrn_orient_matrix.UB_11' loop_ _alias.definition_id '_diffrn_orient_matrix_UB_11' '_diffrn_orient_matrix.UB[1][1]' _name.category_id diffrn_orient_matrix _name.object_id UB_11 _import.get [{'file':templ_attr.cif 'save':orient_matrix}] save_ save_diffrn_orient_matrix.ub_12 _definition.id '_diffrn_orient_matrix.UB_12' loop_ _alias.definition_id '_diffrn_orient_matrix_UB_12' '_diffrn_orient_matrix.UB[1][2]' _name.category_id diffrn_orient_matrix _name.object_id UB_12 _import.get [{'file':templ_attr.cif 'save':orient_matrix}] save_ save_diffrn_orient_matrix.ub_13 _definition.id '_diffrn_orient_matrix.UB_13' loop_ _alias.definition_id '_diffrn_orient_matrix_UB_13' '_diffrn_orient_matrix.UB[1][3]' _name.category_id diffrn_orient_matrix _name.object_id UB_13 _import.get [{'file':templ_attr.cif 'save':orient_matrix}] save_ save_diffrn_orient_matrix.ub_21 _definition.id '_diffrn_orient_matrix.UB_21' loop_ _alias.definition_id '_diffrn_orient_matrix_UB_21' '_diffrn_orient_matrix.UB[2][1]' _name.category_id diffrn_orient_matrix _name.object_id UB_21 _import.get [{'file':templ_attr.cif 'save':orient_matrix}] save_ save_diffrn_orient_matrix.ub_22 _definition.id '_diffrn_orient_matrix.UB_22' loop_ _alias.definition_id '_diffrn_orient_matrix_UB_22' '_diffrn_orient_matrix.UB[2][2]' _name.category_id diffrn_orient_matrix _name.object_id UB_22 _import.get [{'file':templ_attr.cif 'save':orient_matrix}] save_ save_diffrn_orient_matrix.ub_23 _definition.id '_diffrn_orient_matrix.UB_23' loop_ _alias.definition_id '_diffrn_orient_matrix_UB_23' '_diffrn_orient_matrix.UB[2][3]' _name.category_id diffrn_orient_matrix _name.object_id UB_23 _import.get [{'file':templ_attr.cif 'save':orient_matrix}] save_ save_diffrn_orient_matrix.ub_31 _definition.id '_diffrn_orient_matrix.UB_31' loop_ _alias.definition_id '_diffrn_orient_matrix_UB_31' '_diffrn_orient_matrix.UB[3][1]' _name.category_id diffrn_orient_matrix _name.object_id UB_31 _import.get [{'file':templ_attr.cif 'save':orient_matrix}] save_ save_diffrn_orient_matrix.ub_32 _definition.id '_diffrn_orient_matrix.UB_32' loop_ _alias.definition_id '_diffrn_orient_matrix_UB_32' '_diffrn_orient_matrix.UB[3][2]' _name.category_id diffrn_orient_matrix _name.object_id UB_32 _import.get [{'file':templ_attr.cif 'save':orient_matrix}] save_ save_diffrn_orient_matrix.ub_33 _definition.id '_diffrn_orient_matrix.UB_33' loop_ _alias.definition_id '_diffrn_orient_matrix_UB_33' '_diffrn_orient_matrix.UB[3][3]' _name.category_id diffrn_orient_matrix _name.object_id UB_33 _import.get [{'file':templ_attr.cif 'save':orient_matrix}] save_ save_diffrn_orient_matrix.ubij _definition.id '_diffrn_orient_matrix.UBij' _definition.update 2021-03-01 _description.text ; The 3x3 matrix specifying the orientation of the crystal with respect to the diffractometer axes. ; _name.category_id diffrn_orient_matrix _name.object_id UBij _type.purpose Number _type.source Derived _type.container Matrix _type.dimension '[3,3]' _type.contents Real _units.code none _method.purpose Evaluation _method.expression ; With o as diffrn_orient_matrix _diffrn_orient_matrix.UBIJ = [[ o.ub_11, o.ub_12, o.ub_13 ], [ o.ub_21, o.ub_22, o.ub_23 ], [ o.ub_31, o.ub_32, o.ub_33 ]] ; save_ save_DIFFRN_ORIENT_REFLN _definition.id DIFFRN_ORIENT_REFLN _definition.scope Category _definition.class Loop _definition.update 2021-06-29 _description.text ; The CATEGORY of data items which specify the reflections used to calculate the matrix which gives the orientation of the crystal axes to the diffractometer goniometer. ; _name.category_id DIFFRN_ORIENT _name.object_id DIFFRN_ORIENT_REFLN loop_ _category_key.name '_diffrn_orient_refln.index_h' '_diffrn_orient_refln.index_k' '_diffrn_orient_refln.index_l' save_ save_diffrn_orient_refln.angle_chi _definition.id '_diffrn_orient_refln.angle_chi' _alias.definition_id '_diffrn_orient_refln_angle_chi' _name.category_id diffrn_orient_refln _name.object_id angle_chi _import.get [{'file':templ_attr.cif 'save':orient_angle}] save_ save_diffrn_orient_refln.angle_chi_su _definition.id '_diffrn_orient_refln.angle_chi_su' _definition.update 2023-07-01 _description.text ; Standard uncertainty of _diffrn_orient_refln.angle_chi. ; _name.category_id diffrn_orient_refln _name.object_id angle_chi_su _name.linked_item_id '_diffrn_orient_refln.angle_chi' _units.code degrees _import.get [{'file':templ_attr.cif 'save':general_su}] save_ save_diffrn_orient_refln.angle_kappa _definition.id '_diffrn_orient_refln.angle_kappa' _alias.definition_id '_diffrn_orient_refln_angle_kappa' _name.category_id diffrn_orient_refln _name.object_id angle_kappa _import.get [{'file':templ_attr.cif 'save':orient_angle}] save_ save_diffrn_orient_refln.angle_kappa_su _definition.id '_diffrn_orient_refln.angle_kappa_su' _definition.update 2023-07-01 _description.text ; Standard uncertainty of _diffrn_orient_refln.angle_kappa. ; _name.category_id diffrn_orient_refln _name.object_id angle_kappa_su _name.linked_item_id '_diffrn_orient_refln.angle_kappa' _units.code degrees _import.get [{'file':templ_attr.cif 'save':general_su}] save_ save_diffrn_orient_refln.angle_omega _definition.id '_diffrn_orient_refln.angle_omega' _alias.definition_id '_diffrn_orient_refln_angle_omega' _name.category_id diffrn_orient_refln _name.object_id angle_omega _import.get [{'file':templ_attr.cif 'save':orient_angle}] save_ save_diffrn_orient_refln.angle_omega_su _definition.id '_diffrn_orient_refln.angle_omega_su' _definition.update 2023-07-01 _description.text ; Standard uncertainty of _diffrn_orient_refln.angle_omega. ; _name.category_id diffrn_orient_refln _name.object_id angle_omega_su _name.linked_item_id '_diffrn_orient_refln.angle_omega' _units.code degrees _import.get [{'file':templ_attr.cif 'save':general_su}] save_ save_diffrn_orient_refln.angle_phi _definition.id '_diffrn_orient_refln.angle_phi' _alias.definition_id '_diffrn_orient_refln_angle_phi' _name.category_id diffrn_orient_refln _name.object_id angle_phi _import.get [{'file':templ_attr.cif 'save':orient_angle}] save_ save_diffrn_orient_refln.angle_phi_su _definition.id '_diffrn_orient_refln.angle_phi_su' _definition.update 2023-07-01 _description.text ; Standard uncertainty of _diffrn_orient_refln.angle_phi. ; _name.category_id diffrn_orient_refln _name.object_id angle_phi_su _name.linked_item_id '_diffrn_orient_refln.angle_phi' _units.code degrees _import.get [{'file':templ_attr.cif 'save':general_su}] save_ save_diffrn_orient_refln.angle_psi _definition.id '_diffrn_orient_refln.angle_psi' _alias.definition_id '_diffrn_orient_refln_angle_psi' _name.category_id diffrn_orient_refln _name.object_id angle_psi _import.get [{'file':templ_attr.cif 'save':orient_angle}] save_ save_diffrn_orient_refln.angle_psi_su _definition.id '_diffrn_orient_refln.angle_psi_su' _definition.update 2023-07-01 _description.text ; Standard uncertainty of _diffrn_orient_refln.angle_psi. ; _name.category_id diffrn_orient_refln _name.object_id angle_psi_su _name.linked_item_id '_diffrn_orient_refln.angle_psi' _units.code degrees _import.get [{'file':templ_attr.cif 'save':general_su}] save_ save_diffrn_orient_refln.angle_theta _definition.id '_diffrn_orient_refln.angle_theta' _alias.definition_id '_diffrn_orient_refln_angle_theta' _name.category_id diffrn_orient_refln _name.object_id angle_theta _import.get [{'file':templ_attr.cif 'save':orient_angle}] save_ save_diffrn_orient_refln.angle_theta_su _definition.id '_diffrn_orient_refln.angle_theta_su' _definition.update 2023-07-01 _description.text ; Standard uncertainty of _diffrn_orient_refln.angle_theta. ; _name.category_id diffrn_orient_refln _name.object_id angle_theta_su _name.linked_item_id '_diffrn_orient_refln.angle_theta' _units.code degrees _import.get [{'file':templ_attr.cif 'save':general_su}] save_ save_diffrn_orient_refln.hkl _definition.id '_diffrn_orient_refln.hkl' _definition.update 2021-03-01 _description.text ; Miller indices of a reflection used to define the orientation matrix. ; _name.category_id diffrn_orient_refln _name.object_id hkl _type.purpose Number _type.source Derived _type.container Matrix _type.dimension '[3]' _type.contents Integer _units.code none _method.purpose Evaluation _method.expression ; With a as diffrn_orient_refln _diffrn_orient_refln.hkl = [a.index_h, a.index_k, a.index_l] ; save_ save_diffrn_orient_refln.index_h _definition.id '_diffrn_orient_refln.index_h' _alias.definition_id '_diffrn_orient_refln_index_h' _name.category_id diffrn_orient_refln _name.object_id index_h _import.get [{'file':templ_attr.cif 'save':miller_index}] save_ save_diffrn_orient_refln.index_k _definition.id '_diffrn_orient_refln.index_k' _alias.definition_id '_diffrn_orient_refln_index_k' _name.category_id diffrn_orient_refln _name.object_id index_k _import.get [{'file':templ_attr.cif 'save':miller_index}] save_ save_diffrn_orient_refln.index_l _definition.id '_diffrn_orient_refln.index_l' _alias.definition_id '_diffrn_orient_refln_index_l' _name.category_id diffrn_orient_refln _name.object_id index_l _import.get [{'file':templ_attr.cif 'save':miller_index}] save_ save_DIFFRN_RADIATION _definition.id DIFFRN_RADIATION _definition.scope Category _definition.class Set _definition.update 2023-10-15 _description.text ; The CATEGORY of data items which specify the wavelength of the radiation used in measuring diffraction intensities. To identify and assign weights to distinct wavelength components from a polychromatic beam, see DIFFRN_RADIATION_WAVELENGTH. ; _name.category_id DIFFRN _name.object_id DIFFRN_RADIATION save_ save_diffrn_radiation.collimation _definition.id '_diffrn_radiation.collimation' _alias.definition_id '_diffrn_radiation_collimation' _definition.update 2012-11-26 _description.text ; Description of the collimation or focusing applied to the radiation. ; _name.category_id diffrn_radiation _name.object_id collimation _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text loop_ _description_example.case '0.3 mm double-pinhole' '0.5 mm' 'focusing mirrors' save_ save_diffrn_radiation.filter_edge _definition.id '_diffrn_radiation.filter_edge' _alias.definition_id '_diffrn_radiation_filter_edge' _definition.update 2012-11-26 _description.text ; Absorption edge of the radiation filter used. ; _name.category_id diffrn_radiation _name.object_id filter_edge _type.purpose Number _type.source Assigned _type.container Single _type.contents Real _enumeration.range 0.0: _units.code angstroms save_ save_diffrn_radiation.inhomogeneity _definition.id '_diffrn_radiation.inhomogeneity' _alias.definition_id '_diffrn_radiation_inhomogeneity' _definition.update 2012-11-26 _description.text ; Half-width of the incident beam perpendicular to the diffraction plane. ; _name.category_id diffrn_radiation _name.object_id inhomogeneity _type.purpose Number _type.source Recorded _type.container Single _type.contents Real _enumeration.range 0.0: _units.code millimetres save_ save_diffrn_radiation.monochromator _definition.id '_diffrn_radiation.monochromator' _alias.definition_id '_diffrn_radiation_monochromator' _definition.update 2012-11-26 _description.text ; Description of the method used to obtain monochromatic radiation. If a monochromator crystal is used the material and the indices of the Bragg reflection are specified. ; _name.category_id diffrn_radiation _name.object_id monochromator _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text loop_ _description_example.case 'Zr filter' 'Ge 220' 'none' 'equatorial mounted graphite' save_ save_diffrn_radiation.polarisn_norm _definition.id '_diffrn_radiation.polarisn_norm' _alias.definition_id '_diffrn_radiation_polarisn_norm' _definition.update 2012-11-26 _description.text ; The angle, as viewed from the specimen, between the perpendicular component of the polarisation and the diffraction plane. ; _name.category_id diffrn_radiation _name.object_id polarisn_norm _type.purpose Number _type.source Assigned _type.container Single _type.contents Real _enumeration.range -180.0:180.0 _units.code degrees save_ save_diffrn_radiation.polarisn_ratio _definition.id '_diffrn_radiation.polarisn_ratio' _alias.definition_id '_diffrn_radiation_polarisn_ratio' _definition.update 2012-11-26 _description.text ; Polarisation ratio of the diffraction beam incident on the crystal. It is the ratio of the perpendicularly polarised to the parallel polarised component of the radiation. The perpendicular component forms an angle of _diffrn_radiation.polarisn_norm to the normal to the diffraction plane of the sample (i.e. the plane containing the incident and reflected beams). ; _name.category_id diffrn_radiation _name.object_id polarisn_ratio _type.purpose Number _type.source Assigned _type.container Single _type.contents Real _enumeration.range 0.0: _units.code none save_ save_diffrn_radiation.probe _definition.id '_diffrn_radiation.probe' _alias.definition_id '_diffrn_radiation_probe' _definition.update 2012-11-26 _description.text ; Enumerated code for the nature of radiation used (i.e. name of subatomic particle or region of the electromagnetic spectrum). ; _name.category_id diffrn_radiation _name.object_id probe _type.purpose State _type.source Assigned _type.container Single _type.contents Text loop_ _enumeration_set.state x-ray neutron electron gamma save_ save_diffrn_radiation.type _definition.id '_diffrn_radiation.type' _definition_replaced.id 1 _definition_replaced.by '_diffrn_radiation_wavelength.type' _alias.definition_id '_diffrn_radiation_type' _definition.update 2022-10-04 _description.text ; DEPRECATED. Use _diffrn_radiation_wavelength.type. Details of the radiation source or energy spectrum. ; _name.category_id diffrn_radiation _name.object_id type _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text loop_ _description_example.case 'Mo Kα' 'Cu Kα' 'Cu Kα~1~' 'Cu K-L~2,3~' 'white-beam' save_ save_diffrn_radiation.xray_symbol _definition.id '_diffrn_radiation.xray_symbol' _definition_replaced.id 1 _definition_replaced.by '_diffrn_radiation_wavelength.xray_symbol' _alias.definition_id '_diffrn_radiation_xray_symbol' _definition.update 2022-10-04 _description.text ; DEPRECATED. Use _diffrn_radiation_wavelength.xray_symbol. IUPAC symbol for the X-ray wavelength for probe radiation. ; _name.category_id diffrn_radiation _name.object_id xray_symbol _type.purpose State _type.source Assigned _type.container Single _type.contents Text loop_ _enumeration_set.state _enumeration_set.detail K-L~3~ 'Kα~1~ in older Siegbahn notation.' K-L~2~ 'Kα~2~ in older Siegbahn notation.' K-M~3~ 'Kβ~1~ in older Siegbahn notation.' K-L~2,3~ 'Use where K-L~3~ and K-L~2~ are not resolved.' save_ save_DIFFRN_RADIATION_WAVELENGTH _definition.id DIFFRN_RADIATION_WAVELENGTH _definition.scope Category _definition.class Loop _definition.update 2021-06-29 _description.text ; The CATEGORY of data items which specify the wavelength of the radiation used in measuring diffraction intensities. Items may be looped to identify and assign weights to distinct wavelength components from a polychromatic beam. ; _name.category_id DIFFRN_RADIATION _name.object_id DIFFRN_RADIATION_WAVELENGTH _category_key.name '_diffrn_radiation_wavelength.id' save_ save_diffrn_radiation_wavelength.details _definition.id '_diffrn_radiation_wavelength.details' loop_ _alias.definition_id '_diffrn_radiation_wavelength_details' '_diffrn_radiation.wavelength_details' _definition.update 2012-11-26 _description.text ; Information about the determination of the radiation diffrn_radiation_wavelength that is not conveyed completely by an enumerated value of _diffrn_radiation_wavelength.determination. ; _name.category_id diffrn_radiation_wavelength _name.object_id details _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text save_ save_diffrn_radiation_wavelength.determination _definition.id '_diffrn_radiation_wavelength.determination' loop_ _alias.definition_id '_diffrn_radiation_wavelength_determination' '_diffrn_radiation.wavelength_determination' _definition.update 2023-01-13 _description.text ; Method by which the radiation wavelength was determined. ; _name.category_id diffrn_radiation_wavelength _name.object_id determination _type.purpose State _type.source Assigned _type.container Single _type.contents Text loop_ _enumeration_set.state _enumeration_set.detail fundamental 'Fundamental property of matter, e.g. MoKα.' estimated 'Estimated, e.g. from monochromator angle or time of flight.' refined 'Refined using a standard crystal with known cell parameters.' save_ save_diffrn_radiation_wavelength.id _definition.id '_diffrn_radiation_wavelength.id' loop_ _alias.definition_id '_diffrn_radiation_wavelength_id' '_diffrn_radiation.wavelength_id' _definition.update 2023-04-04 _description.text ; Code identifying the radiation used in the diffraction measurements. This is linked to _diffrn_refln.wavelength_id and _refln.wavelength_id ; _name.category_id diffrn_radiation_wavelength _name.object_id id _type.purpose Key _type.source Assigned _type.container Single _type.contents Word _description_example.case x2 save_ save_diffrn_radiation_wavelength.type _definition.id '_diffrn_radiation_wavelength.type' _definition.update 2022-10-04 _description.text ; Details of the radiation source or energy spectrum. ; _name.category_id diffrn_radiation_wavelength _name.object_id type _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text loop_ _description_example.case 'Mo Kα' 'Cu Kα' 'Cu Kα~1~' 'Cu K-L~2,3~' 'white-beam' save_ save_diffrn_radiation_wavelength.value _definition.id '_diffrn_radiation_wavelength.value' loop_ _alias.definition_id '_diffrn_radiation_wavelength' '_diffrn_radiation_wavelength.wavelength' _definition.update 2012-11-26 _description.text ; Wavelength of radiation used in diffraction measurements. ; _name.category_id diffrn_radiation_wavelength _name.object_id value _type.purpose Measurand _type.source Assigned _type.container Single _type.contents Real _enumeration.range 0.0: _units.code angstroms save_ save_diffrn_radiation_wavelength.value_su _definition.id '_diffrn_radiation_wavelength.value_su' loop_ _alias.definition_id '_diffrn_radiation_wavelength_su' '_diffrn_radiation_wavelength.wavelength_su' _definition.update 2021-08-03 _description.text ; Standard uncertainty of _diffrn_radiation_wavelength.value. ; _name.category_id diffrn_radiation_wavelength _name.object_id value_su _name.linked_item_id '_diffrn_radiation_wavelength.value' _units.code angstroms _import.get [{'file':templ_attr.cif 'save':general_su}] save_ save_diffrn_radiation_wavelength.wt _definition.id '_diffrn_radiation_wavelength.wt' _alias.definition_id '_diffrn_radiation_wavelength_wt' _definition.update 2012-11-26 _description.text ; Relative intensity of a radiation used in the diffraction measurements. ; _name.category_id diffrn_radiation_wavelength _name.object_id wt _type.purpose Number _type.source Assigned _type.container Single _type.contents Real _enumeration.range 0.0:1.0 _units.code none save_ save_diffrn_radiation_wavelength.xray_symbol _definition.id '_diffrn_radiation_wavelength.xray_symbol' _definition.update 2022-10-04 _description.text ; IUPAC symbol for the X-ray wavelength for probe radiation. ; _name.category_id diffrn_radiation_wavelength _name.object_id xray_symbol _type.purpose State _type.source Assigned _type.container Single _type.contents Text loop_ _enumeration_set.state _enumeration_set.detail K-L~3~ 'Kα~1~ in older Siegbahn notation.' K-L~2~ 'Kα~2~ in older Siegbahn notation.' K-M~3~ 'Kβ~1~ in older Siegbahn notation.' K-L~2,3~ 'Use where K-L~3~ and K-L~2~ are not resolved.' save_ save_DIFFRN_REFLN _definition.id DIFFRN_REFLN _definition.scope Category _definition.class Loop _definition.update 2021-06-29 _description.text ; The CATEGORY of data items which specify the reflection measurements, prior to data reduction and merging. ; _name.category_id DIFFRN _name.object_id DIFFRN_REFLN _category_key.name '_diffrn_refln.hkl' save_ save_diffrn_refln.angle_chi _definition.id '_diffrn_refln.angle_chi' _alias.definition_id '_diffrn_refln_angle_chi' _name.category_id diffrn_refln _name.object_id angle_chi _import.get [{'file':templ_attr.cif 'save':diffr_angle}] save_ save_diffrn_refln.angle_kappa _definition.id '_diffrn_refln.angle_kappa' _alias.definition_id '_diffrn_refln_angle_kappa' _name.category_id diffrn_refln _name.object_id angle_kappa _import.get [{'file':templ_attr.cif 'save':diffr_angle}] save_ save_diffrn_refln.angle_omega _definition.id '_diffrn_refln.angle_omega' _alias.definition_id '_diffrn_refln_angle_omega' _name.category_id diffrn_refln _name.object_id angle_omega _import.get [{'file':templ_attr.cif 'save':diffr_angle}] save_ save_diffrn_refln.angle_phi _definition.id '_diffrn_refln.angle_phi' _alias.definition_id '_diffrn_refln_angle_phi' _name.category_id diffrn_refln _name.object_id angle_phi _import.get [{'file':templ_attr.cif 'save':diffr_angle}] save_ save_diffrn_refln.angle_psi _definition.id '_diffrn_refln.angle_psi' _alias.definition_id '_diffrn_refln_angle_psi' _name.category_id diffrn_refln _name.object_id angle_psi _import.get [{'file':templ_attr.cif 'save':diffr_angle}] save_ save_diffrn_refln.angle_theta _definition.id '_diffrn_refln.angle_theta' _alias.definition_id '_diffrn_refln_angle_theta' _name.category_id diffrn_refln _name.object_id angle_theta _import.get [{'file':templ_attr.cif 'save':diffr_angle}] save_ save_diffrn_refln.attenuator_code _definition.id '_diffrn_refln.attenuator_code' _alias.definition_id '_diffrn_refln_attenuator_code' _definition.update 2021-10-27 _description.text ; Code identifying any attenuator setting for this reflection. ; _name.category_id diffrn_refln _name.object_id attenuator_code _name.linked_item_id '_diffrn_attenuator.code' _type.purpose Link _type.source Related _type.container Single _type.contents Word save_ save_diffrn_refln.class_code _definition.id '_diffrn_refln.class_code' _alias.definition_id '_diffrn_refln_class_code' _definition.update 2021-10-27 _description.text ; Code for reflection class, if assigned. e.g. modulated structures ; _name.category_id diffrn_refln _name.object_id class_code _name.linked_item_id '_diffrn_reflns_class.code' _type.purpose Link _type.source Related _type.container Single _type.contents Word save_ save_diffrn_refln.counts_bg_1 _definition.id '_diffrn_refln.counts_bg_1' _alias.definition_id '_diffrn_refln_counts_bg_1' _definition.update 2022-11-22 _description.text ; The measured background scattering on one side of a diffraction peak when measuring using a point detector. Note that counts-per-second values should be converted to total counts. Standard uncertainties should not be quoted for these values. If the standard uncertainties differ from the square root of the number of counts, _diffrn_refln.intensity_* should be used. ; _name.category_id diffrn_refln _name.object_id counts_bg_1 _type.purpose Number _type.source Recorded _type.container Single _type.contents Integer _enumeration.range 0: _units.code counts save_ save_diffrn_refln.counts_bg_2 _definition.id '_diffrn_refln.counts_bg_2' _alias.definition_id '_diffrn_refln_counts_bg_2' _definition.update 2022-11-22 _description.text ; The measured background counts on the other side of the peak to the measurement of _diffrn_refln.counts_bg_1 when measuring using a point detector. Note that counts-per-second values should be converted to total counts. Standard uncertainties should not be quoted for these values. If the standard uncertainties differ from the square root of the number of counts, _diffrn_refln.intensity_* should be used. ; _name.category_id diffrn_refln _name.object_id counts_bg_2 _type.purpose Number _type.source Recorded _type.container Single _type.contents Integer _enumeration.range 0: _units.code counts save_ save_diffrn_refln.counts_net _definition.id '_diffrn_refln.counts_net' _alias.definition_id '_diffrn_refln_counts_net' _definition.update 2022-12-12 _description.text ; Counts measured in the reflection peak after background subtraction. If background and peak counts were collected for different times, the background counts must be scaled to the peak counts prior to subtraction. Note that counts-per-second values should be converted to total counts. The value for this data item must be derived from count values. If not, _diffrn_refln.intensity_* should be used. ; _name.category_id diffrn_refln _name.object_id counts_net _type.purpose Measurand _type.source Derived _type.container Single _type.contents Real _units.code counts save_ save_diffrn_refln.counts_net_su _definition.id '_diffrn_refln.counts_net_su' _definition.update 2023-07-01 _description.text ; Standard uncertainty of _diffrn_refln.counts_net. ; _name.category_id diffrn_refln _name.object_id counts_net_su _name.linked_item_id '_diffrn_refln.counts_net' _units.code counts _import.get [{'file':templ_attr.cif 'save':general_su}] save_ save_diffrn_refln.counts_peak _definition.id '_diffrn_refln.counts_peak' _alias.definition_id '_diffrn_refln_counts_peak' _definition.update 2022-11-22 _description.text ; Counts measured in the reflection peak before background subtraction. That is, the region of interest consists of only the diffraction peak. Note that counts-per-second values should be converted to total counts. Standard uncertainties should not be quoted for these values. If the standard uncertainties differ from the square root of the number of counts, _diffrn_refln.intensity_* should be used. ; _name.category_id diffrn_refln _name.object_id counts_peak _type.purpose Number _type.source Recorded _type.container Single _type.contents Integer _enumeration.range 0: _units.code counts save_ save_diffrn_refln.counts_total _definition.id '_diffrn_refln.counts_total' _alias.definition_id '_diffrn_refln_counts_total' _definition.update 2022-11-22 _description.text ; Counts measured in the total reflection including background and peak regions. That is, the region of interest consists of the diffraction peak and an area of background immediately surrounding the peak of interest. Note that counts-per-second values should be converted to total counts. Standard uncertainties should not be quoted for these values. If the standard uncertainties differ from the square root of the number of counts, _diffrn_refln.intensity_* should be used. ; _name.category_id diffrn_refln _name.object_id counts_total _type.purpose Number _type.source Recorded _type.container Single _type.contents Integer _enumeration.range 0: _units.code counts save_ save_diffrn_refln.detect_slit_horiz _definition.id '_diffrn_refln.detect_slit_horiz' _alias.definition_id '_diffrn_refln_detect_slit_horiz' _definition.update 2012-11-26 _description.text ; Total slit aperture angle in the diffraction plane. ; _name.category_id diffrn_refln _name.object_id detect_slit_horiz _type.purpose Number _type.source Recorded _type.container Single _type.contents Real _enumeration.range 0.0:90.0 _units.code degrees save_ save_diffrn_refln.detect_slit_vert _definition.id '_diffrn_refln.detect_slit_vert' _alias.definition_id '_diffrn_refln_detect_slit_vert' _definition.update 2012-11-26 _description.text ; Total slit aperture angle perpendicular to the diffraction plane. ; _name.category_id diffrn_refln _name.object_id detect_slit_vert _type.purpose Number _type.source Recorded _type.container Single _type.contents Real _enumeration.range 0.0:90.0 _units.code degrees save_ save_diffrn_refln.elapsed_time _definition.id '_diffrn_refln.elapsed_time' _alias.definition_id '_diffrn_refln_elapsed_time' _definition.update 2012-11-26 _description.text ; Elapsed time from the start to the end of the intensity measurement. ; _name.category_id diffrn_refln _name.object_id elapsed_time _type.purpose Number _type.source Recorded _type.container Single _type.contents Real _enumeration.range 0.0: _units.code minutes save_ save_diffrn_refln.hkl _definition.id '_diffrn_refln.hkl' _definition.update 2021-03-01 _description.text ; Miller indices of a measured reflection. These need not match the _refln.hkl values if a transformation of the original measured cell has taken place. ; _name.category_id diffrn_refln _name.object_id hkl _type.purpose Number _type.source Derived _type.container Matrix _type.dimension '[3]' _type.contents Integer _units.code none _method.purpose Evaluation _method.expression ; With a as diffrn_refln _diffrn_refln.hkl = [a.index_h, a.index_h, a.index_l] ; save_ save_diffrn_refln.index_h _definition.id '_diffrn_refln.index_h' _alias.definition_id '_diffrn_refln_index_h' _name.category_id diffrn_refln _name.object_id index_h _import.get [{'file':templ_attr.cif 'save':miller_index}] save_ save_diffrn_refln.index_k _definition.id '_diffrn_refln.index_k' _alias.definition_id '_diffrn_refln_index_k' _name.category_id diffrn_refln _name.object_id index_k _import.get [{'file':templ_attr.cif 'save':miller_index}] save_ save_diffrn_refln.index_l _definition.id '_diffrn_refln.index_l' _alias.definition_id '_diffrn_refln_index_l' _name.category_id diffrn_refln _name.object_id index_l _import.get [{'file':templ_attr.cif 'save':miller_index}] save_ save_diffrn_refln.intensity_bg_1 _definition.id '_diffrn_refln.intensity_bg_1' _definition.update 2022-11-22 _description.text ; The measured background intensity on one side of a diffraction peak when measuring using a point detector. Use these entries for measurements where intensity values are not counts (use _diffrn_refln.counts_* for event-counting measurements where the standard uncertainty is estimated as the square root of the number of counts). ; _name.category_id diffrn_refln _name.object_id intensity_bg_1 _type.purpose Measurand _type.source Recorded _type.container Single _type.contents Real _units.code none save_ save_diffrn_refln.intensity_bg_1_su _definition.id '_diffrn_refln.intensity_bg_1_su' _definition.update 2023-07-01 _description.text ; Standard uncertainty of _diffrn_refln.intensity_bg_1. ; _name.category_id diffrn_refln _name.object_id intensity_bg_1_su _name.linked_item_id '_diffrn_refln.intensity_bg_1' _units.code none _import.get [{'file':templ_attr.cif 'save':general_su}] save_ save_diffrn_refln.intensity_bg_2 _definition.id '_diffrn_refln.intensity_bg_2' _definition.update 2022-11-22 _description.text ; The measured background counts on the other side of the peak to the measurement of _diffrn_refln.intensity_bg_1 when measuring using a point detector. Use these entries for measurements where intensity values are not counts (use _diffrn_refln.counts_* for event-counting measurements where the standard uncertainty is estimated as the square root of the number of counts). ; _name.category_id diffrn_refln _name.object_id intensity_bg_2 _type.purpose Measurand _type.source Recorded _type.container Single _type.contents Real _units.code none save_ save_diffrn_refln.intensity_bg_2_su _definition.id '_diffrn_refln.intensity_bg_2_su' _definition.update 2023-07-01 _description.text ; Standard uncertainty of _diffrn_refln.intensity_bg_2. ; _name.category_id diffrn_refln _name.object_id intensity_bg_2_su _name.linked_item_id '_diffrn_refln.intensity_bg_2' _units.code none _import.get [{'file':templ_attr.cif 'save':general_su}] save_ save_diffrn_refln.intensity_net _definition.id '_diffrn_refln.intensity_net' _alias.definition_id '_diffrn_refln_intensity_net' _definition.update 2022-11-22 _description.text ; Net intensity in the reflection peak calculated from the diffraction counts after the attenuator and standard scales have been applied. ; _name.category_id diffrn_refln _name.object_id intensity_net _type.purpose Measurand _type.source Derived _type.container Single _type.contents Real _units.code none save_ save_diffrn_refln.intensity_net_su _definition.id '_diffrn_refln.intensity_net_su' loop_ _alias.definition_id _alias.deprecation_date '_diffrn_refln_intensity_u' . '_diffrn_refln_intensity_sigma' 1999-03-24 '_diffrn_refln.intensity_sigma' . '_diffrn_refln.intensity_u' . _definition.update 2024-02-14 _description.text ; Standard uncertainty of _diffrn_refln.intensity_net. ; _name.category_id diffrn_refln _name.object_id intensity_net_su _name.linked_item_id '_diffrn_refln.intensity_net' _units.code none _import.get [{'file':templ_attr.cif 'save':general_su}] save_ save_diffrn_refln.intensity_peak _definition.id '_diffrn_refln.intensity_peak' _definition.update 2022-11-22 _description.text ; Intensity measured in the reflection peak before background subtraction. That is, the region of interest consists of only the diffraction peak. Use these entries for measurements where intensity values are not counts (use _diffrn_refln.counts_* for event-counting measurements where the standard uncertainty is estimated as the square root of the number of counts). ; _name.category_id diffrn_refln _name.object_id intensity_peak _type.purpose Measurand _type.source Recorded _type.container Single _type.contents Real _units.code none save_ save_diffrn_refln.intensity_peak_su _definition.id '_diffrn_refln.intensity_peak_su' _definition.update 2023-07-01 _description.text ; Standard uncertainty of _diffrn_refln.intensity_peak. ; _name.category_id diffrn_refln _name.object_id intensity_peak_su _name.linked_item_id '_diffrn_refln.intensity_peak' _units.code none _import.get [{'file':templ_attr.cif 'save':general_su}] save_ save_diffrn_refln.intensity_total _definition.id '_diffrn_refln.intensity_total' _definition.update 2022-11-22 _description.text ; Intensity measured in the total reflection including background and peak regions. That is, the region of interest consists of the diffraction peak and an area of background immediately surrounding the peak of interest. Use these entries for measurements where intensity values are not counts (use _diffrn_refln.counts_* for event-counting measurements where the standard uncertainty is estimated as the square root of the number of counts). ; _name.category_id diffrn_refln _name.object_id intensity_total _type.purpose Measurand _type.source Recorded _type.container Single _type.contents Real _units.code none save_ save_diffrn_refln.intensity_total_su _definition.id '_diffrn_refln.intensity_total_su' _definition.update 2023-07-01 _description.text ; Standard uncertainty of _diffrn_refln.intensity_total. ; _name.category_id diffrn_refln _name.object_id intensity_total_su _name.linked_item_id '_diffrn_refln.intensity_total' _units.code none _import.get [{'file':templ_attr.cif 'save':general_su}] save_ save_diffrn_refln.scale_group_code _definition.id '_diffrn_refln.scale_group_code' _alias.definition_id '_diffrn_refln_scale_group_code' _definition.update 2023-11-14 _description.text ; Code identifying the scale applying to this reflection. The code must match a _diffrn_scale_group.code in the DIFFRN_SCALE_GROUP list. ; _name.category_id diffrn_refln _name.object_id scale_group_code _name.linked_item_id '_diffrn_scale_group.code' _type.purpose Link _type.source Related _type.container Single _type.contents Word save_ save_diffrn_refln.scan_mode _definition.id '_diffrn_refln.scan_mode' _alias.definition_id '_diffrn_refln_scan_mode' _definition.update 2023-01-13 _description.text ; Code identifying the mode of scanning with a diffractometer. See also _diffrn_refln.scan_width and _diffrn_refln.scan_mode_backgd. ; _name.category_id diffrn_refln _name.object_id scan_mode _type.purpose State _type.source Assigned _type.container Single _type.contents Text loop_ _enumeration_set.state _enumeration_set.detail om 'ω-scan.' ot 'ω/2θ-scan.' q 'Q-scans (arbitrary reciprocal directions).' save_ save_diffrn_refln.scan_mode_backgd _definition.id '_diffrn_refln.scan_mode_backgd' _alias.definition_id '_diffrn_refln_scan_mode_backgd' _definition.update 2012-11-26 _description.text ; Code identifying mode of scanning to measure the background intensity. ; _name.category_id diffrn_refln _name.object_id scan_mode_backgd _type.purpose State _type.source Assigned _type.container Single _type.contents Text loop_ _enumeration_set.state _enumeration_set.detail st 'Stationary counter background.' mo 'Moving counter background.' save_ save_diffrn_refln.scan_rate _definition.id '_diffrn_refln.scan_rate' _alias.definition_id '_diffrn_refln_scan_rate' _definition.update 2013-03-07 _description.text ; Angular rate of scanning a reflection to measure the intensity. ; _name.category_id diffrn_refln _name.object_id scan_rate _type.purpose Number _type.source Recorded _type.container Single _type.contents Real _enumeration.range 0.0: _units.code degree_per_minute save_ save_diffrn_refln.scan_time_backgd _definition.id '_diffrn_refln.scan_time_backgd' _alias.definition_id '_diffrn_refln_scan_time_backgd' _definition.update 2012-11-26 _description.text ; Time spent measuring background counts. ; _name.category_id diffrn_refln _name.object_id scan_time_backgd _type.purpose Number _type.source Recorded _type.container Single _type.contents Real _enumeration.range 0.0: _units.code seconds save_ save_diffrn_refln.scan_width _definition.id '_diffrn_refln.scan_width' _alias.definition_id '_diffrn_refln_scan_width' _definition.update 2012-11-26 _description.text ; Angular scan width when measuring the peak intensity. ; _name.category_id diffrn_refln _name.object_id scan_width _type.purpose Number _type.source Recorded _type.container Single _type.contents Real _enumeration.range 0.0:90.0 _units.code degrees save_ save_diffrn_refln.sin_theta_over_lambda _definition.id '_diffrn_refln.sin_theta_over_lambda' loop_ _alias.definition_id '_diffrn_refln_sint/lambda' '_diffrn_refln_sint_over_lambda' '_diffrn_refln.sint_over_lambda' _definition.update 2012-11-26 _description.text ; sin(θ)/λ value for this reflection. ; _name.category_id diffrn_refln _name.object_id sin_theta_over_lambda _type.purpose Number _type.source Recorded _type.container Single _type.contents Real _enumeration.range 0.0: _units.code reciprocal_angstroms save_ save_diffrn_refln.standard_code _definition.id '_diffrn_refln.standard_code' _alias.definition_id '_diffrn_refln_standard_code' _definition.update 2023-11-14 _description.text ; Code identifying reflections measured repeated as standard intensity. Must match a _diffrn_standard_refln.code value or set to '.' if it was not used as an intensity standard. ; _name.category_id diffrn_refln _name.object_id standard_code _name.linked_item_id '_diffrn_standard_refln.code' _type.purpose Link _type.source Related _type.container Single _type.contents Word save_ save_diffrn_refln.wavelength _definition.id '_diffrn_refln.wavelength' _alias.definition_id '_diffrn_refln_wavelength' _definition.update 2012-11-26 _description.text ; Mean wavelength of radiation used to measure this intensity. ; _name.category_id diffrn_refln _name.object_id wavelength _type.purpose Number _type.source Assigned _type.container Single _type.contents Real _enumeration.range 0.0: _units.code angstroms save_ save_diffrn_refln.wavelength_id _definition.id '_diffrn_refln.wavelength_id' _alias.definition_id '_diffrn_refln_wavelength_id' _definition.update 2021-10-27 _description.text ; Code identifying the wavelength in the diffrn_radiation_wavelength list. ; _name.category_id diffrn_refln _name.object_id wavelength_id _name.linked_item_id '_diffrn_radiation_wavelength.id' _type.purpose Link _type.source Related _type.container Single _type.contents Word save_ save_DIFFRN_REFLNS _definition.id DIFFRN_REFLNS _definition.scope Category _definition.class Set _definition.update 2012-11-26 _description.text ; The CATEGORY of data items which specify the overall reflection measurement information. ; _name.category_id DIFFRN _name.object_id DIFFRN_REFLNS save_ save_diffrn_reflns.av_r_equivalents _definition.id '_diffrn_reflns.av_R_equivalents' _alias.definition_id '_diffrn_reflns_av_R_equivalents' _definition.update 2012-11-26 _description.text ; The residual [sum av|del(I)| / sum |av(I)|] for symmetry-equivalent reflections used to calculate the average intensity av(I). The av|del(I)| term is the average absolute difference between av(I) and the individual symmetry-equivalent intensities. ; _name.category_id diffrn_reflns _name.object_id av_R_equivalents _type.purpose Number _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0: _units.code none save_ save_diffrn_reflns.av_suneti_over_neti _definition.id '_diffrn_reflns.av_sunetI_over_netI' loop_ _alias.definition_id _alias.deprecation_date '_diffrn_reflns_av_sigmaI/netI' 1999-03-24 '_diffrn_reflns.av_unetI/netI' . '_diffrn_reflns_av_unetI/netI' . '_diffrn_reflns.av_sigmaI_over_netI' . _definition.update 2024-02-14 _description.text ; Recorded [sum |su(netI)| / sum |netI|] for all measured reflections. ; _name.category_id diffrn_reflns _name.object_id av_sunetI_over_netI _type.purpose Number _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0: _units.code none save_ save_diffrn_reflns.laue_measured_fraction_full _definition.id '_diffrn_reflns.Laue_measured_fraction_full' _alias.definition_id '_diffrn_reflns_Laue_measured_fraction_full' _definition.update 2019-01-09 _description.text ; Fraction of Laue group unique reflections (symmetry-independent in the Laue group) measured out to the resolution given in _diffrn_reflns.resolution_full or _diffrn_reflns.theta_full. The Laue group always contains a centre of symmetry so that the reflection h,k,l is always equivalent to the reflection -h,-k,-l even in space groups without a centre of symmetry. This number should not be less than 0.95, since it represents the fraction of reflections measured in the part of the diffraction pattern that is essentially complete. ; _name.category_id diffrn_reflns _name.object_id Laue_measured_fraction_full _type.purpose Number _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.95:1.0 _units.code none save_ save_diffrn_reflns.laue_measured_fraction_max _definition.id '_diffrn_reflns.Laue_measured_fraction_max' _alias.definition_id '_diffrn_reflns_Laue_measured_fraction_max' _definition.update 2021-03-03 _description.text ; Fraction of Laue group unique reflections (symmetry-independent in the Laue group) measured out to the resolution given in _diffrn_reflns.resolution_max or _diffrn_reflns.theta_max. The Laue group always contains a centre of symmetry so that the reflection h,k,l is always equivalent to the reflection -h,-k,-l even in space groups without a centre of symmetry. ; _name.category_id diffrn_reflns _name.object_id Laue_measured_fraction_max _type.purpose Number _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0:1.0 _units.code none save_ save_diffrn_reflns.limit_h_max _definition.id '_diffrn_reflns.limit_h_max' _alias.definition_id '_diffrn_reflns_limit_h_max' _name.category_id diffrn_reflns _name.object_id limit_h_max _import.get [{'file':templ_attr.cif 'save':miller_index}] save_ save_diffrn_reflns.limit_h_min _definition.id '_diffrn_reflns.limit_h_min' _alias.definition_id '_diffrn_reflns_limit_h_min' _name.category_id diffrn_reflns _name.object_id limit_h_min _import.get [{'file':templ_attr.cif 'save':miller_index}] save_ save_diffrn_reflns.limit_k_max _definition.id '_diffrn_reflns.limit_k_max' _alias.definition_id '_diffrn_reflns_limit_k_max' _name.category_id diffrn_reflns _name.object_id limit_k_max _import.get [{'file':templ_attr.cif 'save':miller_index}] save_ save_diffrn_reflns.limit_k_min _definition.id '_diffrn_reflns.limit_k_min' _alias.definition_id '_diffrn_reflns_limit_k_min' _name.category_id diffrn_reflns _name.object_id limit_k_min _import.get [{'file':templ_attr.cif 'save':miller_index}] save_ save_diffrn_reflns.limit_l_max _definition.id '_diffrn_reflns.limit_l_max' _alias.definition_id '_diffrn_reflns_limit_l_max' _name.category_id diffrn_reflns _name.object_id limit_l_max _import.get [{'file':templ_attr.cif 'save':miller_index}] save_ save_diffrn_reflns.limit_l_min _definition.id '_diffrn_reflns.limit_l_min' _alias.definition_id '_diffrn_reflns_limit_l_min' _name.category_id diffrn_reflns _name.object_id limit_l_min _import.get [{'file':templ_attr.cif 'save':miller_index}] save_ save_diffrn_reflns.limit_max _definition.id '_diffrn_reflns.limit_max' _definition.update 2023-01-06 _description.text ; Maximum Miller indices of measured diffraction reflections. ; _name.category_id diffrn_reflns _name.object_id limit_max _type.purpose Number _type.source Assigned _type.container Matrix _type.dimension '[3]' _type.contents Integer _units.code none _method.purpose Evaluation _method.expression ; With t as diffrn_reflns _diffrn_reflns.limit_max = [t.limit_h_max,t.limit_k_max,t.limit_l_max] ; save_ save_diffrn_reflns.limit_min _definition.id '_diffrn_reflns.limit_min' _definition.update 2023-01-06 _description.text ; Minimum Miller indices of measured diffraction reflections. ; _name.category_id diffrn_reflns _name.object_id limit_min _type.purpose Number _type.source Assigned _type.container Matrix _type.dimension '[3]' _type.contents Integer _units.code none _method.purpose Evaluation _method.expression ; With t as diffrn_reflns _diffrn_reflns.limit_min = [t.limit_h_min,t.limit_k_min,t.limit_l_min] ; save_ save_diffrn_reflns.number _definition.id '_diffrn_reflns.number' _alias.definition_id '_diffrn_reflns_number' _definition.update 2021-03-01 _description.text ; Total number of measured intensities, excluding reflections that are classed as systematically absent arising from translational symmetry in the crystal unit cell. ; _name.category_id diffrn_reflns _name.object_id number _type.purpose Number _type.source Derived _type.container Single _type.contents Integer _enumeration.range 0: _units.code none save_ save_diffrn_reflns.point_measured_fraction_full _definition.id '_diffrn_reflns.point_measured_fraction_full' _alias.definition_id '_diffrn_reflns_point_group_measured_fraction_full' _definition.update 2013-01-20 _description.text ; Fraction of crystal point-group unique reflections (i.e. symmetry-independent in the crystal point group) measured out to the resolution given in _diffrn_reflns.resolution_full or _diffrn_reflns.theta_full. For space groups that do not contain a centre of symmetry the reflections h,k,l and -h,-k,-l are independent. This number should not be less than 0.95, since it represents the fraction of reflections measured in the part of the diffraction pattern that is essentially complete. ; _name.category_id diffrn_reflns _name.object_id point_measured_fraction_full _type.purpose Number _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.95:1.0 _units.code none save_ save_diffrn_reflns.point_measured_fraction_max _definition.id '_diffrn_reflns.point_measured_fraction_max' _alias.definition_id '_diffrn_reflns_point_group_measured_fraction_max' _definition.update 2013-01-20 _description.text ; Fraction of crystal point-group unique reflections (i.e. symmetry-independent in the crystal point group) measured out to the resolution given in _diffrn_reflns.resolution_max or _diffrn_reflns.theta_max. For space groups that do not contain a centre of symmetry the reflections h,k,l and -h,-k,-l are independent. ; _name.category_id diffrn_reflns _name.object_id point_measured_fraction_max _type.purpose Number _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0:1.0 _units.code none save_ save_diffrn_reflns.reduction_process _definition.id '_diffrn_reflns.reduction_process' _alias.definition_id '_diffrn_reflns_reduction_process' _definition.update 2012-11-26 _description.text ; How intensities were reduced to structure-factor magnitudes. ; _name.category_id diffrn_reflns _name.object_id reduction_process _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text _description_example.case 'data averaged using Fisher test' save_ save_diffrn_reflns.resolution_full _definition.id '_diffrn_reflns.resolution_full' _alias.definition_id '_diffrn_reflns_resolution_full' _definition.update 2012-11-26 _description.text ; The resolution at which the measured reflection count is close to complete. The fraction of unique reflections measured out to this angle is given by _diffrn.measured_fraction_theta_full. ; _name.category_id diffrn_reflns _name.object_id resolution_full _type.purpose Number _type.source Recorded _type.container Single _type.contents Real _enumeration.range 0.0: _units.code reciprocal_angstroms save_ save_diffrn_reflns.resolution_max _definition.id '_diffrn_reflns.resolution_max' _alias.definition_id '_diffrn_reflns_resolution_max' _definition.update 2013-02-22 _description.text ; Maximum resolution of the measured diffraction pattern. The fraction of unique reflections measured out to this angle is given by _diffrn.measured_fraction_theta_max. ; _name.category_id diffrn_reflns _name.object_id resolution_max _type.purpose Number _type.source Recorded _type.container Single _type.contents Real _enumeration.range 0.0: _units.code reciprocal_angstroms save_ save_diffrn_reflns.theta_full _definition.id '_diffrn_reflns.theta_full' _alias.definition_id '_diffrn_reflns_theta_full' _definition.update 2023-01-13 _description.text ; Theta angle at which the count of measured reflections is almost complete. The fraction of unique reflections measured out to this angle is given by _diffrn.measured_fraction_theta_full. ; _name.category_id diffrn_reflns _name.object_id theta_full _type.purpose Number _type.source Recorded _type.container Single _type.contents Real _enumeration.range 0.0:90.0 _units.code degrees save_ save_diffrn_reflns.theta_max _definition.id '_diffrn_reflns.theta_max' _alias.definition_id '_diffrn_reflns_theta_max' _definition.update 2012-11-26 _description.text ; Maximum θ angle of the measured reflections. ; _name.category_id diffrn_reflns _name.object_id theta_max _type.purpose Number _type.source Recorded _type.container Single _type.contents Real _enumeration.range 0.0:90.0 _units.code degrees save_ save_diffrn_reflns.theta_min _definition.id '_diffrn_reflns.theta_min' _alias.definition_id '_diffrn_reflns_theta_min' _definition.update 2012-11-26 _description.text ; Minimum θ angle of the measured reflections. ; _name.category_id diffrn_reflns _name.object_id theta_min _type.purpose Number _type.source Recorded _type.container Single _type.contents Real _enumeration.range 0.0:90.0 _units.code degrees save_ save_DIFFRN_REFLNS_CLASS _definition.id DIFFRN_REFLNS_CLASS _definition.scope Category _definition.class Loop _definition.update 2021-06-29 _description.text ; The CATEGORY of data items which specify different classes of reflections in the raw measured diffraction data. ; _name.category_id DIFFRN_REFLNS _name.object_id DIFFRN_REFLNS_CLASS _category_key.name '_diffrn_reflns_class.code' save_ save_diffrn_reflns_class.av_r_eq _definition.id '_diffrn_reflns_class.av_R_eq' _alias.definition_id '_diffrn_reflns_class_av_R_eq' _definition.update 2012-11-26 _description.text ; Residual [sum av|del(I)|/sum|av(I)|] for symmetry-equivalent reflections used to calculate the average intensity av(I). The av|del(I)| term is the average absolute difference between av(I) and the individual intensities. ; _name.category_id diffrn_reflns_class _name.object_id av_R_eq _type.purpose Number _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0: _units.code none save_ save_diffrn_reflns_class.av_sui_over_i _definition.id '_diffrn_reflns_class.av_suI_over_I' loop_ _alias.definition_id _alias.deprecation_date '_diffrn_reflns_class_av_uI_over_I' . '_diffrn_reflns_class.av_uI/I' . '_diffrn_reflns_class_av_uI/I' . '_diffrn_reflns_class.av_sgI/I' . '_diffrn_reflns_class_av_sgI/I' 1999-03-24 _definition.update 2024-02-14 _description.text ; Recorded [sum|su(net I)|/sum|net I|] in a reflection class. ; _name.category_id diffrn_reflns_class _name.object_id av_suI_over_I _type.purpose Number _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0: _units.code none save_ save_diffrn_reflns_class.code _definition.id '_diffrn_reflns_class.code' _alias.definition_id '_diffrn_reflns_class_code' _definition.update 2021-10-27 _description.text ; Code identifying a reflection class. ; _name.category_id diffrn_reflns_class _name.object_id code _type.purpose Encode _type.source Assigned _type.container Single _type.contents Word _description_example.case m2 save_ save_diffrn_reflns_class.d_res_high _definition.id '_diffrn_reflns_class.d_res_high' _alias.definition_id '_diffrn_reflns_class_d_res_high' _definition.update 2012-11-26 _description.text ; Highest resolution in reflection class i.e. smallest d value in class. ; _name.category_id diffrn_reflns_class _name.object_id d_res_high _type.purpose Number _type.source Assigned _type.container Single _type.contents Real _enumeration.range 0.0: _units.code angstroms save_ save_diffrn_reflns_class.d_res_low _definition.id '_diffrn_reflns_class.d_res_low' _alias.definition_id '_diffrn_reflns_class_d_res_low' _definition.update 2012-11-26 _description.text ; Lowest resolution in reflection class i.e. largest d value in class. ; _name.category_id diffrn_reflns_class _name.object_id d_res_low _type.purpose Number _type.source Assigned _type.container Single _type.contents Real _enumeration.range 0.0: _units.code angstroms save_ save_diffrn_reflns_class.description _definition.id '_diffrn_reflns_class.description' _alias.definition_id '_diffrn_reflns_class_description' _definition.update 2012-11-26 _description.text ; Description of a reflection class. ; _name.category_id diffrn_reflns_class _name.object_id description _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text _description_example.case 'm=1 first order satellites' save_ save_diffrn_reflns_class.number _definition.id '_diffrn_reflns_class.number' _alias.definition_id '_diffrn_reflns_class_number' _definition.update 2021-03-01 _description.text ; Number of measured intensities for a reflection class, excluding the systematic absences arising from centring translations. ; _name.category_id diffrn_reflns_class _name.object_id number _type.purpose Number _type.source Derived _type.container Single _type.contents Integer _enumeration.range 0: _units.code none save_ save_DIFFRN_REFLNS_TRANSF_MATRIX _definition.id DIFFRN_REFLNS_TRANSF_MATRIX _definition.scope Category _definition.class Set _definition.update 2012-11-26 _description.text ; The CATEGORY of data items which specify the elements of the matrix used to transform the reflection indices _diffrn_refln.hkl into _refln.hkl. |11 12 13| (h k l) diffraction |21 22 23| = (h' k' l') |31 32 33| ; _name.category_id DIFFRN_REFLNS _name.object_id DIFFRN_REFLNS_TRANSF_MATRIX save_ save_diffrn_reflns_transf_matrix.11 _definition.id '_diffrn_reflns_transf_matrix.11' loop_ _alias.definition_id '_diffrn_reflns_transf_matrix_11' '_diffrn_reflns.transf_matrix[1][1]' _name.category_id diffrn_reflns_transf_matrix _name.object_id 11 _import.get [{'file':templ_attr.cif 'save':transf_matrix}] save_ save_diffrn_reflns_transf_matrix.12 _definition.id '_diffrn_reflns_transf_matrix.12' loop_ _alias.definition_id '_diffrn_reflns_transf_matrix_12' '_diffrn_reflns.transf_matrix[1][2]' _name.category_id diffrn_reflns_transf_matrix _name.object_id 12 _import.get [{'file':templ_attr.cif 'save':transf_matrix}] save_ save_diffrn_reflns_transf_matrix.13 _definition.id '_diffrn_reflns_transf_matrix.13' loop_ _alias.definition_id '_diffrn_reflns_transf_matrix_13' '_diffrn_reflns.transf_matrix[1][3]' _name.category_id diffrn_reflns_transf_matrix _name.object_id 13 _import.get [{'file':templ_attr.cif 'save':transf_matrix}] save_ save_diffrn_reflns_transf_matrix.21 _definition.id '_diffrn_reflns_transf_matrix.21' loop_ _alias.definition_id '_diffrn_reflns_transf_matrix_21' '_diffrn_reflns.transf_matrix[2][1]' _name.category_id diffrn_reflns_transf_matrix _name.object_id 21 _import.get [{'file':templ_attr.cif 'save':transf_matrix}] save_ save_diffrn_reflns_transf_matrix.22 _definition.id '_diffrn_reflns_transf_matrix.22' loop_ _alias.definition_id '_diffrn_reflns_transf_matrix_22' '_diffrn_reflns.transf_matrix[2][2]' _name.category_id diffrn_reflns_transf_matrix _name.object_id 22 _import.get [{'file':templ_attr.cif 'save':transf_matrix}] save_ save_diffrn_reflns_transf_matrix.23 _definition.id '_diffrn_reflns_transf_matrix.23' loop_ _alias.definition_id '_diffrn_reflns_transf_matrix_23' '_diffrn_reflns.transf_matrix[2][3]' _name.category_id diffrn_reflns_transf_matrix _name.object_id 23 _import.get [{'file':templ_attr.cif 'save':transf_matrix}] save_ save_diffrn_reflns_transf_matrix.31 _definition.id '_diffrn_reflns_transf_matrix.31' loop_ _alias.definition_id '_diffrn_reflns_transf_matrix_31' '_diffrn_reflns.transf_matrix[3][1]' _name.category_id diffrn_reflns_transf_matrix _name.object_id 31 _import.get [{'file':templ_attr.cif 'save':transf_matrix}] save_ save_diffrn_reflns_transf_matrix.32 _definition.id '_diffrn_reflns_transf_matrix.32' loop_ _alias.definition_id '_diffrn_reflns_transf_matrix_32' '_diffrn_reflns.transf_matrix[3][2]' _name.category_id diffrn_reflns_transf_matrix _name.object_id 32 _import.get [{'file':templ_attr.cif 'save':transf_matrix}] save_ save_diffrn_reflns_transf_matrix.33 _definition.id '_diffrn_reflns_transf_matrix.33' loop_ _alias.definition_id '_diffrn_reflns_transf_matrix_33' '_diffrn_reflns.transf_matrix[3][3]' _name.category_id diffrn_reflns_transf_matrix _name.object_id 33 _import.get [{'file':templ_attr.cif 'save':transf_matrix}] save_ save_diffrn_reflns_transf_matrix.tij _definition.id '_diffrn_reflns_transf_matrix.TIJ' _definition.update 2021-03-01 _description.text ; Elements of the matrix used to transform the diffraction reflection indices _diffrn_refln.hkl into the _refln.hkl indices. |11 12 13| (h k l) diffraction |21 22 23| = (h' k' l') |31 32 33| ; _name.category_id diffrn_reflns_transf_matrix _name.object_id TIJ _type.purpose Number _type.source Derived _type.container Matrix _type.dimension '[3,3]' _type.contents Real _units.code none _method.purpose Evaluation _method.expression ; With t as diffrn_reflns_transf_matrix _diffrn_reflns_transf_matrix.TIJ = [[t.11, t.12, t.13], [t.21, t.22, t.23], [t.31, t.32, t.33]] ; save_ save_DIFFRN_SCALE_GROUP _definition.id DIFFRN_SCALE_GROUP _definition.scope Category _definition.class Loop _definition.update 2021-06-29 _description.text ; The CATEGORY of data items which specify the groups of reflections in the raw measured diffraction data with different relative scales. ; _name.category_id DIFFRN _name.object_id DIFFRN_SCALE_GROUP _category_key.name '_diffrn_scale_group.code' save_ save_diffrn_scale_group.code _definition.id '_diffrn_scale_group.code' _alias.definition_id '_diffrn_scale_group_code' _definition.update 2023-11-14 _description.text ; Code identifying a specific scale group of reflections (e.g. for multi-film or multi-crystal data). ; _name.category_id diffrn_scale_group _name.object_id code _type.purpose Encode _type.source Assigned _type.container Single _type.contents Word loop_ _description_example.case 1 2 3 s1 A B c1 c2 c3 save_ save_diffrn_scale_group.i_net _definition.id '_diffrn_scale_group.I_net' _alias.definition_id '_diffrn_scale_group_I_net' _definition.update 2021-03-03 _description.text ; Scale for a specific measurement group of reflections. Is multiplied with the net intensity to place all intensities on a common scale. ; _name.category_id diffrn_scale_group _name.object_id I_net _type.purpose Measurand _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0: _units.code none save_ save_diffrn_scale_group.i_net_su _definition.id '_diffrn_scale_group.I_net_su' _definition.update 2023-07-01 _description.text ; Standard uncertainty of _diffrn_scale_group.I_net. ; _name.category_id diffrn_scale_group _name.object_id I_net_su _name.linked_item_id '_diffrn_scale_group.I_net' _units.code none _import.get [{'file':templ_attr.cif 'save':general_su}] save_ save_DIFFRN_SOURCE _definition.id DIFFRN_SOURCE _definition.scope Category _definition.class Set _definition.update 2012-11-26 _description.text ; The CATEGORY of data items which specify information about the radiation source. ; _name.category_id DIFFRN _name.object_id DIFFRN_SOURCE save_ save_diffrn_source.beamline _definition.id '_diffrn_source.beamline' _definition.update 2021-03-01 _description.text ; The name of the beamline at the synchrotron or other large-scale experimental facility at which the experiment was conducted. ; _name.category_id diffrn_source _name.object_id beamline _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text _description_example.case I19 save_ save_diffrn_source.current _definition.id '_diffrn_source.current' _alias.definition_id '_diffrn_source_current' _definition.update 2012-11-26 _description.text ; Generator current at which the radiation source device was operated. ; _name.category_id diffrn_source _name.object_id current _type.purpose Number _type.source Assigned _type.container Single _type.contents Real _enumeration.range 0.0: _units.code milliamperes save_ save_diffrn_source.description _definition.id '_diffrn_source.description' loop_ _definition_replaced.id _definition_replaced.by 1 '_diffrn_source.device' 2 '_diffrn_source.details' loop_ _alias.definition_id _alias.deprecation_date '_diffrn_source' . '_diffrn_radiation_source' 1997-01-20 '_diffrn_source.source' . _definition.update 2024-02-14 _description.text ; The general class of the source of radiation. This is deprecated. Use _diffrn_source.device and _diffrn_source.details. ; _name.category_id diffrn_source _name.object_id description _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text save_ save_diffrn_source.details _definition.id '_diffrn_source.details' _alias.definition_id '_diffrn_source_details' _definition.update 2021-08-18 _description.text ; A description of special aspects of the source not covered by other data items. ; _name.category_id diffrn_source _name.object_id details _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text save_ save_diffrn_source.device _definition.id '_diffrn_source.device' _definition.update 2018-02-26 _description.text ; Enumerated code for the device providing the source of radiation. ; _name.category_id diffrn_source _name.object_id device _type.purpose State _type.source Assigned _type.container Single _type.contents Text loop_ _enumeration_set.state _enumeration_set.detail tube 'Sealed X-ray tube.' nuclear 'Nuclear reactor.' spallation 'Spallation source.' elect-micro 'Electron microscope.' rot_anode 'Rotating-anode X-ray tube.' synch 'Synchrotron.' save_ save_diffrn_source.facility _definition.id '_diffrn_source.facility' _definition.update 2020-09-18 _description.text ; The name of the synchrotron or other large-scale experimental facility at which the experiment was conducted. Names should conform to the spelling and format used in the 'Light Sources of the World' listing of lightsources.org (https://lightsources.org/lightsources-of-the-world/) ; _name.category_id diffrn_source _name.object_id facility _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text _description_example.case 'Diamond Light Source' save_ save_diffrn_source.make _definition.id '_diffrn_source.make' loop_ _alias.definition_id '_diffrn_source_make' '_diffrn_source.type' '_diffrn_source_type' _definition.update 2021-07-26 _description.text ; Description of the make, model or name of the source device. Large scale facilities should use _diffrn_source.facility and _diffrn_source.beamline to identify the source of radiation. ; _name.category_id diffrn_source _name.object_id make _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text _description_example.case 'Rigaku RU2012-05-07' save_ save_diffrn_source.power _definition.id '_diffrn_source.power' _alias.definition_id '_diffrn_source_power' _definition.update 2012-11-26 _description.text ; Generator power at which the radiation source device was operated. ; _name.category_id diffrn_source _name.object_id power _type.purpose Number _type.source Assigned _type.container Single _type.contents Real _enumeration.range 0.0: _units.code kilowatts save_ save_diffrn_source.size _definition.id '_diffrn_source.size' _alias.definition_id '_diffrn_source_size' _definition.update 2012-11-26 _description.text ; Description of the collimated source beam as viewed from the sample. ; _name.category_id diffrn_source _name.object_id size _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text loop_ _description_example.case '8 mm x 0.4 mm fine-focus' 'broad focus' save_ save_diffrn_source.take_off_angle _definition.id '_diffrn_source.take_off_angle' loop_ _alias.definition_id '_diffrn_source_take-off_angle' '_diffrn_source.take-off_angle' _definition.update 2013-02-22 _description.text ; The complement of the angle in degrees between the normal to the surface of the X-ray tube target and the primary X-ray beam for beams generated by traditional X-ray tubes. ; _name.category_id diffrn_source _name.object_id take_off_angle _type.purpose Number _type.source Assigned _type.container Single _type.contents Real _enumeration.range 0.0:90.0 _units.code degrees save_ save_diffrn_source.target _definition.id '_diffrn_source.target' _alias.definition_id '_diffrn_source_target' _definition.update 2021-10-27 _description.text ; Chemical element symbol for the radiation source target (usually the anode). This can be used also for spallation sources. ; _name.category_id diffrn_source _name.object_id target _type.purpose State _type.source Assigned _type.container Single _type.contents Word _import.get [{'file':templ_enum.cif 'save':element_symbol}] save_ save_diffrn_source.voltage _definition.id '_diffrn_source.voltage' _alias.definition_id '_diffrn_source_voltage' _definition.update 2012-11-26 _description.text ; Generator voltage at which the radiation source device was operated. ; _name.category_id diffrn_source _name.object_id voltage _type.purpose Number _type.source Assigned _type.container Single _type.contents Real _enumeration.range 0.0: _units.code kilovolts save_ save_DIFFRN_STANDARDS _definition.id DIFFRN_STANDARDS _definition.scope Category _definition.class Set _definition.update 2023-01-10 _description.text ; The CATEGORY of data items which specify information about the standard reflections used in the diffraction measurement process. ; _name.category_id DIFFRN _name.object_id DIFFRN_STANDARDS save_ save_diffrn_standards.decay_percent _definition.id '_diffrn_standards.decay_percent' loop_ _alias.definition_id '_diffrn_standards_decay_%' '_diffrn_standards.decay_%' '_diffrn_standards_decay_percent' _definition.update 2023-01-13 _description.text ; The percentage decrease in the mean of the intensities for the standard reflections at the start to the finish of the measurement process. This value affords a measure of the overall decay in crystal quality during measurement. Negative values only occur in exceptional instances where the final intensities are greater than the initial ones. If no measurable decay has occurred, the standard uncertainty should be quoted to indicate the maximum possible value the decay might have. A range of 3 standard uncertainties is considered possible. Thus 0.0(1) would indicate a decay of less than 0.3% or an enhancement of less than 0.3%. ; _name.category_id diffrn_standards _name.object_id decay_percent _type.purpose Measurand _type.source Derived _type.container Single _type.contents Real _enumeration.range :100.0 _units.code none loop_ _description_example.case _description_example.detail 0.5(1) 'Represents a decay between 0.2% and 0.8%.' -1(1) 'Change in standards between 2% decay and 4% rise.' 0.0(2) 'Change in standards between 0.6% decay and 0.6% rise.' save_ save_diffrn_standards.decay_percent_su _definition.id '_diffrn_standards.decay_percent_su' _definition.update 2023-07-01 _description.text ; Standard uncertainty of _diffrn_standards.decay_percent. ; _name.category_id diffrn_standards _name.object_id decay_percent_su _name.linked_item_id '_diffrn_standards.decay_percent' _units.code none _import.get [{'file':templ_attr.cif 'save':general_su}] save_ save_diffrn_standards.interval_count _definition.id '_diffrn_standards.interval_count' _alias.definition_id '_diffrn_standards_interval_count' _definition.update 2023-01-10 _description.text ; Reflection count between the standard reflection measurements. ; _name.category_id diffrn_standards _name.object_id interval_count _type.purpose Number _type.source Assigned _type.container Single _type.contents Integer _enumeration.range 0: _units.code none save_ save_diffrn_standards.interval_time _definition.id '_diffrn_standards.interval_time' _alias.definition_id '_diffrn_standards_interval_time' _definition.update 2023-01-10 _description.text ; Time between the standard reflection measurements. ; _name.category_id diffrn_standards _name.object_id interval_time _type.purpose Number _type.source Assigned _type.container Single _type.contents Real _enumeration.range 0.0: _units.code minutes save_ save_diffrn_standards.number _definition.id '_diffrn_standards.number' _alias.definition_id '_diffrn_standards_number' _definition.update 2023-01-10 _description.text ; Number of unique standard reflections used in measurements. ; _name.category_id diffrn_standards _name.object_id number _type.purpose Number _type.source Assigned _type.container Single _type.contents Integer _enumeration.range 0: _units.code none save_ save_diffrn_standards.scale_su_average _definition.id '_diffrn_standards.scale_su_average' loop_ _alias.definition_id _alias.deprecation_date '_diffrn_standards_scale_sigma' 1999-03-24 '_diffrn_standards.scale_sigma' . '_diffrn_standards.scale_u' . '_diffrn_standards_scale_u' . _definition.update 2024-02-14 _description.text ; The average standard uncertainty of the individual standard scales applied to the intensity data. ; _name.category_id diffrn_standards _name.object_id scale_su_average _type.purpose Measurand _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0: _units.code none save_ save_diffrn_standards.scale_su_average_su _definition.id '_diffrn_standards.scale_su_average_su' _definition.update 2023-07-01 _description.text ; Standard uncertainty of _diffrn_standards.scale_su_average. ; _name.category_id diffrn_standards _name.object_id scale_su_average_su _name.linked_item_id '_diffrn_standards.scale_su_average' _units.code none _import.get [{'file':templ_attr.cif 'save':general_su}] save_ save_DIFFRN_STANDARD_REFLN _definition.id DIFFRN_STANDARD_REFLN _definition.scope Category _definition.class Loop _definition.update 2021-06-29 _description.text ; The CATEGORY of data items which specify the "standard" reflections measured repeatedly to monitor variations in intensity due to source flux, environment conditions or crystal quality. ; _name.category_id DIFFRN_STANDARDS _name.object_id DIFFRN_STANDARD_REFLN loop_ _category_key.name '_diffrn_standard_refln.index_h' '_diffrn_standard_refln.index_k' '_diffrn_standard_refln.index_l' save_ save_diffrn_standard_refln.code _definition.id '_diffrn_standard_refln.code' loop_ _alias.definition_id '_diffrn_standard_refln_code' '_diffrn_standard_refln.diffrn_id' _definition.update 2021-10-27 _description.text ; Code identifying a standard reflection used to monitor source intensity variations or crystal degradation or movement during data collection. ; _name.category_id diffrn_standard_refln _name.object_id code _type.purpose Encode _type.source Assigned _type.container Single _type.contents Word _description_example.case s1 save_ save_diffrn_standard_refln.hkl _definition.id '_diffrn_standard_refln.hkl' _definition.update 2021-03-01 _description.text ; Miller indices of a standard reflection. ; _name.category_id diffrn_standard_refln _name.object_id hkl _type.purpose Number _type.source Derived _type.container Matrix _type.dimension '[3]' _type.contents Integer _units.code none _method.purpose Evaluation _method.expression ; With d as diffrn_standard_refln _diffrn_standard_refln.hkl = [d.index_h, d.index_h, d.index_l] ; save_ save_diffrn_standard_refln.index_h _definition.id '_diffrn_standard_refln.index_h' _alias.definition_id '_diffrn_standard_refln_index_h' _name.category_id diffrn_standard_refln _name.object_id index_h _import.get [{'file':templ_attr.cif 'save':miller_index}] save_ save_diffrn_standard_refln.index_k _definition.id '_diffrn_standard_refln.index_k' _alias.definition_id '_diffrn_standard_refln_index_k' _name.category_id diffrn_standard_refln _name.object_id index_k _import.get [{'file':templ_attr.cif 'save':miller_index}] save_ save_diffrn_standard_refln.index_l _definition.id '_diffrn_standard_refln.index_l' _alias.definition_id '_diffrn_standard_refln_index_l' _name.category_id diffrn_standard_refln _name.object_id index_l _import.get [{'file':templ_attr.cif 'save':miller_index}] save_ save_REFLN _definition.id REFLN _definition.scope Category _definition.class Loop _definition.update 2021-06-29 _description.text ; The CATEGORY of data items used to describe the reflection data used in the refinement of a crystallographic structure model. ; _name.category_id DIFFRACTION _name.object_id REFLN loop_ _category_key.name '_refln.index_h' '_refln.index_k' '_refln.index_l' save_ save_refln.a_calc _definition.id '_refln.A_calc' _alias.definition_id '_refln_A_calc' _definition.update 2012-11-26 _description.text ; The calculated real structure-factor component A =|Fcalc|cos(phase) ; _name.category_id refln _name.object_id A_calc _type.purpose Measurand _type.source Derived _type.container Single _type.contents Real loop_ _method.purpose _method.expression Definition ; If (_diffrn_radiation.probe == "neutron") _units.code = "femtometres" Else If (_diffrn_radiation.probe == "electron") _units.code = "volts" Else _units.code = "electrons" ; Evaluation ; _refln.A_calc = Real ( _refln.F_complex ) ; save_ save_refln.a_calc_su _definition.id '_refln.A_calc_su' _definition.update 2023-07-01 _description.text ; Standard uncertainty of _refln.A_calc. ; _name.category_id refln _name.object_id A_calc_su _name.linked_item_id '_refln.A_calc' _import.get [{'file':templ_attr.cif 'save':general_su}] _method.purpose Definition _method.expression ; If (_diffrn_radiation.probe == "neutron") _units.code = "femtometres" Else If (_diffrn_radiation.probe == "electron") _units.code = "volts" Else _units.code = "electrons" ; save_ save_refln.a_meas _definition.id '_refln.A_meas' _alias.definition_id '_refln_A_meas' _definition.update 2012-11-26 _description.text ; The measured real structure-factor component A =|Fmeas|cos(phase) ; _name.category_id refln _name.object_id A_meas _type.purpose Measurand _type.source Derived _type.container Single _type.contents Real _method.purpose Definition _method.expression ; If (_diffrn_radiation.probe == "neutron") _units.code = "femtometres" Else If (_diffrn_radiation.probe == "electron") _units.code = "volts" Else _units.code = "electrons" ; save_ save_refln.a_meas_su _definition.id '_refln.A_meas_su' _definition.update 2023-07-01 _description.text ; Standard uncertainty of _refln.A_meas. ; _name.category_id refln _name.object_id A_meas_su _name.linked_item_id '_refln.A_meas' _import.get [{'file':templ_attr.cif 'save':general_su}] _method.purpose Definition _method.expression ; If (_diffrn_radiation.probe == "neutron") _units.code = "femtometres" Else If (_diffrn_radiation.probe == "electron") _units.code = "volts" Else _units.code = "electrons" ; save_ save_refln.b_calc _definition.id '_refln.B_calc' _alias.definition_id '_refln_B_calc' _definition.update 2012-11-26 _description.text ; The calculated imaginary structure-factor component B =|Fcalc|sin(phase) ; _name.category_id refln _name.object_id B_calc _type.purpose Measurand _type.source Derived _type.container Single _type.contents Real loop_ _method.purpose _method.expression Definition ; If (_diffrn_radiation.probe == "neutron") _units.code = "femtometres" Else If (_diffrn_radiation.probe == "electron") _units.code = "volts" Else _units.code = "electrons" ; Evaluation ; _refln.B_calc = Imag ( _refln.F_complex ) ; save_ save_refln.b_calc_su _definition.id '_refln.B_calc_su' _definition.update 2023-07-01 _description.text ; Standard uncertainty of _refln.B_calc. ; _name.category_id refln _name.object_id B_calc_su _name.linked_item_id '_refln.B_calc' _import.get [{'file':templ_attr.cif 'save':general_su}] _method.purpose Definition _method.expression ; If (_diffrn_radiation.probe == "neutron") _units.code = "femtometres" Else If (_diffrn_radiation.probe == "electron") _units.code = "volts" Else _units.code = "electrons" ; save_ save_refln.b_meas _definition.id '_refln.B_meas' _alias.definition_id '_refln_B_meas' _definition.update 2012-11-26 _description.text ; The measured imaginary structure-factor component B =|Fmeas|sin(phase) ; _name.category_id refln _name.object_id B_meas _type.purpose Measurand _type.source Derived _type.container Single _type.contents Real _method.purpose Definition _method.expression ; If (_diffrn_radiation.probe == "neutron") _units.code = "femtometres" Else If (_diffrn_radiation.probe == "electron") _units.code = "volts" Else _units.code = "electrons" ; save_ save_refln.b_meas_su _definition.id '_refln.B_meas_su' _definition.update 2023-07-01 _description.text ; Standard uncertainty of _refln.B_meas. ; _name.category_id refln _name.object_id B_meas_su _name.linked_item_id '_refln.B_meas' _import.get [{'file':templ_attr.cif 'save':general_su}] _method.purpose Definition _method.expression ; If (_diffrn_radiation.probe == "neutron") _units.code = "femtometres" Else If (_diffrn_radiation.probe == "electron") _units.code = "volts" Else _units.code = "electrons" ; save_ save_refln.class_code _definition.id '_refln.class_code' _alias.definition_id '_refln_class_code' _definition.update 2021-10-27 _description.text ; Code identifying the class to which this reflection has been assigned. This code must match a value of _reflns_class.code. Reflections may be grouped into classes for a variety of purposes. For example, for modulated structures each reflection class may be defined by the number m=sum|m~i~|, where the m~i~ are the integer coefficients that, in addition to h,k,l, index the corresponding diffraction vector in the basis defined for the reciprocal lattice. ; _name.category_id refln _name.object_id class_code _name.linked_item_id '_reflns_class.code' _type.purpose Link _type.source Related _type.container Single _type.contents Word save_ save_refln.d_spacing _definition.id '_refln.d_spacing' _alias.definition_id '_refln_d_spacing' _definition.update 2012-11-26 _description.text ; The distance in angstroms between lattice planes in the crystal with the indices _refln.hkl for this reflection. ; _name.category_id refln _name.object_id d_spacing _type.purpose Number _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0: _units.code angstroms _method.purpose Evaluation _method.expression ; _refln.d_spacing = 1 / (2 * _refln.sin_theta_over_lambda) ; save_ save_refln.f_calc _definition.id '_refln.F_calc' _alias.definition_id '_refln_F_calc' _definition.update 2013-02-21 _description.text ; The structure factor amplitude for the reflection calculated from the atom site data. ; _name.category_id refln _name.object_id F_calc _type.purpose Measurand _type.source Derived _type.container Single _type.contents Real loop_ _method.purpose _method.expression Definition ; If (_diffrn_radiation.probe == "neutron") _units.code = "femtometres" Else If (_diffrn_radiation.probe == "electron") _units.code = "volts" Else _units.code = "electrons" ; Evaluation ; _refln.F_calc = Magn ( _refln.F_complex ) ; save_ save_refln.f_calc_su _definition.id '_refln.F_calc_su' _definition.update 2023-07-01 _description.text ; Standard uncertainty of _refln.F_calc. ; _name.category_id refln _name.object_id F_calc_su _name.linked_item_id '_refln.F_calc' _import.get [{'file':templ_attr.cif 'save':general_su}] _method.purpose Definition _method.expression ; If (_diffrn_radiation.probe == "neutron") _units.code = "femtometres" Else If (_diffrn_radiation.probe == "electron") _units.code = "volts" Else _units.code = "electrons" ; save_ save_refln.f_complex _definition.id '_refln.F_complex' _alias.definition_id '_refln_F_complex' _definition.update 2016-05-13 _description.text ; The structure factor vector for the reflection calculated from the atom site data. ; _name.category_id refln _name.object_id F_complex _type.purpose Measurand _type.source Derived _type.container Single _type.contents Complex loop_ _method.purpose _method.expression Definition ; If (_diffrn_radiation.probe == "neutron") _units.code = "femtometres" Else If (_diffrn_radiation.probe == "electron") _units.code = "volts" Else _units.code = "electrons" ; Evaluation ; With r as refln fc = Complex (0., 0.) h = r.hkl Loop a as atom_site { f = a.site_symmetry_multiplicity * a.occupancy * ( r.form_factor_table [a.type_symbol] + _atom_type_scat[a.type_symbol].dispersion ) Loop s as space_group_symop { t = Exp(-h * s.R * a.matrix_beta * s.RT * h) fc += f * t * ExpImag(TwoPi *( h *( s.R * a.fract_xyz + s.T))) } } _refln.F_complex = fc / _space_group.multiplicity ; save_ save_refln.f_complex_su _definition.id '_refln.F_complex_su' _definition.update 2023-07-01 _description.text ; Standard uncertainty of _refln.F_complex. ; _name.category_id refln _name.object_id F_complex_su _name.linked_item_id '_refln.F_complex' _type.purpose SU _type.source Related _type.container Single _type.contents Complex _method.purpose Definition _method.expression ; If (_diffrn_radiation.probe == "neutron") _units.code = "femtometres" Else If (_diffrn_radiation.probe == "electron") _units.code = "volts" Else _units.code = "electrons" ; save_ save_refln.f_meas _definition.id '_refln.F_meas' _alias.definition_id '_refln_F_meas' _definition.update 2013-02-21 _description.text ; The structure factor amplitude for the reflection derived from the measured intensities. ; _name.category_id refln _name.object_id F_meas _type.purpose Measurand _type.source Derived _type.container Single _type.contents Real _method.purpose Definition _method.expression ; If (_diffrn_radiation.probe == "neutron") _units.code = "femtometres" Else If (_diffrn_radiation.probe == "electron") _units.code = "volts" Else _units.code = "electrons" ; save_ save_refln.f_meas_su _definition.id '_refln.F_meas_su' loop_ _alias.definition_id '_refln_F_sigma' '_refln.F_meas_sigma' '_refln_F_meas_su' _definition.update 2021-03-03 _description.text ; Standard uncertainty of _refln.F_meas. ; _name.category_id refln _name.object_id F_meas_su _name.linked_item_id '_refln.F_meas' _import.get [{'file':templ_attr.cif 'save':general_su}] _method.purpose Definition _method.expression ; If (_diffrn_radiation.probe == "neutron") _units.code = "femtometres" Else If (_diffrn_radiation.probe == "electron") _units.code = "volts" Else _units.code = "electrons" ; save_ save_refln.f_squared_calc _definition.id '_refln.F_squared_calc' _alias.definition_id '_refln_F_squared_calc' _definition.update 2012-11-26 _description.text ; The structure factor amplitude squared for the reflection calculated from the atom site data. ; _name.category_id refln _name.object_id F_squared_calc _type.purpose Measurand _type.source Derived _type.container Single _type.contents Real _method.purpose Definition _method.expression ; If (_diffrn_radiation.probe == "neutron") _units.code = "femtometre_squared" Else If (_diffrn_radiation.probe == "electron") _units.code = "volt_squared" Else _units.code = "electron_squared" ; save_ save_refln.f_squared_calc_su _definition.id '_refln.F_squared_calc_su' _definition.update 2023-07-01 _description.text ; Standard uncertainty of _refln.F_squared_calc. ; _name.category_id refln _name.object_id F_squared_calc_su _name.linked_item_id '_refln.F_squared_calc' _import.get [{'file':templ_attr.cif 'save':general_su}] _method.purpose Definition _method.expression ; If (_diffrn_radiation.probe == "neutron") _units.code = "femtometre_squared" Else If (_diffrn_radiation.probe == "electron") _units.code = "volt_squared" Else _units.code = "electron_squared" ; save_ save_refln.f_squared_meas _definition.id '_refln.F_squared_meas' _alias.definition_id '_refln_F_squared_meas' _definition.update 2013-02-21 _description.text ; The structure factor amplitude for the reflection derived from the measured intensities. ; _name.category_id refln _name.object_id F_squared_meas _type.purpose Measurand _type.source Derived _type.container Single _type.contents Real _method.purpose Definition _method.expression ; If (_diffrn_radiation.probe == "neutron") _units.code = "femtometre_squared" Else If (_diffrn_radiation.probe == "electron") _units.code = "volt_squared" Else _units.code = "electron_squared" ; save_ save_refln.f_squared_meas_su _definition.id '_refln.F_squared_meas_su' loop_ _alias.definition_id '_refln_F_squared_sigma' '_refln.F_squared_sigma' '_refln_F_squared_meas_su' _definition.update 2021-03-03 _description.text ; Standard uncertainty of _refln.F_squared_meas. ; _name.category_id refln _name.object_id F_squared_meas_su _name.linked_item_id '_refln.F_squared_meas' _import.get [{'file':templ_attr.cif 'save':general_su}] _method.purpose Definition _method.expression ; If (_diffrn_radiation.probe == "neutron") _units.code = "femtometre_squared" Else If (_diffrn_radiation.probe == "electron") _units.code = "volt_squared" Else _units.code = "electron_squared" ; save_ save_refln.fom _definition.id '_refln.fom' _definition.update 2021-03-01 _description.text ; The figure of merit m for this reflection. int P~α~ exp(i*α) dα m = -------------------- int P~α~ dα P~α~ = the probability that the phase angle α is correct int is taken over the range α = 0 to 2 π. ; _name.category_id refln _name.object_id fom _type.purpose Number _type.source Derived _type.container Single _type.contents Real _units.code none save_ save_refln.form_factor_table _definition.id '_refln.form_factor_table' _definition.update 2023-06-16 _description.text ; Atomic scattering factor table for the scattering angle of this diffraction vector and atom types in structure. ; _name.category_id refln _name.object_id form_factor_table _type.purpose Number _type.source Derived _type.container Table _type.contents Real loop_ _method.purpose _method.expression Definition ; _units.code = "none" If (_diffrn_radiation.probe == "neutron") _units.code = "femtometres" ; Evaluation ; With r as refln table = Table () s = r.sin_theta_over_lambda Loop t as atom_type { If (_diffrn_radiation.probe == 'neutron') { f = t.length_neutron } Else If (s < 2.0 ) { c = t.Cromer_Mann_coeffs f = (c[0] + c[1] * Exp (-c[2] * s*s) + c[3] * Exp (-c[4] * s*s) + c[5] * Exp (-c[6] * s*s) + c[7] * Exp (-c[8] * s*s)) } Else { c = t.hi_ang_Fox_coeffs f = Exp ( c[0] + c[1]*s + c[2]*s*s + c[3]*s*s*s ) } table [ t.symbol ] = f } _refln.form_factor_table = table ; save_ save_refln.hkl _definition.id '_refln.hkl' _definition.update 2021-03-01 _description.text ; The Miller indices as a reciprocal space vector. ; _name.category_id refln _name.object_id hkl _type.purpose Number _type.source Derived _type.container Matrix _type.dimension '[3]' _type.contents Integer _units.code none _method.purpose Evaluation _method.expression ; With r as refln _refln.hkl = [r.index_h, r.index_k, r.index_l] ; save_ save_refln.include_status _definition.id '_refln.include_status' loop_ _alias.definition_id _alias.deprecation_date '_refln_include_status' . '_refln_observed_status' 1999-03-24 '_refln.observed_status' . '_refln.status' . _definition.update 2024-02-14 _description.text ; Code indicating how the reflection was included in the refinement and R-factor calculations. ; _name.category_id refln _name.object_id include_status _type.purpose State _type.source Assigned _type.container Single _type.contents Text loop_ _enumeration_set.state _enumeration_set.detail o 'ob : within _reflns.threshold_expression; within d-res limits.' < 'lt : without _reflns.threshold_expression; within d-res limits.' - 'sa : systematically absent reflection due to symmetry.' x 'du : deemed unreliable measurement -- not used.' h 'hd : above _refine_ls.d_res_high.' l 'ld : below _refine_ls.d_res_low.' save_ save_refln.index_h _definition.id '_refln.index_h' _alias.definition_id '_refln_index_h' _name.category_id refln _name.object_id index_h _import.get [{'file':templ_attr.cif 'save':miller_index}] save_ save_refln.index_k _definition.id '_refln.index_k' _alias.definition_id '_refln_index_k' _name.category_id refln _name.object_id index_k _import.get [{'file':templ_attr.cif 'save':miller_index}] save_ save_refln.index_l _definition.id '_refln.index_l' _alias.definition_id '_refln_index_l' _name.category_id refln _name.object_id index_l _import.get [{'file':templ_attr.cif 'save':miller_index}] save_ save_refln.intensity_calc _definition.id '_refln.intensity_calc' _alias.definition_id '_refln_intensity_calc' _definition.update 2012-11-26 _description.text ; The intensity of the reflection calculated from the atom site data. ; _name.category_id refln _name.object_id intensity_calc _type.purpose Measurand _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0: _units.code none _method.purpose Evaluation _method.expression ; _refln.intensity_calc = _refln.F_squared_calc / _refln.Lp_factor ; save_ save_refln.intensity_calc_su _definition.id '_refln.intensity_calc_su' _definition.update 2023-07-01 _description.text ; Standard uncertainty of _refln.intensity_calc. ; _name.category_id refln _name.object_id intensity_calc_su _name.linked_item_id '_refln.intensity_calc' _units.code none _import.get [{'file':templ_attr.cif 'save':general_su}] save_ save_refln.intensity_meas _definition.id '_refln.intensity_meas' _alias.definition_id '_refln_intensity_meas' _definition.update 2013-04-11 _description.text ; The intensity of the reflection derived from the diffraction measurements. ; _name.category_id refln _name.object_id intensity_meas _type.purpose Measurand _type.source Recorded _type.container Single _type.contents Real _enumeration.range 0.0: _units.code none save_ save_refln.intensity_meas_su _definition.id '_refln.intensity_meas_su' loop_ _alias.definition_id '_refln_intensity_meas_su' '_refln.intensity_sigma' '_refln_intensity_sigma' _definition.update 2021-03-03 _description.text ; Standard uncertainty of _refln.intensity_meas. ; _name.category_id refln _name.object_id intensity_meas_su _name.linked_item_id '_refln.intensity_meas' _units.code none _import.get [{'file':templ_attr.cif 'save':general_su}] save_ save_refln.lp_factor _definition.id '_refln.Lp_factor' _alias.definition_id '_refln_Lp_factor' _definition.update 2012-11-26 _description.text ; The Lorentz-polarization factor appropriate for the instrument used to measure the diffraction intensity. This is applied to convert the net intensity into the measured F squared. ; _name.category_id refln _name.object_id Lp_factor _type.purpose Number _type.source Recorded _type.container Single _type.contents Real _enumeration.range 0.0: _units.code none save_ save_refln.mean_path_length_tbar _definition.id '_refln.mean_path_length_tbar' _alias.definition_id '_refln_mean_path_length_tbar' _definition.update 2012-11-26 _description.text ; Mean path length through the crystal for this diffraction vector. ; _name.category_id refln _name.object_id mean_path_length_tbar _type.purpose Number _type.source Recorded _type.container Single _type.contents Real _enumeration.range 0.0: _units.code millimetres save_ save_refln.phase_calc _definition.id '_refln.phase_calc' _alias.definition_id '_refln_phase_calc' _definition.update 2013-04-27 _description.text ; The phase of the calculated structure-factor. ; _name.category_id refln _name.object_id phase_calc _type.purpose Measurand _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0:360.0 _units.code degrees _method.purpose Evaluation _method.expression ; phase = Atan2d ( _refln.B_calc, _refln.A_calc ) If(phase < 0.) _refln.phase_calc = phase + 360. Else _refln.phase_calc = phase ; save_ save_refln.phase_calc_su _definition.id '_refln.phase_calc_su' _definition.update 2023-07-01 _description.text ; Standard uncertainty of _refln.phase_calc. ; _name.category_id refln _name.object_id phase_calc_su _name.linked_item_id '_refln.phase_calc' _units.code degrees _import.get [{'file':templ_attr.cif 'save':general_su}] save_ save_refln.phase_meas _definition.id '_refln.phase_meas' _alias.definition_id '_refln_phase_meas' _definition.update 2012-11-26 _description.text ; The phase of the measured structure-factor. This may be derived from the atom site data if available or from the phase solution process prior to determination of the structure. ; _name.category_id refln _name.object_id phase_meas _type.purpose Measurand _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0:360.0 _units.code degrees save_ save_refln.phase_meas_su _definition.id '_refln.phase_meas_su' _definition.update 2023-07-01 _description.text ; Standard uncertainty of _refln.phase_meas. ; _name.category_id refln _name.object_id phase_meas_su _name.linked_item_id '_refln.phase_meas' _units.code degrees _import.get [{'file':templ_attr.cif 'save':general_su}] save_ save_refln.refinement_status _definition.id '_refln.refinement_status' _alias.definition_id '_refln_refinement_status' _definition.update 2012-11-26 _description.text ; Status code of reflection in the structure refinement process. ; _name.category_id refln _name.object_id refinement_status _type.purpose State _type.source Assigned _type.container Single _type.contents Text loop_ _enumeration_set.state _enumeration_set.detail incl 'Included in ls process.' excl 'Excluded from ls process.' extn 'Excluded due to extinction.' save_ save_refln.scale_group_code _definition.id '_refln.scale_group_code' _alias.definition_id '_refln_scale_group_code' _definition.update 2021-11-04 _description.text ; Code identifying the scale (if there is more than one scale) used convert the measured structure factor to a common absolute value. ; _name.category_id refln _name.object_id scale_group_code _name.linked_item_id '_reflns_scale.group_code' _type.purpose Link _type.source Related _type.container Single _type.contents Word save_ save_refln.sin_theta_over_lambda _definition.id '_refln.sin_theta_over_lambda' loop_ _alias.definition_id '_refln_sint/lambda' '_refln_sin_theta_over_lambda' '_refln.sint_over_lambda' _definition.update 2013-03-07 _description.text ; The sin(θ)/λ value for this reflection. ; _name.category_id refln _name.object_id sin_theta_over_lambda _type.purpose Number _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0: _units.code reciprocal_angstroms _method.purpose Evaluation _method.expression ; With r as refln h = r.hkl G = _cell.reciprocal_metric_tensor r.sin_theta_over_lambda = Sqrt ( h * G * h ) / 2. ; save_ save_refln.symmetry_epsilon _definition.id '_refln.symmetry_epsilon' _alias.definition_id '_refln_symmetry_epsilon' _definition.update 2021-03-01 _description.text ; The symmetry reinforcement factor corresponding to the number of times the reflection indices are generated identically from the space-group symmetry operations. ; _name.category_id refln _name.object_id symmetry_epsilon _type.purpose Number _type.source Assigned _type.container Single _type.contents Integer _enumeration.range 1:48 _units.code none save_ save_refln.symmetry_multiplicity _definition.id '_refln.symmetry_multiplicity' _alias.definition_id '_refln_symmetry_multiplicity' _definition.update 2021-03-01 _description.text ; The number of reflections symmetry-equivalent under the Laue symmetry to the present reflection. In the Laue symmetry, Friedel opposites (h k l and -h -k -l) are equivalent. Tables of symmetry-equivalent reflections are available in International Tables for Crystallography, Volume A (1987), section 10.2. ; _name.category_id refln _name.object_id symmetry_multiplicity _type.purpose Number _type.source Assigned _type.container Single _type.contents Integer _enumeration.range 1:48 _units.code none save_ save_refln.wavelength _definition.id '_refln.wavelength' _alias.definition_id '_refln_wavelength' _definition.update 2012-11-26 _description.text ; The mean wavelength in angstroms of radiation used to measure this reflection. This is an important parameter for data collected using energy-dispersive detectors or the Laue method. ; _name.category_id refln _name.object_id wavelength _type.purpose Number _type.source Assigned _type.container Single _type.contents Real _enumeration.range 0.0: _units.code angstroms save_ save_refln.wavelength_id _definition.id '_refln.wavelength_id' _alias.definition_id '_refln_wavelength_id' _definition.update 2021-10-27 _description.text ; Code identifying the wavelength in DIFFRN_RADIATION_WAVELENGTH list. ; _name.category_id refln _name.object_id wavelength_id _name.linked_item_id '_diffrn_radiation_wavelength.id' _type.purpose Link _type.source Related _type.container Single _type.contents Word save_ save_REFLNS _definition.id REFLNS _definition.scope Category _definition.class Set _definition.update 2012-11-26 _description.text ; The CATEGORY of data items used to specify parameters for the complete set of reflections used in the structure refinement process. Note that these parameters are often similar measures to those defined in the DIFFRN categories, but differ in that the parameters refer to the reduced/transformed reflections which have been used to refine the atom site data in the ATOM_SITE category. The DIFFRN definitions refer to the diffraction measurements and the raw reflection data. ; _name.category_id DIFFRACTION _name.object_id REFLNS save_ save_reflns.apply_dispersion_to_fcalc _definition.id '_reflns.apply_dispersion_to_Fcalc' _definition.update 2019-01-09 _description.text ; Yes or No flag on whether the anomalous dispersion scattering components will be applied in the F complex calculation. See _refln.F_complex ; _name.category_id reflns _name.object_id apply_dispersion_to_Fcalc _type.purpose State _type.source Assigned _type.container Single _type.contents Text loop_ _enumeration_set.state _enumeration_set.detail yes 'Apply dispersion.' y 'Abbreviation for "yes".' no 'Do not apply dispersion.' n 'Abbreviation for "no".' save_ save_reflns.d_resolution_high _definition.id '_reflns.d_resolution_high' _alias.definition_id '_reflns_d_resolution_high' _definition.update 2021-03-03 _description.text ; Highest resolution for the final REFLN data set. This corresponds to the smallest interplanar d value. ; _name.category_id reflns _name.object_id d_resolution_high _type.purpose Number _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0: _units.code angstroms save_ save_reflns.d_resolution_low _definition.id '_reflns.d_resolution_low' _alias.definition_id '_reflns_d_resolution_low' _definition.update 2021-03-03 _description.text ; Lowest resolution for the final REFLN data set. This corresponds to the largest interplanar d value. ; _name.category_id reflns _name.object_id d_resolution_low _type.purpose Number _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0: _units.code angstroms save_ save_reflns.friedel_coverage _definition.id '_reflns.Friedel_coverage' _alias.definition_id '_reflns_Friedel_coverage' _definition.update 2019-01-09 _description.text ; The proportion of Friedel related reflections present in the number of the 'independent reflections' specified by the item _reflns.number_total. This proportion is calculated as the ratio: [N(Crystal class) - N(Laue symmetry)] / N(Laue symmetry) where, working from the DIFFRN_REFLN list, N(Crystal class) is the number of reflections obtained on averaging under the symmetry of the crystal class N(Laue symmetry) is the number of reflections obtained on averaging under the Laue symmetry. (a) For centrosymmetric structures its value is necessarily equal to 0.0 as the crystal class is identical to the Laue symmetry. (b) For whole-sphere data for a crystal in the space group P1, _reflns.Friedel_coverage is equal to 1.0, as no reflection h k l is equivalent to -h -k -l in the crystal class and all Friedel pairs {h k l; -h -k -l} have been measured. (c) For whole-sphere data in space group Pmm2, the value will be < 1.0 because although reflections h k l and -h -k -l are not equivalent when h k l indices are non-zero, they are when l=0. (d) For a crystal in the group Pmm2 measurements of the two inequivalent octants h >= 0, k >=0, l lead to the same value as in (c), whereas measurements of the two equivalent octants h >= 0, k, l >= 0 will lead to a zero value for _reflns.Friedel_coverage. ; _name.category_id reflns _name.object_id Friedel_coverage _type.purpose Number _type.source Recorded _type.container Single _type.contents Real _enumeration.range 0.0:1.0 _units.code none save_ save_reflns.friedel_fraction_full _definition.id '_reflns.Friedel_fraction_full' _alias.definition_id '_reflns_Friedel_fraction_full' _definition.update 2013-01-20 _description.text ; The ratio of Friedel pairs measured to _diffrn_reflns.theta_full to the number theoretically possible (ignoring reflections in centric projections and systematic absences throughout). In contrast to _reflns.Friedel_coverage this can take values in the full range 0 to 1 for any non-centrosymmetric space group, and so one can see at a glance how completely the Friedel pairs have been measured. For centrosymmetric space groups the value would be given as not-applicable '.' ; _name.category_id reflns _name.object_id Friedel_fraction_full _type.purpose Number _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0:1.0 _units.code none save_ save_reflns.friedel_fraction_max _definition.id '_reflns.Friedel_fraction_max' _alias.definition_id '_reflns_Friedel_fraction_max' _definition.update 2013-01-20 _description.text ; The ratio of Friedel pairs measured to _diffrn_reflns.theta_max to the number theoretically possible (ignoring reflections in centric projections and systematic absences throughout). In contrast to _reflns.Friedel_coverage this can take values in the full range 0 to 1 for any non-centrosymmetric space group, and so one can see at a glance how completely the Friedel pairs have been measured. For centrosymmetric space groups the value would be given as not-applicable '.' ; _name.category_id reflns _name.object_id Friedel_fraction_max _type.purpose Number _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0:1.0 _units.code none save_ save_reflns.limit_h_max _definition.id '_reflns.limit_h_max' _alias.definition_id '_reflns_limit_h_max' _name.category_id reflns _name.object_id limit_h_max _import.get [{'file':templ_attr.cif 'save':miller_index}] save_ save_reflns.limit_h_min _definition.id '_reflns.limit_h_min' _alias.definition_id '_reflns_limit_h_min' _name.category_id reflns _name.object_id limit_h_min _import.get [{'file':templ_attr.cif 'save':miller_index}] save_ save_reflns.limit_k_max _definition.id '_reflns.limit_k_max' _alias.definition_id '_reflns_limit_k_max' _name.category_id reflns _name.object_id limit_k_max _import.get [{'file':templ_attr.cif 'save':miller_index}] save_ save_reflns.limit_k_min _definition.id '_reflns.limit_k_min' _alias.definition_id '_reflns_limit_k_min' _name.category_id reflns _name.object_id limit_k_min _import.get [{'file':templ_attr.cif 'save':miller_index}] save_ save_reflns.limit_l_max _definition.id '_reflns.limit_l_max' _alias.definition_id '_reflns_limit_l_max' _name.category_id reflns _name.object_id limit_l_max _import.get [{'file':templ_attr.cif 'save':miller_index}] save_ save_reflns.limit_l_min _definition.id '_reflns.limit_l_min' _alias.definition_id '_reflns_limit_l_min' _name.category_id reflns _name.object_id limit_l_min _import.get [{'file':templ_attr.cif 'save':miller_index}] save_ save_reflns.limit_max _definition.id '_reflns.limit_max' _definition.update 2013-01-15 _description.text ; Maximum Miller indices of refined diffraction reflections. ; _name.category_id reflns _name.object_id limit_max _type.purpose Number _type.source Assigned _type.container Matrix _type.dimension '[3]' _type.contents Real _units.code none _method.purpose Evaluation _method.expression ; With t as reflns _reflns.limit_max = [t.limit_h_max,t.limit_k_max,t.limit_l_max] ; save_ save_reflns.limit_min _definition.id '_reflns.limit_min' _definition.update 2013-01-15 _description.text ; Minimum Miller indices of refined diffraction reflections. ; _name.category_id reflns _name.object_id limit_min _type.purpose Number _type.source Assigned _type.container Matrix _type.dimension '[3]' _type.contents Integer _units.code none _method.purpose Evaluation _method.expression ; With t as reflns _reflns.limit_min = [t.limit_h_min,t.limit_k_min,t.limit_l_min] ; save_ save_reflns.number_gt _definition.id '_reflns.number_gt' loop_ _alias.definition_id _alias.deprecation_date '_reflns_number_gt' . '_reflns_number_observed' 1999-03-24 '_reflns.number_obs' . _definition.update 2024-02-14 _description.text ; Count of reflections in the REFLN set (not the DIFFRN_REFLN set) which are significantly intense (see _reflns.threshold_expression). It may include Friedel equivalent reflections (i.e. those which are equivalent under the Laue symmetry but inequivalent under the crystal class), depending on the nature of the structure and the procedures used. ; _name.category_id reflns _name.object_id number_gt _type.purpose Number _type.source Recorded _type.container Single _type.contents Integer _enumeration.range 0: _units.code none save_ save_reflns.number_total _definition.id '_reflns.number_total' loop_ _alias.definition_id '_reflns_number_total' '_reflns_number_all' '_reflns.number_all' _definition.update 2023-01-13 _description.text ; Number of reflections in the REFLN set (not the DIFFRN_REFLN set). It may include Friedel equivalent reflections (i.e. those which are equivalent under the Laue symmetry but inequivalent under the crystal class), depending on the nature of the structure and the procedures used. ; _name.category_id reflns _name.object_id number_total _type.purpose Number _type.source Recorded _type.container Single _type.contents Integer _enumeration.range 0: _units.code none save_ save_reflns.special_details _definition.id '_reflns.special_details' loop_ _alias.definition_id '_reflns_special_details' '_reflns.details' _definition.update 2012-11-26 _description.text ; Description of the properties of the REFLN reflection list that is not given in other data items. Should include details about the averaging of symmetry-equivalent reflections including Friedel pairs. ; _name.category_id reflns _name.object_id special_details _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text save_ save_reflns.threshold_expression _definition.id '_reflns.threshold_expression' loop_ _alias.definition_id _alias.deprecation_date '_reflns_threshold_expression' . '_reflns_observed_criterion' 1999-03-24 '_reflns.observed_criterion' . _definition.update 2024-02-14 _description.text ; Description of the criterion used to classify a reflection as having a "significant intensity". This criterion is usually expressed in terms of a u(I) or u(F) threshold. "u" is the standard uncertainty. ; _name.category_id reflns _name.object_id threshold_expression _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text _description_example.case I>2u(I) save_ save_REFLNS_CLASS _definition.id REFLNS_CLASS _definition.scope Category _definition.class Loop _definition.update 2021-06-29 _description.text ; The CATEGORY of data items which specify the properties of reflections in specific classes of reflections. ; _name.category_id REFLNS _name.object_id REFLNS_CLASS _category_key.name '_reflns_class.code' save_ save_reflns_class.code _definition.id '_reflns_class.code' _alias.definition_id '_reflns_class_code' _definition.update 2021-10-27 _description.text ; Code identifying a reflection class. ; _name.category_id reflns_class _name.object_id code _type.purpose Encode _type.source Assigned _type.container Single _type.contents Word _description_example.case c1 save_ save_reflns_class.d_res_high _definition.id '_reflns_class.d_res_high' _alias.definition_id '_reflns_class_d_res_high' _definition.update 2021-03-03 _description.text ; Highest resolution for the reflections in this class. This corresponds to the smallest interplanar d value. ; _name.category_id reflns_class _name.object_id d_res_high _type.purpose Number _type.source Assigned _type.container Single _type.contents Real _enumeration.range 0.0: _units.code angstroms save_ save_reflns_class.d_res_low _definition.id '_reflns_class.d_res_low' _alias.definition_id '_reflns_class_d_res_low' _definition.update 2021-03-03 _description.text ; Lowest resolution for the reflections in this class. This corresponds to the largest interplanar d value. ; _name.category_id reflns_class _name.object_id d_res_low _type.purpose Number _type.source Assigned _type.container Single _type.contents Real _enumeration.range 0.0: _units.code angstroms save_ save_reflns_class.description _definition.id '_reflns_class.description' _alias.definition_id '_reflns_class_description' _definition.update 2012-11-26 _description.text ; Description of a reflection class. ; _name.category_id reflns_class _name.object_id description _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text _description_example.case 'H0L0 common projection reflections' save_ save_reflns_class.number_gt _definition.id '_reflns_class.number_gt' loop_ _alias.definition_id '_reflns_class_number_observed' '_reflns_class_number_gt' _definition.update 2023-01-13 _description.text ; Count of reflections in this REFLN class (not the DIFFRN_REFLN set) which are significantly intense (see _reflns.threshold_expression). It may include Friedel equivalent reflections (i.e. those which are equivalent under the Laue symmetry but inequivalent under the crystal class), depending on the nature of the structure and the procedures used. ; _name.category_id reflns_class _name.object_id number_gt _type.purpose Number _type.source Recorded _type.container Single _type.contents Integer _enumeration.range 0: _units.code none save_ save_reflns_class.number_total _definition.id '_reflns_class.number_total' _alias.definition_id '_reflns_class_number_total' _definition.update 2023-01-13 _description.text ; Count of reflections in this REFLN class (not the DIFFRN_REFLN set). It may include Friedel equivalent reflections (those which are equivalent under the Laue symmetry but inequivalent under the crystal class), depending on the nature of the structure and the procedures used. ; _name.category_id reflns_class _name.object_id number_total _type.purpose Number _type.source Recorded _type.container Single _type.contents Integer _enumeration.range 0: _units.code none save_ save_reflns_class.r_factor_all _definition.id '_reflns_class.R_factor_all' _alias.definition_id '_reflns_class_R_factor_all' _definition.update 2012-11-26 _description.text ; Residual factor for reflections in this class used in refinement. sum | F(meas) - F(calc) | R(F all) = ------------------------ sum | F(meas) | F(meas) = the measured structure-factor amplitudes F(calc) = the calculated structure-factor amplitudes and the sum is taken over the specified reflections ; _name.category_id reflns_class _name.object_id R_factor_all _type.purpose Number _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0: _units.code none save_ save_reflns_class.r_factor_gt _definition.id '_reflns_class.R_factor_gt' loop_ _alias.definition_id '_reflns_class_R_factor_gt' '_reflns_class_R_factor_observed' _definition.update 2012-11-26 _description.text ; Residual factor for the reflections in this class judged significantly intense (i.e. greater than required by the _reflns.threshold_expression) and included in the refinement. sum | F(meas_gt) - F(calc) | R(F gt) = -------------------------------- sum | F(meas_gt) | F(meas) = the measured structure-factor amplitudes F(calc) = the calculated structure-factor amplitudes and the sum is taken over the specified reflections ; _name.category_id reflns_class _name.object_id R_factor_gt _type.purpose Number _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0: _units.code none save_ save_reflns_class.r_fsqd_factor _definition.id '_reflns_class.R_Fsqd_factor' _alias.definition_id '_reflns_class_R_Fsqd_factor' _definition.update 2012-11-26 _description.text ; Residual factor R(F^2^) for reflections in this class judged significantly intense (i.e. greater than required by the _reflns.threshold_expression) and included in the refinement. sum | F(meas_gt)^2^ - F(calc)^2^ | R(Fsqd gt) = ------------------------------------ sum F(meas_gt)^2^ F(meas_gt)^2^ = square of the 'observed' structure-factor F(calc )^2^ = square of the calculated structure-factor and the sum is taken over the specified reflections ; _name.category_id reflns_class _name.object_id R_Fsqd_factor _type.purpose Number _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0: _units.code none save_ save_reflns_class.r_i_factor _definition.id '_reflns_class.R_I_factor' _alias.definition_id '_reflns_class_R_I_factor' _definition.update 2012-11-26 _description.text ; Residual factor R(I) for reflections in this class judged significantly intense (i.e. greater than required by the _reflns.threshold_expression) and included in the refinement. sum | I(meas_gt) - I(calc) | R(I gt) = ---------------------------- sum | I(meas_gt) | I(meas_gt) = the net 'observed' intensity I(calc ) = the net calculated intensity and the sum is taken over the specified reflections ; _name.category_id reflns_class _name.object_id R_I_factor _type.purpose Number _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0: _units.code none save_ save_reflns_class.wr_factor_all _definition.id '_reflns_class.wR_factor_all' _alias.definition_id '_reflns_class_wR_factor_all' _definition.update 2012-11-26 _description.text ; For each reflection class, the weighted residual factors for all reflections included in the refinement. The reflections also satisfy the resolution limits established by _reflns_class.d_res_high and _reflns_class.d_res_low. ( sum w [ Y(meas) - Y(calc) ]^2^ )^1/2^ wR = ( ------------------------------- ) ( sum w Y(meas)^2^ ) Y(meas) = the measured amplitudes specified by _refine_ls.structure_factor_coef Y(calc) = the calculated amplitudes specified by _refine_ls.structure_factor_coef w = the least-squares weights and the sum is taken over the reflections of this class. ; _name.category_id reflns_class _name.object_id wR_factor_all _type.purpose Number _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0: _units.code none save_ save_REFLNS_SCALE _definition.id REFLNS_SCALE _definition.scope Category _definition.class Loop _definition.update 2021-06-29 _description.text ; The CATEGORY of data items which specify the scales needed to place measured structure factor coefficients on the same absolute scale. ; _name.category_id REFLNS _name.object_id REFLNS_SCALE _category_key.name '_reflns_scale.group_code' save_ save_reflns_scale.group_code _definition.id '_reflns_scale.group_code' _alias.definition_id '_reflns_scale_group_code' _definition.update 2021-11-04 _description.text ; Code identifying a reflection scale group. These names need not correspond to _diffrn_scale_group.code names. ; _name.category_id reflns_scale _name.object_id group_code _type.purpose Encode _type.source Assigned _type.container Single _type.contents Word save_ save_reflns_scale.meas_f _definition.id '_reflns_scale.meas_F' _alias.definition_id '_reflns_scale_meas_F' _definition.update 2012-11-26 _description.text ; Structure factor scale for this scale group. ; _name.category_id reflns_scale _name.object_id meas_F _type.purpose Measurand _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0: _units.code none save_ save_reflns_scale.meas_f_su _definition.id '_reflns_scale.meas_F_su' _definition.update 2023-07-01 _description.text ; Standard uncertainty of _reflns_scale.meas_F. ; _name.category_id reflns_scale _name.object_id meas_F_su _name.linked_item_id '_reflns_scale.meas_F' _units.code none _import.get [{'file':templ_attr.cif 'save':general_su}] save_ save_reflns_scale.meas_f_squared _definition.id '_reflns_scale.meas_F_squared' _alias.definition_id '_reflns_scale_meas_F_squared' _definition.update 2012-11-26 _description.text ; Structure factor squared scale for this scale group. ; _name.category_id reflns_scale _name.object_id meas_F_squared _type.purpose Measurand _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0: _units.code none save_ save_reflns_scale.meas_f_squared_su _definition.id '_reflns_scale.meas_F_squared_su' _definition.update 2023-07-01 _description.text ; Standard uncertainty of _reflns_scale.meas_F_squared. ; _name.category_id reflns_scale _name.object_id meas_F_squared_su _name.linked_item_id '_reflns_scale.meas_F_squared' _units.code none _import.get [{'file':templ_attr.cif 'save':general_su}] save_ save_reflns_scale.meas_intensity _definition.id '_reflns_scale.meas_intensity' _alias.definition_id '_reflns_scale_meas_intensity' _definition.update 2012-11-26 _description.text ; Net intensity scale for this scale group. ; _name.category_id reflns_scale _name.object_id meas_intensity _type.purpose Measurand _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0: _units.code none save_ save_reflns_scale.meas_intensity_su _definition.id '_reflns_scale.meas_intensity_su' _definition.update 2023-07-01 _description.text ; Standard uncertainty of _reflns_scale.meas_intensity. ; _name.category_id reflns_scale _name.object_id meas_intensity_su _name.linked_item_id '_reflns_scale.meas_intensity' _units.code none _import.get [{'file':templ_attr.cif 'save':general_su}] save_ save_REFLNS_SHELL _definition.id REFLNS_SHELL _definition.scope Category _definition.class Loop _definition.update 2021-06-29 _description.text ; The CATEGORY of data items which specify the information about reflections divided into shells bounded by d resolution limits. ; _name.category_id REFLNS _name.object_id REFLNS_SHELL loop_ _category_key.name '_reflns_shell.d_res_low' '_reflns_shell.d_res_high' save_ save_reflns_shell.d_res_high _definition.id '_reflns_shell.d_res_high' _alias.definition_id '_reflns_shell_d_res_high' _definition.update 2021-03-03 _description.text ; Highest resolution for the reflections in this shell. This corresponds to the smallest interplanar d value. ; _name.category_id reflns_shell _name.object_id d_res_high _type.purpose Number _type.source Assigned _type.container Single _type.contents Real _enumeration.range 0.0: _units.code angstroms save_ save_reflns_shell.d_res_limits _definition.id '_reflns_shell.d_res_limits' _definition.update 2012-11-26 _description.text ; Resolution for the reflections in this shell stored as the list of lowest and highest values. This is the category key. ; _name.category_id reflns_shell _name.object_id d_res_limits _type.purpose Number _type.source Derived _type.container List _type.dimension '[2]' _type.contents Real _units.code angstroms _method.purpose Evaluation _method.expression ; With s as reflns_shell _reflns_shell.d_res_limits = [ s.d_res_low, s.d_res_high ] ; save_ save_reflns_shell.d_res_low _definition.id '_reflns_shell.d_res_low' _alias.definition_id '_reflns_shell_d_res_low' _definition.update 2021-03-03 _description.text ; Lowest resolution for the reflections in this shell. This corresponds to the largest interplanar d value. ; _name.category_id reflns_shell _name.object_id d_res_low _type.purpose Number _type.source Assigned _type.container Single _type.contents Real _enumeration.range 0.0: _units.code angstroms save_ save_reflns_shell.meani_over_sui_all _definition.id '_reflns_shell.meanI_over_suI_all' loop_ _alias.definition_id _alias.deprecation_date '_reflns_shell_meanI_over_uI_all' . '_reflns_shell_meanI_over_sigI_all' 1999-03-24 '_reflns_shell.meanI_over_sigI_all' . '_reflns_shell.meanI_over_uI_all' . _definition.update 2024-02-14 _description.text ; Ratio of the mean intensity in a shell to the mean standard uncertainty of the intensities in the shell. ; _name.category_id reflns_shell _name.object_id meanI_over_suI_all _type.purpose Number _type.source Recorded _type.container Single _type.contents Real _enumeration.range 0.0: _units.code none save_ save_reflns_shell.meani_over_sui_gt _definition.id '_reflns_shell.meanI_over_suI_gt' loop_ _alias.definition_id _alias.deprecation_date '_reflns_shell_meanI_over_sigI_obs' 1999-03-24 '_reflns_shell.meanI_over_sigI_obs' . '_reflns_shell.meanI_over_sigI_gt' . '_reflns_shell_meanI_over_sigI_gt' 1999-03-24 '_reflns_shell.meanI_over_uI_gt' . '_reflns_shell_meanI_over_uI_gt' . _definition.update 2024-02-14 _description.text ; Ratio of the mean intensity of significantly intense reflections (see _reflns.threshold_expression) in this shell to the mean standard uncertainty of the intensities in the shell. ; _name.category_id reflns_shell _name.object_id meanI_over_suI_gt _type.purpose Number _type.source Recorded _type.container Single _type.contents Real _enumeration.range 0.0: _units.code none save_ save_reflns_shell.number_measured_all _definition.id '_reflns_shell.number_measured_all' _alias.definition_id '_reflns_shell_number_measured_all' _definition.update 2021-03-01 _description.text ; Total count of reflections measured for this resolution shell. ; _name.category_id reflns_shell _name.object_id number_measured_all _type.purpose Number _type.source Recorded _type.container Single _type.contents Integer _enumeration.range 0: _units.code none save_ save_reflns_shell.number_measured_gt _definition.id '_reflns_shell.number_measured_gt' loop_ _alias.definition_id _alias.deprecation_date '_reflns_shell_number_measured_obs' 1999-03-24 '_reflns_shell.number_measured_obs' . '_reflns_shell_number_measured_gt' . _definition.update 2024-02-14 _description.text ; Number of reflections measured for this resolution shell which are significantly intense (see _reflns.threshold_expression). ; _name.category_id reflns_shell _name.object_id number_measured_gt _type.purpose Number _type.source Recorded _type.container Single _type.contents Integer _enumeration.range 0: _units.code none save_ save_reflns_shell.number_possible _definition.id '_reflns_shell.number_possible' loop_ _alias.definition_id '_reflns_shell_number_possible' '_reflns_shell.number_possible_all' _definition.update 2021-03-01 _description.text ; Count of symmetry-unique reflections possible in this reflection shell. ; _name.category_id reflns_shell _name.object_id number_possible _type.purpose Number _type.source Recorded _type.container Single _type.contents Integer _enumeration.range 0: _units.code none save_ save_reflns_shell.number_unique_all _definition.id '_reflns_shell.number_unique_all' _alias.definition_id '_reflns_shell_number_unique_all' _definition.update 2021-03-01 _description.text ; Count of symmetry-unique reflections present in this reflection shell. ; _name.category_id reflns_shell _name.object_id number_unique_all _type.purpose Number _type.source Recorded _type.container Single _type.contents Integer _enumeration.range 0: _units.code none save_ save_reflns_shell.number_unique_gt _definition.id '_reflns_shell.number_unique_gt' loop_ _alias.definition_id _alias.deprecation_date '_reflns_shell_number_unique_gt' . '_reflns_shell_number_unique_obs' 1999-03-24 '_reflns_shell.number_unique_obs' . _definition.update 2024-02-14 _description.text ; Number of symmetry-unique reflections present in this reflection shell which are significantly intense (see _reflns.threshold_expression). ; _name.category_id reflns_shell _name.object_id number_unique_gt _type.purpose Number _type.source Recorded _type.container Single _type.contents Integer _enumeration.range 0: _units.code none save_ save_reflns_shell.percent_possible_all _definition.id '_reflns_shell.percent_possible_all' _alias.definition_id '_reflns_shell_percent_possible_all' _definition.update 2012-11-26 _description.text ; Percentage of reflections present in this shell over that possible. ; _name.category_id reflns_shell _name.object_id percent_possible_all _type.purpose Number _type.source Recorded _type.container Single _type.contents Real _enumeration.range 0.0:100.0 _units.code none save_ save_reflns_shell.percent_possible_gt _definition.id '_reflns_shell.percent_possible_gt' loop_ _alias.definition_id _alias.deprecation_date '_reflns_shell_percent_possible_gt' . '_reflns_shell_percent_possible_obs' 1999-03-24 '_reflns_shell.percent_possible_obs' . _definition.update 2024-02-14 _description.text ; Percentage of reflections present in this shell which are significantly intense (see _reflns.threshold_expression), over that possible. ; _name.category_id reflns_shell _name.object_id percent_possible_gt _type.purpose Number _type.source Recorded _type.container Single _type.contents Real _enumeration.range 0.0:100.0 _units.code none save_ save_reflns_shell.rmerge_f_all _definition.id '_reflns_shell.Rmerge_F_all' _alias.definition_id '_reflns_shell_Rmerge_F_all' _definition.update 2012-11-26 _description.text ; Rmerge(F) for all reflections in a given shell. sum~i~ ( sum~j~ | F~j~ - | ) Rmerge(F) = -------------------------------- sum~i~ ( sum~j~ ) F~j~ = the amplitude of the jth observation of reflection i = 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. ; _name.category_id reflns_shell _name.object_id Rmerge_F_all _type.purpose Number _type.source Recorded _type.container Single _type.contents Real _enumeration.range 0.0: _units.code none save_ save_reflns_shell.rmerge_f_gt _definition.id '_reflns_shell.Rmerge_F_gt' loop_ _alias.definition_id _alias.deprecation_date '_reflns_shell_Rmerge_F_obs' 1999-03-24 '_reflns_shell.Rmerge_F_obs' . '_reflns_shell_Rmerge_F_gt' . _definition.update 2024-02-14 _description.text ; Rmerge(F) for reflections in a shell which are significantly intense (see _reflns.threshold_expression). The residual merge expression is shown in the _reflns_shell.Rmerge_F_all definition. ; _name.category_id reflns_shell _name.object_id Rmerge_F_gt _type.purpose Number _type.source Recorded _type.container Single _type.contents Real _enumeration.range 0.0: _units.code none save_ save_reflns_shell.rmerge_i_all _definition.id '_reflns_shell.Rmerge_I_all' _alias.definition_id '_reflns_shell_Rmerge_I_all' _definition.update 2012-11-26 _description.text ; Rmerge(I) for all reflections in a given shell. sum~i~ ( sum~j~ | I~j~ - | ) Rmerge(I) = -------------------------------- sum~i~ ( sum~j~ ) I~j~ = the intensity of the jth observation of reflection i = the mean of the intensities of all observations of reflection i sum~i~ is taken over all reflections sum~j~ is taken over all observations of each reflection. ; _name.category_id reflns_shell _name.object_id Rmerge_I_all _type.purpose Number _type.source Recorded _type.container Single _type.contents Real _enumeration.range 0.0: _units.code none save_ save_reflns_shell.rmerge_i_gt _definition.id '_reflns_shell.Rmerge_I_gt' loop_ _alias.definition_id _alias.deprecation_date '_reflns_shell_Rmerge_I_obs' 1999-03-24 '_reflns_shell.Rmerge_I_obs' . '_reflns_shell_Rmerge_I_gt' . _definition.update 2024-02-14 _description.text ; Rmerge(I) for reflections in a shell which are significantly intense (see _reflns.threshold_expression). The residual merge expression is shown in the _reflns_shell.Rmerge_I_all definition. ; _name.category_id reflns_shell _name.object_id Rmerge_I_gt _type.purpose Number _type.source Recorded _type.container Single _type.contents Real _enumeration.range 0.0: _units.code none save_ save_EXPTL _definition.id EXPTL _definition.scope Category _definition.class Set _definition.update 2024-05-15 _description.text ; The CATEGORY of data items used to specify the experimental work prior to diffraction measurements. These include crystallization crystal measurements and absorption-correction techniques used. ; _name.category_id CIF_CORE_HEAD _name.object_id EXPTL save_ save_exptl.crystals_number _definition.id '_exptl.crystals_number' _alias.definition_id '_exptl_crystals_number' _definition.update 2021-03-01 _description.text ; Total number of crystals used in the measurement of intensities. ; _name.category_id exptl _name.object_id crystals_number _type.purpose Number _type.source Recorded _type.container Single _type.contents Integer _enumeration.range 1: _units.code none save_ save_exptl.method _definition.id '_exptl.method' _definition.update 2014-06-12 _description.text ; The method used in the experiment. ; _name.category_id exptl _name.object_id method _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text loop_ _description_example.case 'single-crystal x-ray diffraction' 'single-crystal neutron diffraction' 'single-crystal electron diffraction' 'fiber x-ray diffraction' 'fiber neutron diffraction' 'fiber electron diffraction' 'single-crystal joint x-ray and neutron diffraction' 'single-crystal joint x-ray and electron diffraction' 'solution nmr' 'solid-state nmr' 'theoretical model' 'other' save_ save_exptl.method_details _definition.id '_exptl.method_details' _definition.update 2014-06-12 _description.text ; A description of special aspects of the experimental method. ; _name.category_id exptl _name.object_id method_details _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text loop_ _description_example.case '29 structures' 'minimized average structure' save_ save_exptl.special_details _definition.id '_exptl.special_details' loop_ _alias.definition_id '_exptl_special_details' '_exptl.details' _definition.update 2012-11-22 _description.text ; Details of the experiment prior to intensity measurement. See also _exptl_crystal.preparation ; _name.category_id exptl _name.object_id special_details _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text save_ save_exptl.transmission_factor_max _definition.id '_exptl.transmission_factor_max' _alias.definition_id '_exptl_transmission_factor_max' _definition.update 2013-04-11 _description.text ; The calculated maximum value of the transmission factor for the specimen. Its value does not include the effects of absorption in the specimen mount. The presence of this item does not imply that the structure factors have been corrected for absorption. For the applied correction see _exptl_absorpt.correction_T_max. ; _name.category_id exptl _name.object_id transmission_factor_max _type.purpose Measurand _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0:1.0 _units.code none save_ save_exptl.transmission_factor_max_su _definition.id '_exptl.transmission_factor_max_su' _definition.update 2023-07-01 _description.text ; Standard uncertainty of _exptl.transmission_factor_max. ; _name.category_id exptl _name.object_id transmission_factor_max_su _name.linked_item_id '_exptl.transmission_factor_max' _units.code none _import.get [{'file':templ_attr.cif 'save':general_su}] save_ save_exptl.transmission_factor_min _definition.id '_exptl.transmission_factor_min' _alias.definition_id '_exptl_transmission_factor_min' _definition.update 2013-04-11 _description.text ; The calculated minimum value of the transmission factor for the specimen. Its value does not include the effects of absorption in the specimen mount. The presence of this item does not imply that the structure factors have been corrected for absorption. For the applied correction see _exptl_absorpt.correction_T_min. ; _name.category_id exptl _name.object_id transmission_factor_min _type.purpose Measurand _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0:1.0 _units.code none save_ save_exptl.transmission_factor_min_su _definition.id '_exptl.transmission_factor_min_su' _definition.update 2023-07-01 _description.text ; Standard uncertainty of _exptl.transmission_factor_min. ; _name.category_id exptl _name.object_id transmission_factor_min_su _name.linked_item_id '_exptl.transmission_factor_min' _units.code none _import.get [{'file':templ_attr.cif 'save':general_su}] save_ save_CHEMICAL _definition.id CHEMICAL _definition.scope Category _definition.class Set _definition.update 2012-11-22 _description.text ; The CATEGORY of data items which describe the composition and chemical properties of the compound under study. The formula data items must be consistent with the density, unit-cell and Z values. ; _name.category_id EXPTL _name.object_id CHEMICAL save_ save_chemical.absolute_configuration _definition.id '_chemical.absolute_configuration' _alias.definition_id '_chemical_absolute_configuration' _definition.update 2023-02-02 _description.text ; Necessary conditions for this assignment are given by Flack, H. D. & Bernardinelli, G. (1999). Acta Cryst. A55, 908-915. https://doi.org/10.1107/S0108767399004262 https://www.iucr.org/paper?sh0129 Flack, H. D. & Bernardinelli, G. (2000). J. Appl. Cryst. 33, 1143-1148. https://doi.org/10.1107/S0021889800007184 https://www.iucr.org/paper?ks0021 ; _name.category_id chemical _name.object_id absolute_configuration _type.purpose State _type.source Assigned _type.container Single _type.contents Text loop_ _enumeration_set.state _enumeration_set.detail rm ; 'reference molecule' Absolute configuration established by the structure determination of a compound containing a chiral reference molecule of known absolute configuration. ; ad ; 'anomalous dispersion' Absolute configuration established by a-d effects in diffraction measurements on the crystal. ; rmad ; 'rm + ad' Absolute configuration established by the structure determination of a compound containing a chiral reference molecule of known absolute configuration and confirmed by a-d effects in diffraction measurements on the crystal. ; syn ; 'synthetic' Absolute configuration has not been established by anomalous-dispersion effects in diffraction measurements on the crystal. The enantiomer has been assigned by reference to an unchanging chiral centre in the synthetic procedure. ; unk ; 'unknown' No firm chemical or a-d evidence for an assignment is available. An arbitrary choice of enantiomer has been made. ; . ; Inapplicable. ; save_ save_chemical.compound_source _definition.id '_chemical.compound_source' _alias.definition_id '_chemical_compound_source' _definition.update 2023-01-13 _description.text ; Description of the source of the compound under study, or of the parent molecule if a simple derivative is studied. This includes the place of discovery for minerals or the actual source of a natural product. ; _name.category_id chemical _name.object_id compound_source _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text save_ save_chemical.enantioexcess_bulk _definition.id '_chemical.enantioexcess_bulk' _alias.definition_id '_chemical_enantioexcess_bulk' _definition.update 2023-02-02 _description.text ; The enantioexcess of the bulk material from which the crystals were grown. A value of 0.0 indicates the racemate. A value of 1.0 indicates that the compound is enantiomerically pure. Enantioexcess is defined in the IUPAC Recommendations (Moss et al., 1996). The composition of the crystal and bulk must be the same. Ref: Moss G. P. et al. (1996). Basic Terminology of Stereochemistry. Pure Appl. Chem., 68, 2193-2222. https://doi.org/10.1351/pac199668122193 https://iupac.qmul.ac.uk/stereo/ ; _name.category_id chemical _name.object_id enantioexcess_bulk _type.purpose Measurand _type.source Recorded _type.container Single _type.contents Real _enumeration.range 0.0:1.0 _units.code none save_ save_chemical.enantioexcess_bulk_su _definition.id '_chemical.enantioexcess_bulk_su' _definition.update 2023-07-01 _description.text ; Standard uncertainty of _chemical.enantioexcess_bulk. ; _name.category_id chemical _name.object_id enantioexcess_bulk_su _name.linked_item_id '_chemical.enantioexcess_bulk' _units.code none _import.get [{'file':templ_attr.cif 'save':general_su}] save_ save_chemical.enantioexcess_bulk_technique _definition.id '_chemical.enantioexcess_bulk_technique' _alias.definition_id '_chemical_enantioexcess_bulk_technique' _definition.update 2013-01-18 _description.text ; Technique used to determine the enantioexcess of the bulk compound. ; _name.category_id chemical _name.object_id enantioexcess_bulk_technique _type.purpose State _type.source Assigned _type.container Single _type.contents Text loop_ _enumeration_set.state _enumeration_set.detail OA ; Enantioexcess determined by measurement of the specific rotation of the optical activity of the bulk compound in solution. ; CD ; Enantioexcess determined by measurement of the visible/near UV circular dichroism spectrum of the bulk compound in solution. ; EC ; Enantioexcess determined by enantioselective chromatography of the bulk compound in solution. ; other ; Enantioexcess determined by a technique not in this list. ; save_ save_chemical.enantioexcess_crystal _definition.id '_chemical.enantioexcess_crystal' _alias.definition_id '_chemical_enantioexcess_crystal' _definition.update 2023-02-02 _description.text ; The enantioexcess of the crystal used for the diffraction study. A value of 0.0 indicates the racemate. A value of 1.0 indicates that the crystal is enantiomerically pure. Enantioexcess is defined in the IUPAC Recommendations (Moss et al., 1996). Ref: Moss G. P. et al. (1996). Basic Terminology of Stereochemistry. Pure Appl. Chem., 68, 2193-2222. https://doi.org/10.1351/pac199668122193 https://iupac.qmul.ac.uk/stereo/ ; _name.category_id chemical _name.object_id enantioexcess_crystal _type.purpose Measurand _type.source Recorded _type.container Single _type.contents Real _enumeration.range 0.0:1.0 _units.code none save_ save_chemical.enantioexcess_crystal_su _definition.id '_chemical.enantioexcess_crystal_su' _definition.update 2023-07-01 _description.text ; Standard uncertainty of _chemical.enantioexcess_crystal. ; _name.category_id chemical _name.object_id enantioexcess_crystal_su _name.linked_item_id '_chemical.enantioexcess_crystal' _units.code none _import.get [{'file':templ_attr.cif 'save':general_su}] save_ save_chemical.enantioexcess_crystal_technique _definition.id '_chemical.enantioexcess_crystal_technique' _alias.definition_id '_chemical_enantioexcess_crystal_technique' _definition.update 2013-01-18 _description.text ; Technique used to determine the enantioexcess of the crystal. ; _name.category_id chemical _name.object_id enantioexcess_crystal_technique _type.purpose State _type.source Assigned _type.container Single _type.contents Text loop_ _enumeration_set.state _enumeration_set.detail CD ; Enantioexcess determined by measurement of the visible/near UV circular dichroism spectrum of the crystal taken into solution. ; EC ; Enantioexcess determined by enantioselective chromatography of the crystal taken into solution. ; other ; Enantioexcess determined by a technique not in this list. ; save_ save_chemical.identifier_inchi _definition.id '_chemical.identifier_InChI' _alias.definition_id '_chemical_identifier_InChI' _definition.update 2023-09-12 _description.text ; The IUPAC International Chemical Identifier (InChI) is a textual identifier for chemical substances, designed to provide a standard and human-readable way to encode molecular information and to facilitate the search for such information in databases and on the web. Ref: McNaught, A. (2006). Chem. Int. (IUPAC), 28 (6), 12-14. https://doi.org/10.1515/ci.2006.28.6.12 https://www.iupac.org/inchi/ ; _name.category_id chemical _name.object_id identifier_InChI _type.purpose Encode _type.source Assigned _type.container Single _type.contents Word _description_example.case InChI=1/C10H8/c1-2-6-10-8-4-3-7-9(10)5-1/h1-8H _description_example.detail naphthalene save_ save_chemical.identifier_inchi_key _definition.id '_chemical.identifier_InChI_key' _alias.definition_id '_chemical_identifier_InChI_key' _definition.update 2023-09-12 _description.text ; The InChIKey is a compact hashed version of the full InChI (IUPAC International Chemical Identifier), designed to allow for easy web searches of chemical compounds. See https://www.iupac.org/inchi/ ; _name.category_id chemical _name.object_id identifier_InChI_key _type.purpose Encode _type.source Assigned _type.container Single _type.contents Word _description_example.case OROGSEYTTFOCAN-DNJOTXNNSA-N _description_example.detail codeine save_ save_chemical.identifier_inchi_version _definition.id '_chemical.identifier_InChI_version' _alias.definition_id '_chemical_identifier_InChI_version' _definition.update 2021-09-24 _description.text ; Version number of the InChI standard to which the associated chemical identifier string applies. ; _name.category_id chemical _name.object_id identifier_InChI_version _type.purpose Encode _type.source Assigned _type.container Single _type.contents Code _description_example.case 1.03 save_ save_chemical.melting_point _definition.id '_chemical.melting_point' _alias.definition_id '_chemical_melting_point' _definition.update 2012-11-22 _description.text ; The temperature at which a crystalline solid changes to a liquid. ; _name.category_id chemical _name.object_id melting_point _type.purpose Measurand _type.source Recorded _type.container Single _type.contents Real _enumeration.range 0.0: _units.code kelvins save_ save_chemical.melting_point_su _definition.id '_chemical.melting_point_su' _definition.update 2023-07-01 _description.text ; Standard uncertainty of _chemical.melting_point. ; _name.category_id chemical _name.object_id melting_point_su _name.linked_item_id '_chemical.melting_point' _units.code kelvins _import.get [{'file':templ_attr.cif 'save':general_su}] save_ save_chemical.melting_point_gt _definition.id '_chemical.melting_point_gt' _alias.definition_id '_chemical_melting_point_gt' _definition.update 2012-12-11 _description.text ; A temperature above which the melting point lies. _chemical.melting_point should be used in preference where possible. ; _name.category_id chemical _name.object_id melting_point_gt _type.purpose Number _type.source Recorded _type.container Single _type.contents Real _enumeration.range 0.0: _units.code kelvins save_ save_chemical.melting_point_lt _definition.id '_chemical.melting_point_lt' _alias.definition_id '_chemical_melting_point_lt' _definition.update 2012-12-11 _description.text ; A temperature below which the melting point lies. _chemical.melting_point should be used in preference where possible. ; _name.category_id chemical _name.object_id melting_point_lt _type.purpose Number _type.source Recorded _type.container Single _type.contents Real _enumeration.range 0.0: _units.code kelvins save_ save_chemical.name_common _definition.id '_chemical.name_common' _alias.definition_id '_chemical_name_common' _definition.update 2012-11-22 _description.text ; Trivial name by which the compound is commonly known. ; _name.category_id chemical _name.object_id name_common _type.purpose Encode _type.source Assigned _type.container Single _type.contents Text save_ save_chemical.name_mineral _definition.id '_chemical.name_mineral' _alias.definition_id '_chemical_name_mineral' _definition.update 2012-11-22 _description.text ; Mineral name accepted by the International Mineralogical Association. Use only for natural minerals. ; _name.category_id chemical _name.object_id name_mineral _type.purpose Encode _type.source Assigned _type.container Single _type.contents Text save_ save_chemical.name_structure_type _definition.id '_chemical.name_structure_type' _alias.definition_id '_chemical_name_structure_type' _definition.update 2012-11-22 _description.text ; Commonly used structure-type name. Usually only applied to minerals or inorganic compounds. ; _name.category_id chemical _name.object_id name_structure_type _type.purpose Encode _type.source Assigned _type.container Single _type.contents Text save_ save_chemical.name_systematic _definition.id '_chemical.name_systematic' _alias.definition_id '_chemical_name_systematic' _definition.update 2012-11-22 _description.text ; IUPAC or Chemical Abstracts full name of compound. ; _name.category_id chemical _name.object_id name_systematic _type.purpose Encode _type.source Assigned _type.container Single _type.contents Text save_ save_chemical.optical_rotation _definition.id '_chemical.optical_rotation' _alias.definition_id '_chemical_optical_rotation' _definition.update 2012-11-22 _description.text ; The optical rotation in solution of the compound is specified in the following format: '[α]^TEMP^~WAVE~ = SORT (c = CONC, SOLV)' where: TEMP is the temperature of the measurement in degrees Celsius, WAVE is an indication of the wavelength of the light used for the measurement, CONC is the concentration of the solution given as the mass of the substance in g in 100 ml of solution, SORT is the signed value (preceded by a + or a - sign) of 100.α/(l.c), where α is the signed optical rotation in degrees measured in a cell of length l in dm and c is the value of CONC in g, and SOLV is the chemical formula of the solvent. ; _name.category_id chemical _name.object_id optical_rotation _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text _description_example.case '[α]^25^~D~ = +108 (c = 3.42, CHCl~3~)' save_ save_chemical.properties_biological _definition.id '_chemical.properties_biological' _alias.definition_id '_chemical_properties_biological' _definition.update 2012-12-11 _description.text ; A description of the biological properties of the material. ; _name.category_id chemical _name.object_id properties_biological _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text loop_ _description_example.case ; diverse biological activities including use as a laxative and strong antibacterial activity against S. aureus and weak activity against cyclooxygenase-1 (COX-1) ; ; antibiotic activity against Bacillus subtilis (ATCC 6051) but no significant activity against Candida albicans (ATCC 14053), Aspergillus flavus (NRRL 6541) & Fusarium verticillioides (NRRL 25457) ; ; weakly potent lipoxygenase nonredox inhibitor ; ; no influenza A virus sialidase inhibitory & plaque reduction activities ; ; low toxicity against Drosophila melanogaster ; save_ save_chemical.properties_physical _definition.id '_chemical.properties_physical' _alias.definition_id '_chemical_properties_physical' _definition.update 2012-12-11 _description.text ; A description of the physical properties of the material. ; _name.category_id chemical _name.object_id properties_physical _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text loop_ _description_example.case 'air-sensitive' 'moisture-sensitive' 'hygroscopic' 'deliquescent' 'oxygen-sensitive' 'photo-sensitive' 'pyrophoric' 'semiconductor' 'ferromagnetic at low temperature' 'paramagnetic and thermochromic' save_ save_chemical.temperature_decomposition _definition.id '_chemical.temperature_decomposition' _alias.definition_id '_chemical_temperature_decomposition' _definition.update 2012-12-11 _description.text ; The temperature at which a crystalline solid decomposes. ; _name.category_id chemical _name.object_id temperature_decomposition _type.purpose Measurand _type.source Recorded _type.container Single _type.contents Real _enumeration.range 0.0: _units.code kelvins save_ save_chemical.temperature_decomposition_su _definition.id '_chemical.temperature_decomposition_su' loop_ _alias.definition_id '_chemical_temperature_decomposition_su' '_chemical.temperature_decomposition_esd' _definition.update 2021-03-03 _description.text ; Standard uncertainty of _chemical.temperature_decomposition. ; _name.category_id chemical _name.object_id temperature_decomposition_su _name.linked_item_id '_chemical.temperature_decomposition' _units.code kelvins _import.get [{'file':templ_attr.cif 'save':general_su}] save_ save_chemical.temperature_decomposition_gt _definition.id '_chemical.temperature_decomposition_gt' _alias.definition_id '_chemical_temperature_decomposition_gt' _definition.update 2021-11-09 _description.text ; The temperature above which a crystalline solid decomposes. _chemical.temperature_decomposition should be used in preference. ; _name.category_id chemical _name.object_id temperature_decomposition_gt _type.purpose Number _type.source Recorded _type.container Single _type.contents Real _enumeration.range 0.0: _units.code kelvins save_ save_chemical.temperature_decomposition_lt _definition.id '_chemical.temperature_decomposition_lt' _alias.definition_id '_chemical_temperature_decomposition_lt' _definition.update 2021-11-09 _description.text ; The temperature below which a crystalline solid decomposes. _chemical.temperature_decomposition should be used in preference. ; _name.category_id chemical _name.object_id temperature_decomposition_lt _type.purpose Number _type.source Recorded _type.container Single _type.contents Real _enumeration.range 0.0: _units.code kelvins save_ save_chemical.temperature_sublimation _definition.id '_chemical.temperature_sublimation' _alias.definition_id '_chemical_temperature_sublimation' _definition.update 2012-12-11 _description.text ; The temperature at which a crystalline solid sublimates. ; _name.category_id chemical _name.object_id temperature_sublimation _type.purpose Measurand _type.source Recorded _type.container Single _type.contents Real _enumeration.range 0.0: _units.code kelvins save_ save_chemical.temperature_sublimation_su _definition.id '_chemical.temperature_sublimation_su' loop_ _alias.definition_id '_chemical_temperature_sublimation_su' '_chemical.temperature_sublimation_esd' _definition.update 2021-03-03 _description.text ; Standard uncertainty of _chemical.temperature_sublimation. ; _name.category_id chemical _name.object_id temperature_sublimation_su _name.linked_item_id '_chemical.temperature_sublimation' _units.code kelvins _import.get [{'file':templ_attr.cif 'save':general_su}] save_ save_chemical.temperature_sublimation_gt _definition.id '_chemical.temperature_sublimation_gt' _alias.definition_id '_chemical_temperature_sublimation_gt' _definition.update 2021-11-09 _description.text ; The temperature above which a crystalline solid sublimates. _chemical.temperature_sublimation should be used in preference. ; _name.category_id chemical _name.object_id temperature_sublimation_gt _type.purpose Number _type.source Recorded _type.container Single _type.contents Real _enumeration.range 0.0: _units.code kelvins save_ save_chemical.temperature_sublimation_lt _definition.id '_chemical.temperature_sublimation_lt' _alias.definition_id '_chemical_temperature_sublimation_lt' _definition.update 2021-11-09 _description.text ; The temperature below which a crystalline solid sublimates. _chemical.temperature_sublimation should be used in preference. ; _name.category_id chemical _name.object_id temperature_sublimation_lt _type.purpose Number _type.source Recorded _type.container Single _type.contents Real _enumeration.range 0.0: _units.code kelvins save_ save_CHEMICAL_CONN_ATOM _definition.id CHEMICAL_CONN_ATOM _definition.scope Category _definition.class Loop _definition.update 2021-06-29 _description.text ; The CATEGORY of data items which describe the 2D chemical structure of the molecular species. They allow a 2D chemical diagram to be reconstructed for use in a publication or in a database search for structural and substructural relationships. In particular, the chemical_conn_atom data items provide information about the chemical properties of the atoms in the structure. In cases where crystallographic and molecular symmetry elements coincide they must also contain symmetry-generated atoms, so as to describe a complete chemical entity. ; _name.category_id CHEMICAL _name.object_id CHEMICAL_CONN_ATOM _category_key.name '_chemical_conn_atom.number' save_ save_chemical_conn_atom.charge _definition.id '_chemical_conn_atom.charge' _alias.definition_id '_chemical_conn_atom_charge' _definition.update 2021-03-01 _description.text ; The net integer charge assigned to this atom. This is the formal charge assignment normally found in chemical diagrams. ; _name.category_id chemical_conn_atom _name.object_id charge _type.purpose Number _type.source Assigned _type.container Single _type.contents Integer _enumeration.range -6:6 _units.code none save_ save_chemical_conn_atom.display_x _definition.id '_chemical_conn_atom.display_x' _alias.definition_id '_chemical_conn_atom_display_x' _definition.update 2012-11-22 _description.text ; Cartesian coordinate (x) of the atom site in a chemical diagram. The coordinate origin is at the lower left corner, the x axis is horizontal. ; _name.category_id chemical_conn_atom _name.object_id display_x _type.purpose Number _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0:1.0 _units.code none save_ save_chemical_conn_atom.display_y _definition.id '_chemical_conn_atom.display_y' _alias.definition_id '_chemical_conn_atom_display_y' _definition.update 2012-11-22 _description.text ; Cartesian coordinate (y) of the atom site in a chemical diagram. The coordinate origin is at the lower left corner, the y axis is vertical. ; _name.category_id chemical_conn_atom _name.object_id display_y _type.purpose Number _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0:1.0 _units.code none save_ save_chemical_conn_atom.nca _definition.id '_chemical_conn_atom.NCA' _alias.definition_id '_chemical_conn_atom_NCA' _definition.update 2021-03-01 _description.text ; Total number of connected atoms excluding terminal hydrogen atoms. ; _name.category_id chemical_conn_atom _name.object_id NCA _type.purpose Number _type.source Derived _type.container Single _type.contents Integer _enumeration.range 0: _units.code none save_ save_chemical_conn_atom.nh _definition.id '_chemical_conn_atom.NH' _alias.definition_id '_chemical_conn_atom_NH' _definition.update 2021-03-01 _description.text ; Total number of hydrogen atoms attached to this atom, regardless of whether they are included in the refinement or the atom_site list. This number will be the same as _atom_site.attached_hydrogens only if none of the hydrogen atoms appear in the atom_site list. ; _name.category_id chemical_conn_atom _name.object_id NH _type.purpose Number _type.source Recorded _type.container Single _type.contents Integer _enumeration.range 0: _units.code none save_ save_chemical_conn_atom.number _definition.id '_chemical_conn_atom.number' _alias.definition_id '_chemical_conn_atom_number' _definition.update 2021-03-01 _description.text ; The chemical sequence number to be associated with this atom. ; _name.category_id chemical_conn_atom _name.object_id number _type.purpose Number _type.source Assigned _type.container Single _type.contents Integer _enumeration.range 1: _units.code none save_ save_chemical_conn_atom.type_symbol _definition.id '_chemical_conn_atom.type_symbol' _alias.definition_id '_chemical_conn_atom_type_symbol' _definition.update 2021-10-27 _description.text ; A code identifying the atom type. ; _name.category_id chemical_conn_atom _name.object_id type_symbol _name.linked_item_id '_atom_type.symbol' _type.purpose Link _type.source Related _type.container Single _type.contents Word save_ save_CHEMICAL_CONN_BOND _definition.id CHEMICAL_CONN_BOND _definition.scope Category _definition.class Loop _definition.update 2021-06-29 _description.text ; The CATEGORY of data items which specify the connections between the atoms sites in the chemical_conn_atom list and the nature of the chemical bond between these atoms. These are details about the two-dimensional (2D) chemical structure of the molecular species. They allow a 2D chemical diagram to be reconstructed for use in a publication or in a database search for structural and substructural relationships. ; _name.category_id CHEMICAL _name.object_id CHEMICAL_CONN_BOND loop_ _category_key.name '_chemical_conn_bond.atom_1' '_chemical_conn_bond.atom_2' save_ save_chemical_conn_bond.atom_1 _definition.id '_chemical_conn_bond.atom_1' loop_ _alias.definition_id '_chemical_conn_bond_atom_1' '_chem_comp_bond.atom_id_1' _definition.update 2021-03-01 _description.text ; Index id of first atom in a bond connecting two atom sites. ; _name.category_id chemical_conn_bond _name.object_id atom_1 _name.linked_item_id '_chemical_conn_atom.number' _type.purpose Link _type.source Related _type.container Single _type.contents Integer _enumeration.range 1: _units.code none save_ save_chemical_conn_bond.atom_2 _definition.id '_chemical_conn_bond.atom_2' loop_ _alias.definition_id '_chemical_conn_bond_atom_2' '_chem_comp_bond.atom_id_2' _definition.update 2021-03-01 _description.text ; Index id of second atom in a bond connecting two atom sites. ; _name.category_id chemical_conn_bond _name.object_id atom_2 _name.linked_item_id '_chemical_conn_atom.number' _type.purpose Link _type.source Related _type.container Single _type.contents Integer _enumeration.range 1: _units.code none save_ save_chemical_conn_bond.distance _definition.id '_chemical_conn_bond.distance' _alias.definition_id '_chem_comp_bond.value_dist' _definition.update 2014-06-12 _description.text ; The value that should be taken as the target for the chemical bond associated with the specified atoms, expressed as a distance. ; _name.category_id chemical_conn_bond _name.object_id distance _type.purpose Number _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0: _units.code angstroms save_ save_chemical_conn_bond.id _definition.id '_chemical_conn_bond.id' _definition.update 2023-02-02 _description.text ; Unique identifier for the bond. ; _name.category_id chemical_conn_bond _name.object_id id _type.purpose Key _type.source Derived _type.container Single _type.contents Word save_ save_chemical_conn_bond.type _definition.id '_chemical_conn_bond.type' loop_ _alias.definition_id '_chemical_conn_bond_type' '_chem_comp_bond.value_order' _definition.update 2012-11-22 _description.text ; Code for the chemical bond type. ; _name.category_id chemical_conn_bond _name.object_id type _type.purpose State _type.source Assigned _type.container Single _type.contents Text loop_ _enumeration_set.state _enumeration_set.detail sing 'Single bond.' doub 'Double bond.' trip 'Triple bond.' quad 'Quadruple bond.' arom 'Aromatic bond.' poly 'Polymeric bond.' delo 'Delocalized double bond.' pi 'Pi bond.' save_ save_CHEMICAL_FORMULA _definition.id CHEMICAL_FORMULA _definition.scope Category _definition.class Set _definition.update 2023-01-13 _description.text ; The CATEGORY of data items which specify the composition and chemical properties of the compound. The formula data items must agree with those that specify the density, unit-cell and Z values. The following rules apply to the construction of the data items _chemical_formula.analytical, *.structural and *.sum. For the data item *.moiety the formula construction is broken up into residues or moieties, i.e. groups of atoms that form a molecular unit or molecular ion. The rules given below apply within each moiety, but different requirements apply to the way that moieties are connected (see _chemical_formula.moiety). 1. Only recognized element symbols may be used. 2. Each element symbol is followed by a 'count' number. A count of '1' may be omitted. 3. A space or parenthesis must separate each cluster of (element symbol + count). 4. Where a group of elements is enclosed in parentheses, the multiplier for the group must follow the closing parentheses. That is, all element and group multipliers are assumed to be printed as subscripted numbers. [An exception to this rule exists for *.moiety formulae where pre- and post-multipliers are permitted for molecular units]. 5. Unless the elements are ordered in a manner that corresponds to their chemical structure, as in _chemical_formula.structural, the order of the elements within any group or moiety depends on whether or not carbon is present. If carbon is present, the order should be: C, then H, then the other elements in alphabetical order of their symbol. If carbon is not present, the elements are listed purely in alphabetical order of their symbol. This is the 'Hill' system used by Chemical Abstracts. This ordering is used in _chemical_formula.moiety and _chemical_formula.sum. _chemical_formula.IUPAC '[Mo (C O)4 (C18 H33 P)2]' _chemical_formula.moiety 'C40 H66 Mo O4 P2' _chemical_formula.structural '((C O)4 (P (C6 H11)3)2)Mo' _chemical_formula.sum 'C40 H66 Mo O4 P2' _chemical_formula.weight 768.81 ; _name.category_id CHEMICAL _name.object_id CHEMICAL_FORMULA save_ save_chemical_formula.analytical _definition.id '_chemical_formula.analytical' _alias.definition_id '_chemical_formula_analytical' _definition.update 2012-11-22 _description.text ; Formula determined by standard chemical analysis including trace elements. Parentheses are used only for standard uncertainties (su's). ; _name.category_id chemical_formula _name.object_id analytical _type.purpose Encode _type.source Assigned _type.container Single _type.contents Text _description_example.case 'Fe2.45(2) Ni1.60(3) S4' save_ save_chemical_formula.iupac _definition.id '_chemical_formula.IUPAC' _alias.definition_id '_chemical_formula_IUPAC' _definition.update 2021-09-24 _description.text ; Formula expressed in conformance with IUPAC rules for inorganic and metal-organic compounds where these conflict with the rules for any other chemical_formula entries. Typically used for formatting a formula in accordance with journal rules. This should appear in the data block in addition to the most appropriate of the other chemical_formula data names. Ref: IUPAC (1990). Nomenclature of Inorganic Chemistry. Oxford: Blackwell Scientific Publications. ; _name.category_id chemical_formula _name.object_id IUPAC _type.purpose Encode _type.source Assigned _type.container Single _type.contents Text _description_example.case '[Co Re (C12 H22 P)2 (C O)6].0.5C H3 O H' save_ save_chemical_formula.moiety _definition.id '_chemical_formula.moiety' _alias.definition_id '_chemical_formula_moiety' _definition.update 2012-11-22 _description.text ; Formula with each discrete bonded residue or ion shown as a separate moiety. See above CHEMICAL_FORMULA for rules for writing chemical formulae. In addition to the general formulae requirements, the following rules apply: 1. Moieties are separated by commas ','. 2. The order of elements within a moiety follows general rule 5 in CHEMICAL_FORMULA. 3. Parentheses are not used within moieties but may surround a moiety. Parentheses may not be nested. 4. Charges should be placed at the end of the moiety. The Singlege '+' or '-' may be preceded by a numerical multiplier and should be separated from the last (element symbol + count) by a space. Pre- or post-multipliers may be used for individual moieties. ; _name.category_id chemical_formula _name.object_id moiety _type.purpose Encode _type.source Assigned _type.container Single _type.contents Text loop_ _description_example.case 'C7 H4 Cl Hg N O3 S' 'C12 H17 N4 O S 1+, C6 H2 N3 O7 1-' 'C12 H16 N2 O6, 5(H2 O1)' '(Cd 2+)3, (C6 N6 Cr 3-)2, 2(H2 O)' save_ save_chemical_formula.structural _definition.id '_chemical_formula.structural' _alias.definition_id '_chemical_formula_structural' _definition.update 2023-01-13 _description.text ; This formula should correspond to the structure as reported, i.e. trace elements not included in atom type and atom site lists should not be included. See category description for the rules for writing chemical formulae for inorganics, organometallics, metal complexes etc., in which bonded groups are preserved as discrete entities within parentheses, with post-multipliers as required. The order of the elements should give as much information as possible about the chemical structure. Parentheses may be used and nested as required. This formula should correspond to the structure as actually reported, i.e. trace elements not included in atom-type and atom-site lists should not be included (see also _chemical_formula.analytical). ; _name.category_id chemical_formula _name.object_id structural _type.purpose Encode _type.source Assigned _type.container Single _type.contents Text loop_ _description_example.case '(Pt (N H3)2 (C5 H7 N3 O)2) (Cl O4)2' 'Ca ((Cl O3)2 O)2 (H2 O)6' save_ save_chemical_formula.sum _definition.id '_chemical_formula.sum' _alias.definition_id '_chemical_formula_sum' _definition.update 2012-11-22 _description.text ; Chemical formulae in which all discrete bonded residues and ions are summed over the constituent elements, following the ordering given in rule 5 of the CATEGORY description. Parentheses normally not used. ; _name.category_id chemical_formula _name.object_id sum _type.purpose Encode _type.source Assigned _type.container Single _type.contents Text _description_example.case 'C18 H19 N7 O8 S' save_ save_chemical_formula.weight _definition.id '_chemical_formula.weight' _alias.definition_id '_chemical_formula_weight' _definition.update 2021-09-24 _description.text ; Mass corresponding to the formulae _chemical_formula.structural, *_IUPAC, *_moiety or *_sum and, together with the Z value and cell parameters yield the density given as _exptl_crystal.density_diffrn. ; _name.category_id chemical_formula _name.object_id weight _type.purpose Number _type.source Derived _type.container Single _type.contents Real _enumeration.range 1.0: _units.code dalton save_ save_chemical_formula.weight_meas _definition.id '_chemical_formula.weight_meas' _alias.definition_id '_chemical_formula_weight_meas' _definition.update 2012-11-22 _description.text ; Formula mass measured by a non-diffraction experiment. ; _name.category_id chemical_formula _name.object_id weight_meas _type.purpose Measurand _type.source Recorded _type.container Single _type.contents Real _enumeration.range 1.0: _units.code dalton save_ save_chemical_formula.weight_meas_su _definition.id '_chemical_formula.weight_meas_su' _definition.update 2023-07-01 _description.text ; Standard uncertainty of _chemical_formula.weight_meas. ; _name.category_id chemical_formula _name.object_id weight_meas_su _name.linked_item_id '_chemical_formula.weight_meas' _units.code dalton _import.get [{'file':templ_attr.cif 'save':general_su}] save_ save_EXPTL_ABSORPT _definition.id EXPTL_ABSORPT _definition.scope Category _definition.class Set _definition.update 2023-01-13 _description.text ; The CATEGORY of data items used to specify the experimental details of the absorption measurements and corrections to the diffraction data. ; _name.category_id EXPTL _name.object_id EXPTL_ABSORPT save_ save_exptl_absorpt.coefficient_mu _definition.id '_exptl_absorpt.coefficient_mu' loop_ _alias.definition_id '_exptl_absorpt_coefficient_mu' '_exptl.absorpt_coefficient_mu' _definition.update 2023-06-25 _description.text ; Linear absorption coefficient, μ, calculated from the atomic content of the cell, the density and the radiation wavelength. ; _name.category_id exptl_absorpt _name.object_id coefficient_mu _type.purpose Measurand _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0: _units.code reciprocal_millimetres save_ save_exptl_absorpt.coefficient_mu_su _definition.id '_exptl_absorpt.coefficient_mu_su' _definition.update 2023-07-01 _description.text ; Standard uncertainty of _exptl_absorpt.coefficient_mu. ; _name.category_id exptl_absorpt _name.object_id coefficient_mu_su _name.linked_item_id '_exptl_absorpt.coefficient_mu' _units.code reciprocal_millimetres _import.get [{'file':templ_attr.cif 'save':general_su}] save_ save_exptl_absorpt.correction_t_max _definition.id '_exptl_absorpt.correction_T_max' loop_ _alias.definition_id '_exptl_absorpt_correction_T_max' '_exptl.absorpt_correction_T_max' _definition.update 2012-11-22 _description.text ; Maximum transmission factor for the crystal and radiation applied to the measured intensities, it includes the correction for absorption by the specimen mount and diffractometer as well as by the specimen itself. These values give the transmission (T) factor by which measured intensities have been REDUCED due to absorption. Sometimes referred to as absorption correction A or 1/A* (see "Crystal Structure Analysis for Chemists and Biologists" by J.P. Glusker et al., Wiley) ; _name.category_id exptl_absorpt _name.object_id correction_T_max _type.purpose Number _type.source Recorded _type.container Single _type.contents Real _enumeration.range 0.0:1.0 _units.code none save_ save_exptl_absorpt.correction_t_min _definition.id '_exptl_absorpt.correction_T_min' loop_ _alias.definition_id '_exptl_absorpt_correction_T_min' '_exptl.absorpt_correction_T_min' _definition.update 2021-08-15 _description.text ; Minimum transmission factor for the crystal and radiation applied to the measured intensities, it includes the correction for absorption by the specimen mount and diffractometer as well as by the specimen itself. These values give the transmission (T) factor by which measured intensities have been REDUCED due to absorption. Sometimes referred to as absorption correction A or 1/A* (see "Crystal Structure Analysis for Chemists and Biologists" by J.P. Glusker et al., Wiley) ; _name.category_id exptl_absorpt _name.object_id correction_T_min _type.purpose Number _type.source Recorded _type.container Single _type.contents Real _enumeration.range 0.0:1.0 _units.code none save_ save_exptl_absorpt.correction_type _definition.id '_exptl_absorpt.correction_type' loop_ _alias.definition_id '_exptl_absorpt_correction_type' '_exptl.absorpt_correction_type' _definition.update 2023-01-13 _description.text ; Code identifying the absorption correction type and method. The 'empirical' approach should NOT be used if more detailed information on the crystal shape is available. ; _name.category_id exptl_absorpt _name.object_id correction_type _type.purpose State _type.source Assigned _type.container Single _type.contents Text loop_ _enumeration_set.state _enumeration_set.detail analytical 'Analytical from crystal shape.' cylinder 'Cylindrical.' empirical 'Empirical from intensities.' gaussian 'Gaussian from crystal shape.' integration 'Integration from crystal shape.' multi-scan 'Symmetry-related measurements.' none 'No absorption correction applied.' numerical 'Numerical from crystal shape.' psi-scan 'Psi-scan corrections.' refdelf 'Refined from delta-F.' sphere 'Spherical.' save_ save_exptl_absorpt.process_details _definition.id '_exptl_absorpt.process_details' loop_ _alias.definition_id '_exptl_absorpt_process_details' '_exptl.absorpt_process_details' _definition.update 2012-11-22 _description.text ; Description of the absorption correction process applied to the measured intensities. A literature reference should be supplied for psi-scan or multi-scan techniques. ; _name.category_id exptl_absorpt _name.object_id process_details _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text loop_ _description_example.case 'Tompa analytical' 'MolEN (Fair, 1990)' '(North, Phillips & Mathews, 1968)' save_ save_exptl_absorpt.special_details _definition.id '_exptl_absorpt.special_details' _alias.definition_id '_exptl_absorpt_special_details' _definition.update 2022-12-03 _description.text ; Details of the absorption correction process applied to the measured intensities that cannot otherwise be given using other data items from the EXPTL_ABSORPT category. ; _name.category_id exptl_absorpt _name.object_id special_details _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text loop_ _description_example.case _description_example.detail ; X-ray beam inhomogeneity and goniometer imperfection account for much of the difference between estimated values of Tmin and Tmax and the _exptl_absorpt_correction_ values. ; ; Text modified from: Petty, Anthony J. et al. Computationally aided design of a high- performance organic semiconductor: the development of a universal crystal engineering core. Chemical Science, 2019 https://doi.org/10.1039/C9SC02930C COD 1552381 ; ; Neutron linear absorption coefficient is wavelength dependent. The value of 0.2216 (mm^-1^) shown in _exptl_absorpt_coefficient_mu is the sample absorption coefficient for a neutron wavelength at 1.0 Å. ; ; Text modified from: Lengyel, Jeff et al. Antiferroelectric Phase Transition in a Proton-Transfer Salt of Squaric Acid and 2,3-Dimethylpyrazine. Journal of the American Chemical Society, 2019, 141, 16279-16287 https://doi.org/10.1021/jacs.9b04473 COD 4127699 ; save_ save_EXPTL_CRYSTAL _definition.id EXPTL_CRYSTAL _definition.scope Category _definition.class Set _definition.update 2022-05-09 _description.text ; The CATEGORY of data items used to specify information about crystals used in the diffraction measurements. ; _name.category_id EXPTL _name.object_id EXPTL_CRYSTAL _category_key.name '_exptl_crystal.id' save_ save_exptl_crystal.colour _definition.id '_exptl_crystal.colour' _alias.definition_id '_exptl_crystal_colour' _definition.update 2023-01-12 _description.text ; Colour description of the crystal. Data items from EXPTL_CRYSTAL_APPEARANCE category should be used in preference to this item when possible. ; _name.category_id exptl_crystal _name.object_id colour _type.purpose Composite _type.source Derived _type.container Single _type.contents Text loop_ _description_example.case 'translucent pale green' 'dark yellow' 'metallic blue' 'red' 'colourless' 'dichroic dark purple/pale blue' _method.purpose Definition _method.expression ; default_value = "" With c as exptl_crystal_appearance { if (not Is_missing(c.general)) default_value = c.general if (not Is_missing(c.intensity)) { if (len(default_value) > 0) default_value = default_value + " " default_value = default_value + c.intensity } if (not Is_missing(c.hue)) { if (len(default_value) > 0) default_value = default_value + " " default_value = default_value + c.hue } } if (len(default_value) > 0) _enumeration.default = default_value ; save_ save_exptl_crystal.density_diffrn _definition.id '_exptl_crystal.density_diffrn' _alias.definition_id '_exptl_crystal_density_diffrn' _definition.update 2012-11-22 _description.text ; Crystal density calculated from crystal unit cell and atomic content. ; _name.category_id exptl_crystal _name.object_id density_diffrn _type.purpose Measurand _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0: _units.code megagrams_per_metre_cubed _method.purpose Evaluation _method.expression ; _exptl_crystal.density_diffrn = 1.6605 * _cell.atomic_mass / _cell.volume ; save_ save_exptl_crystal.density_diffrn_su _definition.id '_exptl_crystal.density_diffrn_su' _definition.update 2023-07-01 _description.text ; Standard uncertainty of _exptl_crystal.density_diffrn. ; _name.category_id exptl_crystal _name.object_id density_diffrn_su _name.linked_item_id '_exptl_crystal.density_diffrn' _units.code megagrams_per_metre_cubed _import.get [{'file':templ_attr.cif 'save':general_su}] save_ save_exptl_crystal.density_meas _definition.id '_exptl_crystal.density_meas' _alias.definition_id '_exptl_crystal_density_meas' _definition.update 2012-11-22 _description.text ; Crystal density measured using standard chemical and physical methods. ; _name.category_id exptl_crystal _name.object_id density_meas _type.purpose Measurand _type.source Recorded _type.container Single _type.contents Real _enumeration.range 0.0: _units.code megagrams_per_metre_cubed save_ save_exptl_crystal.density_meas_su _definition.id '_exptl_crystal.density_meas_su' loop_ _alias.definition_id '_exptl_crystal_density_meas_su' '_exptl_crystal.density_meas_esd' _definition.update 2021-03-03 _description.text ; Standard uncertainty of _exptl_crystal.density_meas. ; _name.category_id exptl_crystal _name.object_id density_meas_su _name.linked_item_id '_exptl_crystal.density_meas' _units.code megagrams_per_metre_cubed _import.get [{'file':templ_attr.cif 'save':general_su}] save_ save_exptl_crystal.density_meas_gt _definition.id '_exptl_crystal.density_meas_gt' _alias.definition_id '_exptl_crystal_density_meas_gt' _definition.update 2021-11-09 _description.text ; The value above which the density measured using standard chemical and physical methods lies. This item is used only when _exptl_crystal.density_meas cannot be employed. It is intended for use in reporting information in databases and archives which would be misleading if reported otherwise. ; _name.category_id exptl_crystal _name.object_id density_meas_gt _type.purpose Number _type.source Recorded _type.container Single _type.contents Real _enumeration.range 0.0: _units.code megagrams_per_metre_cubed save_ save_exptl_crystal.density_meas_lt _definition.id '_exptl_crystal.density_meas_lt' _alias.definition_id '_exptl_crystal_density_meas_lt' _definition.update 2021-11-09 _description.text ; The value below which the density measured using standard chemical and physical methods lies. This item is used only when _exptl_crystal.density_meas cannot be employed. It is intended for use in reporting information in databases and archives which would be misleading if reported otherwise. ; _name.category_id exptl_crystal _name.object_id density_meas_lt _type.purpose Number _type.source Recorded _type.container Single _type.contents Real _enumeration.range 0.0: _units.code megagrams_per_metre_cubed save_ save_exptl_crystal.density_meas_temp _definition.id '_exptl_crystal.density_meas_temp' _alias.definition_id '_exptl_crystal_density_meas_temp' _definition.update 2012-11-22 _description.text ; Temperature at which _exptl_crystal.density_meas was determined. ; _name.category_id exptl_crystal _name.object_id density_meas_temp _type.purpose Measurand _type.source Recorded _type.container Single _type.contents Real _enumeration.range 0.0: _units.code kelvins save_ save_exptl_crystal.density_meas_temp_su _definition.id '_exptl_crystal.density_meas_temp_su' loop_ _alias.definition_id '_exptl_crystal_density_meas_temp_su' '_exptl_crystal.density_meas_temp_esd' _definition.update 2012-11-22 _description.text ; Standard uncertainty of _exptl_crystal.density_meas_temp. ; _name.category_id exptl_crystal _name.object_id density_meas_temp_su _name.linked_item_id '_exptl_crystal.density_meas_temp' _units.code kelvins _import.get [{'file':templ_attr.cif 'save':general_su}] save_ save_exptl_crystal.density_meas_temp_gt _definition.id '_exptl_crystal.density_meas_temp_gt' _alias.definition_id '_exptl_crystal_density_meas_temp_gt' _definition.update 2021-11-09 _description.text ; Temperature above which the measured density was determined. This item is used only when _exptl_crystal.density_meas_temp cannot be employed. It is intended for use in reporting values from databases which would be misleading if reported otherwise. ; _name.category_id exptl_crystal _name.object_id density_meas_temp_gt _type.purpose Number _type.source Recorded _type.container Single _type.contents Real _enumeration.range 0.0: _units.code kelvins save_ save_exptl_crystal.density_meas_temp_lt _definition.id '_exptl_crystal.density_meas_temp_lt' _alias.definition_id '_exptl_crystal_density_meas_temp_lt' _definition.update 2021-11-09 _description.text ; Temperature below which the measured density was determined. This item is used only when _exptl_crystal.density_meas_temp cannot be employed. It is intended for use in reporting values from databases which would be misleading if reported otherwise. ; _name.category_id exptl_crystal _name.object_id density_meas_temp_lt _type.purpose Number _type.source Recorded _type.container Single _type.contents Real _enumeration.range 0.0: _units.code kelvins save_ save_exptl_crystal.density_method _definition.id '_exptl_crystal.density_method' _alias.definition_id '_exptl_crystal_density_method' _definition.update 2012-11-22 _description.text ; Description of method used to measure _exptl_crystal.density_meas. ; _name.category_id exptl_crystal _name.object_id density_method _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text _description_example.case 'flotation in aqueous KI' save_ save_exptl_crystal.description _definition.id '_exptl_crystal.description' _alias.definition_id '_exptl_crystal_description' _definition.update 2021-08-18 _description.text ; Description of the quality and habit of the crystal. The crystal dimensions should be provided using the exptl_crystal.size_* data items. ; _name.category_id exptl_crystal _name.object_id description _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text save_ save_exptl_crystal.f_000 _definition.id '_exptl_crystal.F_000' _alias.definition_id '_exptl_crystal_F_000' _definition.update 2023-02-02 _description.text ; Number of electrons in the crystal unit cell contributing to F(000). It may contain dispersion contributions, and is calculated as F(000) = [ (sum f~r~)^2^ + (sum f~i~)^2^ ]^1/2^ f~r~ = real part of the scattering factors at θ = 0 f~i~ = imaginary part of the scattering factors at θ = 0 the sum is taken over each atom in the unit cell For X-rays, non-dispersive F(000) is a positive number and counts the effective number of electrons in the unit cell; for neutrons, non-dispersive F(000) (which may be negative) counts the total nuclear scattering power in the unit cell. See https://dictionary.iucr.org/F(000) ; _name.category_id exptl_crystal _name.object_id F_000 _type.purpose Number _type.source Recorded _type.container Single _type.contents Real _method.purpose Definition _method.expression ; If (_diffrn_radiation.probe == "neutron") _units.code = "femtometres" Else If (_diffrn_radiation.probe == "electron") _units.code = "volts" Else _units.code = "electrons" ; save_ save_exptl_crystal.id _definition.id '_exptl_crystal.id' _alias.definition_id '_exptl_crystal_id' _definition.update 2022-05-09 _description.text ; Code identifying a crystal. ; _name.category_id exptl_crystal _name.object_id id _type.purpose Key _type.source Assigned _type.container Single _type.contents Word save_ save_exptl_crystal.preparation _definition.id '_exptl_crystal.preparation' _alias.definition_id '_exptl_crystal_preparation' _definition.update 2012-11-22 _description.text ; Details of crystal growth and preparation of the crystals (e.g. mounting) prior to the intensity measurements. ; _name.category_id exptl_crystal _name.object_id preparation _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text _description_example.case 'mounted in an argon-filled quartz capillary' save_ save_exptl_crystal.pressure_history _definition.id '_exptl_crystal.pressure_history' _alias.definition_id '_exptl_crystal_pressure_history' _definition.update 2012-11-22 _description.text ; Details concerning the pressure history of the crystals. ; _name.category_id exptl_crystal _name.object_id pressure_history _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text save_ save_exptl_crystal.recrystallization_method _definition.id '_exptl_crystal.recrystallization_method' _alias.definition_id '_exptl_crystal_recrystallization_method' _definition.update 2012-12-11 _description.text ; Method used to recrystallize the sample. Sufficient details should be given for the procedure to be repeated. Temperatures, solvents, flux or carrier gases with concentrations or pressures and ambient atmosphere details should be given. ; _name.category_id exptl_crystal _name.object_id recrystallization_method _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text save_ save_exptl_crystal.size_length _definition.id '_exptl_crystal.size_length' _alias.definition_id '_exptl_crystal_size_length' _definition.update 2012-11-22 _description.text ; The length of needle/cylindrical crystals. ; _name.category_id exptl_crystal _name.object_id size_length _type.purpose Measurand _type.source Recorded _type.container Single _type.contents Real _enumeration.range 0.0: _units.code millimetres save_ save_exptl_crystal.size_length_su _definition.id '_exptl_crystal.size_length_su' _definition.update 2023-07-01 _description.text ; Standard uncertainty of _exptl_crystal.size_length. ; _name.category_id exptl_crystal _name.object_id size_length_su _name.linked_item_id '_exptl_crystal.size_length' _units.code millimetres _import.get [{'file':templ_attr.cif 'save':general_su}] save_ save_exptl_crystal.size_max _definition.id '_exptl_crystal.size_max' _alias.definition_id '_exptl_crystal_size_max' _definition.update 2012-11-22 _description.text ; The maximum dimension of a crystal. ; _name.category_id exptl_crystal _name.object_id size_max _type.purpose Measurand _type.source Recorded _type.container Single _type.contents Real _enumeration.range 0.0: _units.code millimetres save_ save_exptl_crystal.size_max_su _definition.id '_exptl_crystal.size_max_su' _definition.update 2023-07-01 _description.text ; Standard uncertainty of _exptl_crystal.size_max. ; _name.category_id exptl_crystal _name.object_id size_max_su _name.linked_item_id '_exptl_crystal.size_max' _units.code millimetres _import.get [{'file':templ_attr.cif 'save':general_su}] save_ save_exptl_crystal.size_mid _definition.id '_exptl_crystal.size_mid' _alias.definition_id '_exptl_crystal_size_mid' _definition.update 2023-01-16 _description.text ; The medial dimension of a crystal. ; _name.category_id exptl_crystal _name.object_id size_mid _type.purpose Measurand _type.source Recorded _type.container Single _type.contents Real _enumeration.range 0.0: _units.code millimetres save_ save_exptl_crystal.size_mid_su _definition.id '_exptl_crystal.size_mid_su' _definition.update 2023-07-01 _description.text ; Standard uncertainty of _exptl_crystal.size_mid. ; _name.category_id exptl_crystal _name.object_id size_mid_su _name.linked_item_id '_exptl_crystal.size_mid' _units.code millimetres _import.get [{'file':templ_attr.cif 'save':general_su}] save_ save_exptl_crystal.size_min _definition.id '_exptl_crystal.size_min' _alias.definition_id '_exptl_crystal_size_min' _definition.update 2012-11-22 _description.text ; The minimum dimension of a crystal. ; _name.category_id exptl_crystal _name.object_id size_min _type.purpose Measurand _type.source Recorded _type.container Single _type.contents Real _enumeration.range 0.0: _units.code millimetres save_ save_exptl_crystal.size_min_su _definition.id '_exptl_crystal.size_min_su' _definition.update 2023-07-01 _description.text ; Standard uncertainty of _exptl_crystal.size_min. ; _name.category_id exptl_crystal _name.object_id size_min_su _name.linked_item_id '_exptl_crystal.size_min' _units.code millimetres _import.get [{'file':templ_attr.cif 'save':general_su}] save_ save_exptl_crystal.size_rad _definition.id '_exptl_crystal.size_rad' _alias.definition_id '_exptl_crystal_size_rad' _definition.update 2012-11-22 _description.text ; The radius of a spherical or cylindrical crystal. ; _name.category_id exptl_crystal _name.object_id size_rad _type.purpose Measurand _type.source Recorded _type.container Single _type.contents Real _enumeration.range 0.0: _units.code millimetres save_ save_exptl_crystal.size_rad_su _definition.id '_exptl_crystal.size_rad_su' _definition.update 2023-07-01 _description.text ; Standard uncertainty of _exptl_crystal.size_rad. ; _name.category_id exptl_crystal _name.object_id size_rad_su _name.linked_item_id '_exptl_crystal.size_rad' _units.code millimetres _import.get [{'file':templ_attr.cif 'save':general_su}] save_ save_exptl_crystal.thermal_history _definition.id '_exptl_crystal.thermal_history' _alias.definition_id '_exptl_crystal_thermal_history' _definition.update 2012-11-22 _description.text ; Details concerning the thermal history of the crystals. ; _name.category_id exptl_crystal _name.object_id thermal_history _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text save_ save_EXPTL_CRYSTAL_APPEARANCE _definition.id EXPTL_CRYSTAL_APPEARANCE _definition.scope Category _definition.class Set _definition.update 2012-11-22 _description.text ; The CATEGORY of ENUMERATION items used to specify information about the crystal colour and appearance. ; _name.category_id EXPTL_CRYSTAL _name.object_id EXPTL_CRYSTAL_APPEARANCE save_ save_exptl_crystal_appearance.general _definition.id '_exptl_crystal_appearance.general' loop_ _alias.definition_id '_exptl_crystal_colour_lustre' '_exptl_crystal.colour_lustre' _definition.update 2021-11-04 _description.text ; Appearance of the crystal as prescribed state codes. Note that 'dull' and 'clear' should no longer be used. ; _name.category_id exptl_crystal_appearance _name.object_id general _type.purpose State _type.source Assigned _type.container Single _type.contents Word loop_ _enumeration_set.state metallic lustrous transparent translucent opaque dull clear . save_ save_exptl_crystal_appearance.hue _definition.id '_exptl_crystal_appearance.hue' loop_ _alias.definition_id '_exptl_crystal_colour_primary' '_exptl_crystal.colour_primary' _definition.update 2021-11-04 _description.text ; Colour hue of the crystals as prescribed state codes. ; _name.category_id exptl_crystal_appearance _name.object_id hue _type.purpose State _type.source Assigned _type.container Single _type.contents Word _import.get [{'file':templ_enum.cif 'save':colour_rgb}] save_ save_exptl_crystal_appearance.intensity _definition.id '_exptl_crystal_appearance.intensity' loop_ _alias.definition_id '_exptl_crystal_colour_modifier' '_exptl_crystal.colour_modifier' _definition.update 2021-11-04 _description.text ; Colour intensity of the crystal as prescribed state codes. ; _name.category_id exptl_crystal_appearance _name.object_id intensity _type.purpose State _type.source Assigned _type.container Single _type.contents Word loop_ _enumeration_set.state dark light intense pale whitish blackish greyish grayish brownish reddish pinkish orangish yellowish greenish bluish . save_ save_EXPTL_CRYSTAL_FACE _definition.id EXPTL_CRYSTAL_FACE _definition.scope Category _definition.class Loop _definition.update 2021-06-29 _description.text ; The CATEGORY of data items which specify the dimensions of the crystal used in the diffraction measurements. ; _name.category_id EXPTL_CRYSTAL _name.object_id EXPTL_CRYSTAL_FACE loop_ _category_key.name '_exptl_crystal_face.index_h' '_exptl_crystal_face.index_k' '_exptl_crystal_face.index_l' save_ save_exptl_crystal_face.diffr_chi _definition.id '_exptl_crystal_face.diffr_chi' _alias.definition_id '_exptl_crystal_face_diffr_chi' _name.category_id exptl_crystal_face _name.object_id diffr_chi _import.get [{'file':templ_attr.cif 'save':face_angle}] save_ save_exptl_crystal_face.diffr_chi_su _definition.id '_exptl_crystal_face.diffr_chi_su' _definition.update 2023-07-01 _description.text ; Standard uncertainty of _exptl_crystal_face.diffr_chi. ; _name.category_id exptl_crystal_face _name.object_id diffr_chi_su _name.linked_item_id '_exptl_crystal_face.diffr_chi' _units.code degrees _import.get [{'file':templ_attr.cif 'save':general_su}] save_ save_exptl_crystal_face.diffr_kappa _definition.id '_exptl_crystal_face.diffr_kappa' _alias.definition_id '_exptl_crystal_face_diffr_kappa' _name.category_id exptl_crystal_face _name.object_id diffr_kappa _import.get [{'file':templ_attr.cif 'save':face_angle}] save_ save_exptl_crystal_face.diffr_kappa_su _definition.id '_exptl_crystal_face.diffr_kappa_su' _definition.update 2023-07-01 _description.text ; Standard uncertainty of _exptl_crystal_face.diffr_kappa. ; _name.category_id exptl_crystal_face _name.object_id diffr_kappa_su _name.linked_item_id '_exptl_crystal_face.diffr_kappa' _units.code degrees _import.get [{'file':templ_attr.cif 'save':general_su}] save_ save_exptl_crystal_face.diffr_phi _definition.id '_exptl_crystal_face.diffr_phi' _alias.definition_id '_exptl_crystal_face_diffr_phi' _name.category_id exptl_crystal_face _name.object_id diffr_phi _import.get [{'file':templ_attr.cif 'save':face_angle}] save_ save_exptl_crystal_face.diffr_phi_su _definition.id '_exptl_crystal_face.diffr_phi_su' _definition.update 2023-07-01 _description.text ; Standard uncertainty of _exptl_crystal_face.diffr_phi. ; _name.category_id exptl_crystal_face _name.object_id diffr_phi_su _name.linked_item_id '_exptl_crystal_face.diffr_phi' _units.code degrees _import.get [{'file':templ_attr.cif 'save':general_su}] save_ save_exptl_crystal_face.diffr_psi _definition.id '_exptl_crystal_face.diffr_psi' _alias.definition_id '_exptl_crystal_face_diffr_psi' _name.category_id exptl_crystal_face _name.object_id diffr_psi _import.get [{'file':templ_attr.cif 'save':face_angle}] save_ save_exptl_crystal_face.diffr_psi_su _definition.id '_exptl_crystal_face.diffr_psi_su' _definition.update 2023-07-01 _description.text ; Standard uncertainty of _exptl_crystal_face.diffr_psi. ; _name.category_id exptl_crystal_face _name.object_id diffr_psi_su _name.linked_item_id '_exptl_crystal_face.diffr_psi' _units.code degrees _import.get [{'file':templ_attr.cif 'save':general_su}] save_ save_exptl_crystal_face.hkl _definition.id '_exptl_crystal_face.hkl' _definition.update 2021-03-01 _description.text ; Miller indices of the crystal face. ; _name.category_id exptl_crystal_face _name.object_id hkl _type.purpose Number _type.source Derived _type.container Matrix _type.dimension '[3]' _type.contents Integer _units.code none _method.purpose Evaluation _method.expression ; With f as exptl_crystal_face _exptl_crystal_face.hkl = [f.index_h, f.index_h, f.index_l] ; save_ save_exptl_crystal_face.index_h _definition.id '_exptl_crystal_face.index_h' _alias.definition_id '_exptl_crystal_face_index_h' _name.category_id exptl_crystal_face _name.object_id index_h _import.get [{'file':templ_attr.cif 'save':miller_index}] save_ save_exptl_crystal_face.index_k _definition.id '_exptl_crystal_face.index_k' _alias.definition_id '_exptl_crystal_face_index_k' _name.category_id exptl_crystal_face _name.object_id index_k _import.get [{'file':templ_attr.cif 'save':miller_index}] save_ save_exptl_crystal_face.index_l _definition.id '_exptl_crystal_face.index_l' _alias.definition_id '_exptl_crystal_face_index_l' _name.category_id exptl_crystal_face _name.object_id index_l _import.get [{'file':templ_attr.cif 'save':miller_index}] save_ save_exptl_crystal_face.perp_dist _definition.id '_exptl_crystal_face.perp_dist' _alias.definition_id '_exptl_crystal_face_perp_dist' _definition.update 2012-11-22 _description.text ; Perpendicular distance of face to the centre of rotation of the crystal. ; _name.category_id exptl_crystal_face _name.object_id perp_dist _type.purpose Measurand _type.source Recorded _type.container Single _type.contents Real _enumeration.range 0.0: _units.code millimetres save_ save_exptl_crystal_face.perp_dist_su _definition.id '_exptl_crystal_face.perp_dist_su' _definition.update 2023-07-01 _description.text ; Standard uncertainty of _exptl_crystal_face.perp_dist. ; _name.category_id exptl_crystal_face _name.object_id perp_dist_su _name.linked_item_id '_exptl_crystal_face.perp_dist' _units.code millimetres _import.get [{'file':templ_attr.cif 'save':general_su}] save_ save_SPACE_GROUP _definition.id SPACE_GROUP _definition.scope Category _definition.class Set _definition.update 2023-01-13 _description.text ; The CATEGORY of data items used to specify space group information about the crystal used in the diffraction measurements. Space-group types are identified by their number as listed in International Tables for Crystallography Volume A, or by their Schoenflies symbol. Specific settings of the space groups can be identified by their Hall symbol, by specifying their symmetry operations or generators, or by giving the transformation that relates the specific setting to the reference setting based on International Tables Volume A and stored in this dictionary. The commonly used Hermann-Mauguin symbol determines the space-group type uniquely, but several different Hermann-Mauguin symbols may refer to the same space-group type. A Hermann-Mauguin symbol contains information on the choice of the basis, but not on the choice of origin. Ref: International Tables for Crystallography (2002). Volume A, Space-group symmetry, edited by Th. Hahn, 5th ed. Dordrecht: Kluwer Academic Publishers. ; _name.category_id EXPTL _name.object_id SPACE_GROUP save_ save_space_group.bravais_type _definition.id '_space_group.Bravais_type' _definition.update 2014-06-12 _description.text ; The symbol denoting the lattice type (Bravais type) to which the translational subgroup (vector lattice) of the space group belongs. It consists of a lower-case letter indicating the crystal system followed by an upper-case letter indicating the lattice centring. The setting-independent symbol mS replaces the setting-dependent symbols mB and mC, and the setting-independent symbol oS replaces the setting-dependent symbols oA, oB and oC. Ref: International Tables for Crystallography (2002). Volume A, Space-group symmetry, edited by Th. Hahn, 5th ed., p. 15. Dordrecht: Kluwer Academic Publishers. ; _name.category_id space_group _name.object_id Bravais_type _type.purpose State _type.source Assigned _type.container Single _type.contents Text loop_ _enumeration_set.state aP mP mS oP oS oI oF tP tI hP hR cP cI cF _description_example.case aP _description_example.detail 'Triclinic (anorthic) primitive lattice.' save_ save_space_group.centring_type _definition.id '_space_group.centring_type' _definition.update 2014-06-12 _description.text ; Symbol for the lattice centring. This symbol may be dependent on the coordinate system chosen. ; _name.category_id space_group _name.object_id centring_type _type.purpose State _type.source Assigned _type.container Single _type.contents Text loop_ _enumeration_set.state _enumeration_set.detail P 'Primitive no centring' A 'A-face centred (0,1/2,1/2)' B 'B-face centred (1/2,0,1/2)' C 'C-face centred (1/2,1/2,0)' F 'All faces centred (0,1/2,1/2), (1/2,0,1/2), (1/2,1/2,0)' I 'Body centred (1/2,1/2,1/2)' R 'Rhombohedral obverse centred (2/3,1/3,1/3), (1/3,2/3,2/3)' Rrev 'Rhombohedral reverse centred (1/3,2/3,1/3), (2/3,1/3,2/3)' H 'Hexagonal centred (2/3,1/3,0), (1/3,2/3,0)' save_ save_space_group.crystal_system _definition.id '_space_group.crystal_system' _alias.definition_id '_space_group_crystal_system' _definition.update 2016-05-09 _description.text ; The name of the system of geometric crystal classes of space groups (crystal system) to which the space group belongs. Note that rhombohedral space groups belong to the trigonal system. ; _name.category_id space_group _name.object_id crystal_system _type.purpose State _type.source Assigned _type.container Single _type.contents Text loop_ _enumeration_set.state triclinic monoclinic orthorhombic tetragonal trigonal hexagonal cubic save_ save_space_group.it_coordinate_system_code _definition.id '_space_group.IT_coordinate_system_code' _definition.update 2016-05-13 _description.text ; A qualifier taken from the enumeration list identifying which setting in International Tables for Crystallography Volume A (2002) (IT) is used. See IT Table 4.3.2.1, Section 2.2.16, Table 2.2.16.1, Section 2.2.16.1 and Fig. 2.2.6.4. This item is not computer-interpretable and cannot be used to define the coordinate system. Ref: International Tables for Crystallography (2002). Volume A, Space-group symmetry, edited by Th. Hahn, 5th ed. Dordrecht: Kluwer Academic Publishers. ; _name.category_id space_group _name.object_id IT_coordinate_system_code _type.purpose State _type.source Assigned _type.container Single _type.contents Text loop_ _enumeration_set.state _enumeration_set.detail b1 'monoclinic unique axis b, cell choice 1, abc' b2 'monoclinic unique axis b, cell choice 2, abc' b3 'monoclinic unique axis b, cell choice 3, abc' -b1 'monoclinic unique axis b, cell choice 1, c-ba' -b2 'monoclinic unique axis b, cell choice 2, c-ba' -b3 'monoclinic unique axis b, cell choice 3, c-ba' c1 'monoclinic unique axis c, cell choice 1, abc' c2 'monoclinic unique axis c, cell choice 2, abc' c3 'monoclinic unique axis c, cell choice 3, abc' -c1 'monoclinic unique axis c, cell choice 1, ba-c' -c2 'monoclinic unique axis c, cell choice 2, ba-c' -c3 'monoclinic unique axis c, cell choice 3, ba-c' a1 'monoclinic unique axis a, cell choice 1, abc' a2 'monoclinic unique axis a, cell choice 2, abc' a3 'monoclinic unique axis a, cell choice 3, abc' -a1 'monoclinic unique axis a, cell choice 1, -acb' -a2 'monoclinic unique axis a, cell choice 2, -acb' -a3 'monoclinic unique axis a, cell choice 3, -acb' abc 'orthorhombic' ba-c 'orthorhombic' cab 'orthorhombic' -cba 'orthorhombic' bca 'orthorhombic' a-cb 'orthorhombic' 1abc 'orthorhombic origin choice 1' 1ba-c 'orthorhombic origin choice 1' 1cab 'orthorhombic origin choice 1' 1-cba 'orthorhombic origin choice 1' 1bca 'orthorhombic origin choice 1' 1a-cb 'orthorhombic origin choice 1' 2abc 'orthorhombic origin choice 2' 2ba-c 'orthorhombic origin choice 2' 2cab 'orthorhombic origin choice 2' 2-cba 'orthorhombic origin choice 2' 2bca 'orthorhombic origin choice 2' 2a-cb 'orthorhombic origin choice 2' 1 'tetragonal or cubic origin choice 1' 2 'tetragonal or cubic origin choice 2' h 'trigonal using hexagonal axes' r 'trigonal using rhombohedral axes' save_ save_space_group.it_number _definition.id '_space_group.IT_number' loop_ _alias.definition_id _alias.deprecation_date '_space_group_IT_number' . '_symmetry.Int_Tables_number' . '_symmetry_Int_Tables_number' 2003-10-04 _definition.update 2024-02-14 _description.text ; The number as assigned in International Tables for Crystallography Vol. A, specifying the proper affine class (i.e. the orientation preserving affine class) of space groups (crystallographic space group type) to which the space group belongs. This number defines the space group type but not the coordinate system expressed. ; _name.category_id space_group _name.object_id IT_number _type.purpose Number _type.source Assigned _type.container Single _type.contents Integer _enumeration.range 1:230 _units.code none save_ save_space_group.laue_class _definition.id '_space_group.Laue_class' _definition.update 2014-06-12 _description.text ; The Hermann-Mauguin symbol of the geometric crystal class of the point group of the space group where a centre of inversion is added if not already present. ; _name.category_id space_group _name.object_id Laue_class _type.purpose State _type.source Assigned _type.container Single _type.contents Text loop_ _enumeration_set.state -1 2/m mmm 4/m 4/mmm -3 -3m 6/m 6/mmm m-3 m-3m save_ save_space_group.multiplicity _definition.id '_space_group.multiplicity' _definition.update 2021-03-01 _description.text ; Number of unique symmetry elements in the space group. ; _name.category_id space_group _name.object_id multiplicity _type.purpose Number _type.source Derived _type.container Single _type.contents Integer _enumeration.range 1:192 _units.code none _method.purpose Evaluation _method.expression ; n = 0 Loop s as space_group_symop n += 1 _space_group.multiplicity = n ; save_ save_space_group.name_h-m_alt _definition.id '_space_group.name_H-M_alt' _alias.definition_id '_space_group_name_H-M_alt' _definition.update 2023-01-13 _description.text ; _space_group.name_H-M_alt allows for any Hermann-Mauguin symbol to be given. The way in which this item is used is determined by the user and in general is not intended to be interpreted by computer. It may, for example, be used to give one of the extended Hermann-Mauguin symbols given in Table 4.3.1 of International Tables for Crystallography Vol. A (1995) or a Hermann-Mauguin symbol for a conventional or unconventional setting. Each component of the space group name is separated by a space or underscore. The use of space is strongly recommended. The underscore is only retained because it was used in earlier archived files. It should not be used in new CIFs. Subscripts should appear without special symbols. Bars should be given as negative signs before the numbers to which they apply. The commonly used Hermann-Mauguin symbol determines the space group type uniquely, but a given space group type may be described by more than one Hermann-Mauguin symbol. The space group type is best described using _space_group.IT_number. The Hermann-Mauguin symbol may contain information on the choice of basis though not on the choice of origin. To define the setting uniquely use _space_group.name_Hall or list the symmetry operations. ; _name.category_id space_group _name.object_id name_H_M_alt _type.purpose Encode _type.source Recorded _type.container Single _type.contents Text loop_ _description_example.case _description_example.detail 'P 1 21/m 1' 'Space group No. 10.' 'P 2/n 2/n 2/n (origin at -1)' 'Space group No. 48 origin 2.' 'R -3 2/m' 'Space group No. 166 rhomb.' save_ save_space_group.name_h-m_alt_description _definition.id '_space_group.name_H-M_alt_description' _definition.update 2016-05-13 _description.text ; A free-text description of the code appearing in _space_group.name_H-M_alt. ; _name.category_id space_group _name.object_id name_H_M_alt_description _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text save_ save_space_group.name_h-m_full _definition.id '_space_group.name_H-M_full' loop_ _alias.definition_id _alias.deprecation_date '_symmetry.space_group_name_H-M' . '_symmetry_space_group_name_H-M' 2003-10-04 _definition.update 2024-02-14 _description.text ; The full international Hermann-Mauguin space-group symbol as defined in Section 2.2.3 and given as the second item of the second line of each of the space-group tables of Part 7 of International Tables for Crystallography Volume A (2002). Each component of the space-group name is separated by a space or an underscore character. The use of a space is strongly recommended. The underscore is only retained because it was used in old CIFs. It should not be used in new CIFs. Subscripts should appear without special symbols. Bars should be given as negative signs before the numbers to which they apply. The commonly used Hermann-Mauguin symbol determines the space-group type uniquely, but a given space-group type may be described by more than one Hermann-Mauguin symbol. The space-group type is best described using _space_group.IT_number or _space_group.name_Schoenflies. The full international Hermann-Mauguin symbol contains information about the choice of basis for monoclinic and orthorhombic space groups, but does not give information about the choice of origin. To define the setting uniquely use _space_group.name_Hall, or list the symmetry operations or generators. Ref: International Tables for Crystallography (2002). Volume A, Space-group symmetry, edited by Th. Hahn, 5th ed. Dordrecht: Kluwer Academic Publishers. ; _name.category_id space_group _name.object_id name_H_M_full _type.purpose Describe _type.source Assigned _type.container Single _type.contents Text _description_example.case 'P 21/n 21/m 21/a' _description_example.detail 'Full symbol for Pnma.' save_ save_space_group.name_h-m_ref _definition.id '_space_group.name_H-M_ref' _definition.update 2021-10-21 _description.text ; The short international Hermann-Mauguin space-group symbol as defined in Section 2.2.3 and given as the first item of each space-group table in Part 7 of International Tables for Crystallography Volume A (2002). Each component of the space-group name is separated by a space character. Subscripts appear without special symbols. Bars are given as negative signs before the numbers to which they apply. The short international Hermann-Mauguin symbol determines the space-group type uniquely. However, the space-group type is better described using _space_group.IT_number or _space_group.name_Schoenflies. The short international Hermann-Mauguin symbol contains no information on the choice of basis or origin. To define the setting uniquely use _space_group.name_Hall, or list the symmetry operations or generators. _space_group.name_H-M_alt may be used to give the Hermann-Mauguin symbol corresponding to the setting used. In the enumeration list, each possible value is identified by space-group number and Schoenflies symbol. Ref: International Tables for Crystallography (2002). Volume A, Space-group symmetry, edited by Th. Hahn, 5th ed. Dordrecht: Kluwer Academic Publishers. ; _name.category_id space_group _name.object_id name_H_M_ref _type.purpose State _type.source Assigned _type.container Single _type.contents Text _import.get [{'file':templ_enum.cif 'save':h_m_ref}] save_ save_space_group.name_hall _definition.id '_space_group.name_Hall' loop_ _alias.definition_id _alias.deprecation_date '_space_group_name_Hall' . '_symmetry_space_group_name_Hall' 2003-10-04 '_symmetry.space_group_name_Hall' . _definition.update 2023-02-13 _description.text ; Space group symbol defined by Hall. Each component of the space group name is separated by a space or an underscore. The use of space is strongly recommended because it specifies the coordinate system. The underscore in the name is only retained because it was used in earlier archived files. It should not be used in new CIFs. Ref: Hall, S. R. (1981). Acta Cryst. A37, 517-525 [See also International Tables for Crystallography, Vol. B (1993) 1.4 Appendix B] ; _name.category_id space_group _name.object_id name_Hall _type.purpose Encode _type.source Recorded _type.container Single _type.contents Text loop_ _description_example.case 'P 2ac 2n' '-R 3 2"' 'P 61 2 2 (0 0 -1)' save_ save_space_group.name_schoenflies _definition.id '_space_group.name_Schoenflies' _definition.update 2023-02-06 _description.text ; The Schoenflies symbol as listed in International Tables for Crystallography Volume A denoting the proper affine class (i.e. orientation-preserving affine class) of space groups (space-group type) to which the space group belongs. This symbol defines the space-group type independently of the coordinate system in which the space group is expressed. The symbol is given with a period, '.', separating the Schoenflies point group and the superscript. Ref: International Tables for Crystallography (2002). Volume A, Space-group symmetry, edited by Th. Hahn, 5th ed. Dordrecht: Kluwer Academic Publishers. ; _name.category_id space_group _name.object_id name_Schoenflies _type.purpose State _type.source Assigned _type.container Single _type.contents Word _description_example.case C2h.5 _description_example.detail 'Schoenflies symbol for space group No. 14.' _import.get [{'file':templ_enum.cif 'save':schoenflies}] save_ save_space_group.patterson_name_h-m _definition.id '_space_group.Patterson_name_H-M' _definition.update 2016-05-13 _description.text ; The Hermann-Mauguin symbol of the type of that centrosymmetric symmorphic space group to which the Patterson function belongs; see Table 2.2.5.1 in International Tables for Crystallography Volume A (2002). A space separates each symbol referring to different axes. Underscores may replace the spaces, but this use is discouraged. Subscripts should appear without special symbols. Bars should be given as negative signs before the number to which they apply. Ref: International Tables for Crystallography (2002). Volume A, Space-group symmetry, edited by Th. Hahn, 5th ed., Table 2.2.5.1. Dordrecht: Kluwer Academic Publishers. ; _name.category_id space_group _name.object_id Patterson_name_H_M _type.purpose Describe _type.source Assigned _type.container Single _type.contents Text loop_ _description_example.case 'P -1' 'P 2/m' 'C 2/m' 'P m m m' 'C m m m' 'I m m m' 'F m m m' 'P 4/m' 'I 4/m' 'P 4/m m m' 'I 4/m m m' 'P -3' 'R -3' 'P -3 m 1' 'R -3 m' 'P -3 1 m' 'P 6/m' 'P 6/m m m' 'P m -3' 'I m -3' 'F m -3' 'P m -3 m' 'I m -3 m' 'F m -3 m' save_ save_space_group.point_group_h-m _definition.id '_space_group.point_group_H-M' _definition.update 2016-05-13 _description.text ; The Hermann-Mauguin symbol denoting the geometric crystal class of space groups to which the space group belongs, and the geometric crystal class of point groups to which the point group of the space group belongs. ; _name.category_id space_group _name.object_id point_group_H_M _type.purpose Describe _type.source Assigned _type.container Single _type.contents Text loop_ _description_example.case -4 4/m save_ save_symmetry.cell_setting _definition.id '_symmetry.cell_setting' _definition_replaced.id 1 _definition_replaced.by '_space_group.crystal_system' _alias.definition_id '_symmetry_cell_setting' _alias.deprecation_date 2003-10-04 _definition.update 2024-02-14 _description.text ; This data item should not be used and is DEPRECATED as it is ambiguous. The original definition is as follows: The cell settings for this space-group symmetry. ; _name.category_id space_group _name.object_id deprecated_setting _type.purpose Describe _type.source Assigned _type.container Single _type.contents Text loop_ _enumeration_set.state triclinic monoclinic orthorhombic tetragonal rhombohedral trigonal hexagonal cubic save_ save_SPACE_GROUP_GENERATOR _definition.id SPACE_GROUP_GENERATOR _definition.scope Category _definition.class Loop _definition.update 2021-06-29 _description.text ; The CATEGORY of data items used to list generators for the space group ; _name.category_id SPACE_GROUP _name.object_id SPACE_GROUP_GENERATOR _category_key.name '_space_group_generator.key' save_ save_space_group_generator.key _definition.id '_space_group_generator.key' _definition.update 2023-02-03 _description.text ; Arbitrary identifier for each entry in the _space_group_generator.xyz list. ; _name.category_id space_group_generator _name.object_id key _type.purpose Key _type.source Assigned _type.container Single _type.contents Word save_ save_space_group_generator.xyz _definition.id '_space_group_generator.xyz' _definition.update 2016-05-10 _description.text ; A parsable string giving one of the symmetry generators of the space group in algebraic form. If W is a matrix representation of the rotational part of the generator defined by the positions and signs of x, y and z, and w is a column of translations defined by the fractions, an equivalent position X' is generated from a given position X by X' = WX + w. (Note: X is used to represent the bold italic x in International Tables for Crystallography Volume A, Section 5.) When a list of symmetry generators is given, it is assumed that the complete list of symmetry operations of the space group (including the identity operation) can be generated through repeated multiplication of the generators, that is, (W3, w3) is an operation of the space group if (W2,w2) and (W1,w1) [where (W1,w1) is applied first] are either operations or generators and: W3 = W2 x W1 w3 = W2 x w1 + w2. Ref: International Tables for Crystallography (2002). Volume A, Space-group symmetry, edited by Th. Hahn, 5th ed. Dordrecht: Kluwer Academic Publishers. ; _name.category_id space_group_generator _name.object_id xyz _type.purpose Encode _type.source Assigned _type.container Single _type.contents Code _description_example.case x,1/2-y,1/2+z _description_example.detail ; C glide reflection through the plane (x,1/4,z) chosen as one of the generators of the space group. ; save_ save_SPACE_GROUP_SYMOP _definition.id SPACE_GROUP_SYMOP _definition.scope Category _definition.class Loop _definition.update 2021-06-29 _description.text ; The CATEGORY of data items used to describe symmetry equivalent sites in the crystal unit cell. ; _name.category_id SPACE_GROUP _name.object_id SPACE_GROUP_SYMOP _category_key.name '_space_group_symop.id' save_ save_space_group_symop.id _definition.id '_space_group_symop.id' loop_ _alias.definition_id _alias.deprecation_date '_space_group_symop_id' . '_symmetry_equiv.pos_site_id' . '_symmetry_equiv_pos_site_id' 2003-10-04 _definition.update 2024-02-14 _description.text ; Index identifying each entry in the _space_group_symop.operation_xyz list. It is normally the sequence number of the entry in that list, and should be identified with the code 'n' in the geometry symmetry codes of the form 'n_pqr'. The identity operation (i.e. _space_group_symop.operation_xyz set to 'x,y,z') should be set to 1. ; _name.category_id space_group_symop _name.object_id id _type.purpose Number _type.source Assigned _type.container Single _type.contents Integer _enumeration.range 1:192 _units.code none _method.purpose Evaluation _method.expression ; _space_group_symop.id = Current_row(space_group_symop.id) + 1 ; save_ save_space_group_symop.operation_description _definition.id '_space_group_symop.operation_description' _definition.update 2016-05-13 _description.text ; An optional text description of a particular symmetry operation of the space group. ; _name.category_id space_group_symop _name.object_id operation_description _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text save_ save_space_group_symop.operation_xyz _definition.id '_space_group_symop.operation_xyz' loop_ _alias.definition_id _alias.deprecation_date '_space_group_symop_operation_xyz' . '_symmetry_equiv.pos_as_xyz' . '_symmetry_equiv_pos_as_xyz' 2003-10-04 _definition.update 2024-02-14 _description.text ; A parsable string giving one of the symmetry operations of the space group in algebraic form. If W is a matrix representation of the rotational part of the symmetry operation defined by the positions and signs of x, y and z, and w is a column of translations defined by fractions, an equivalent position X' is generated from a given position X by the equation X' = WX + w (Note: X is used to represent bold_italics_x in International Tables for Crystallography Vol. A, Part 5) When a list of symmetry operations is given, it must contain a complete set of coordinate representatives which generates all the operations of the space group by the addition of all primitive translations of the space group. Such representatives are to be found as the coordinates of the general-equivalent position in International Tables for Crystallography Vol. A (2002), to which it is necessary to add any centring translations shown above the general-equivalent position. That is to say, it is necessary to list explicitly all the symmetry operations required to generate all the atoms in the unit cell defined by the setting used. ; _name.category_id space_group_symop _name.object_id operation_xyz _type.purpose Encode _type.source Recorded _type.container Single _type.contents Text _description_example.case x,1/2-y,1/2+z _description_example.detail 'Glide reflection through the plane (x,1/4,z) with glide vector (1/2)c.' save_ save_space_group_symop.r _definition.id '_space_group_symop.R' _definition.update 2021-07-07 _description.text ; A matrix containing the symmetry rotation operations of a space group | r11 r12 r13 | R = | r21 r22 r23 | | r31 r32 r33 | ; _name.category_id space_group_symop _name.object_id R _type.purpose Number _type.source Derived _type.container Matrix _type.dimension '[3,3]' _type.contents Real _units.code none _method.purpose Evaluation _method.expression ; sm = _space_group_symop.Seitz_matrix _space_group_symop.R = [[sm[0,0],sm[0,1],sm[0,2]], [sm[1,0],sm[1,1],sm[1,2]], [sm[2,0],sm[2,1],sm[2,2]]] ; save_ save_space_group_symop.rt _definition.id '_space_group_symop.RT' _definition.update 2021-03-03 _description.text ; The TRANSPOSE of the symmetry rotation matrix representing the point group operations of the space group | r11 r21 r31 | RT = | r12 r22 r32 | | r13 r23 r33 | ; _name.category_id space_group_symop _name.object_id RT _type.purpose Number _type.source Derived _type.container Matrix _type.dimension '[3,3]' _type.contents Real _units.code none _method.purpose Evaluation _method.expression ; _space_group_symop.RT = Transpose (_space_group_symop.R) ; save_ save_space_group_symop.seitz_matrix _definition.id '_space_group_symop.Seitz_matrix' _definition.update 2021-03-01 _description.text ; A matrix containing the symmetry operations of a space group in 4x4 Seitz format. | r11 r12 r13 t1 | | R T | | r21 r22 r23 t2 | | 0 1 | | r31 r32 r33 t3 | | 0 0 0 1 | ; _name.category_id space_group_symop _name.object_id Seitz_matrix _type.purpose Number _type.source Derived _type.container Matrix _type.dimension '[4,4]' _type.contents Real _units.code none _method.purpose Evaluation _method.expression ; _space_group_symop.Seitz_matrix = SeitzFromJones (_space_group_symop.operation_xyz) ; save_ save_space_group_symop.t _definition.id '_space_group_symop.T' _definition.update 2021-03-01 _description.text ; A vector containing the symmetry translation operations of a space group. ; _name.category_id space_group_symop _name.object_id T _type.purpose Number _type.source Derived _type.container Matrix _type.dimension '[3]' _type.contents Real _units.code none _method.purpose Evaluation _method.expression ; sm = _space_group_symop.Seitz_matrix _space_group_symop.T = [sm[0,3],sm[1,3],sm[2,3]] ; save_ save_SPACE_GROUP_WYCKOFF _definition.id SPACE_GROUP_WYCKOFF _definition.scope Category _definition.class Loop _definition.update 2023-01-13 _description.text ; Contains information about Wyckoff positions of a space group. Only one site can be given for each special position, but the remainder can be generated by applying the symmetry operations stored in _space_group_symop.operation_xyz. ; _name.category_id SPACE_GROUP _name.object_id SPACE_GROUP_WYCKOFF _category_key.name '_space_group_Wyckoff.id' save_ save_space_group_wyckoff.coords_xyz _definition.id '_space_group_Wyckoff.coords_xyz' _definition.update 2014-06-12 _description.text ; Coordinates of one site of a Wyckoff position expressed in terms of its fractional coordinates (x,y,z) in the unit cell. To generate the coordinates of all sites of this Wyckoff position, it is necessary to multiply these coordinates by the symmetry operations stored in _space_group_symop.operation_xyz. ; _name.category_id space_group_Wyckoff _name.object_id coords_xyz _type.purpose Encode _type.source Assigned _type.container Single _type.contents Code _description_example.case x,1/2,0 _description_example.detail 'Coordinates of Wyckoff site with 2.. symmetry.' save_ save_space_group_wyckoff.id _definition.id '_space_group_Wyckoff.id' _definition.update 2023-09-12 _description.text ; An arbitrary code that is unique to a particular Wyckoff position. ; _name.category_id space_group_Wyckoff _name.object_id id _type.purpose Key _type.source Assigned _type.container Single _type.contents Word save_ save_space_group_wyckoff.letter _definition.id '_space_group_Wyckoff.letter' _definition.update 2023-06-14 _description.text ; The Wyckoff letter associated with this position, as given in International Tables for Crystallography Volume A. The enumeration values '\a' and α are equivalent, and correspond to the Greek letter 'alpha' used in International Tables. Ref: International Tables for Crystallography (2002). Volume A, Space-group symmetry, edited by Th. Hahn, 5th ed. Dordrecht: Kluwer Academic Publishers. ; _name.category_id space_group_Wyckoff _name.object_id letter _type.purpose State _type.source Assigned _type.container Single _type.contents Text _import.get [{'file':templ_enum.cif 'save':wyckoff_letter}] save_ save_space_group_wyckoff.multiplicity _definition.id '_space_group_Wyckoff.multiplicity' _definition.update 2021-08-19 _description.text ; The multiplicity of this Wyckoff position as given in International Tables Volume A. It is the number of equivalent sites per conventional unit cell. Ref: International Tables for Crystallography (2002). Volume A, Space-group symmetry, edited by Th. Hahn, 5th ed. Dordrecht: Kluwer Academic Publishers. ; _name.category_id space_group_Wyckoff _name.object_id multiplicity _type.purpose Number _type.source Assigned _type.container Single _type.contents Integer _enumeration.range 1:192 _units.code none save_ save_space_group_wyckoff.site_symmetry _definition.id '_space_group_Wyckoff.site_symmetry' _definition.update 2014-06-12 _description.text ; The subgroup of the space group that leaves the point fixed. It is isomorphic to a subgroup of the point group of the space group. The site-symmetry symbol indicates the symmetry in the symmetry direction determined by the Hermann-Mauguin symbol of the space group (see International Tables for Crystallography Volume A, Section 2.2.12). Ref: International Tables for Crystallography (2002). Volume A, Space-group symmetry, edited by Th. Hahn, 5th ed. Dordrecht: Kluwer Academic Publishers. ; _name.category_id space_group_Wyckoff _name.object_id site_symmetry _type.purpose Encode _type.source Assigned _type.container Single _type.contents Code loop_ _description_example.case _description_example.detail 2.22 ; Position 2b in space group No. 94, P 42 21 2. ; 42.2 ; Position 6b in space group No. 222, P n -3 n. ; 2.. ; 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. ; save_ save_MODEL _definition.id MODEL _definition.scope Category _definition.class Set _definition.update 2024-05-15 _description.text ; Items in the MODEL Category specify data for the crystal structure postulated and modelled from the atomic coordinates derived and refined from the diffraction information. The structural model is described principally in terms of the geometry of the 'connected' atom sites and the crystal symmetry in which they reside. ; _name.category_id CIF_CORE_HEAD _name.object_id MODEL save_ save_GEOM _definition.id GEOM _definition.scope Category _definition.class Set _definition.update 2012-11-22 _description.text ; The CATEGORY of data items used to specify the geometry of the structural model as derived from the atomic sites. The geometry is expressed in terms of the interatomic angles (GEOM_ANGLE data), covalent bond distances (GEOM_BOND data), contact distances (GEOM_CONTACT data), hydrogen bonds (GEOM_HBOND data) and torsion geometry (GEOM_TORSION data). Geometry data are usually redundant, in that they can be calculated from other more fundamental quantities in the data block. However, they serve the dual purposes of providing a check on the correctness of both sets of data and of enabling the most important geometric data to be identified for publication by setting the appropriate publication flag. ; _name.category_id MODEL _name.object_id GEOM save_ save_geom.bond_distance_incr _definition.id '_geom.bond_distance_incr' _definition.update 2012-11-22 _description.text ; Increment added to the bond radii for the atomic species to specify the maximum permitted "bonded" distance between two atom sites. ; _name.category_id geom _name.object_id bond_distance_incr _type.purpose Number _type.source Assigned _type.container Single _type.contents Real _units.code angstroms save_ save_geom.bond_distance_min _definition.id '_geom.bond_distance_min' _definition.update 2012-11-22 _description.text ; Minimum permitted "bonded" distance between two atom sites. ; _name.category_id geom _name.object_id bond_distance_min _type.purpose Number _type.source Assigned _type.container Single _type.contents Real _units.code angstroms save_ save_geom.contact_distance_incr _definition.id '_geom.contact_distance_incr' _definition.update 2012-11-22 _description.text ; Increment added to the bond radii for the atomic species to specify the maximum permitted "contact" distance between two "non-bonded" atom sites. ; _name.category_id geom _name.object_id contact_distance_incr _type.purpose Number _type.source Assigned _type.container Single _type.contents Real _units.code angstroms save_ save_geom.contact_distance_min _definition.id '_geom.contact_distance_min' _definition.update 2012-11-22 _description.text ; Minimum permitted "contact" distance between two "non-bonded" atom sites. ; _name.category_id geom _name.object_id contact_distance_min _type.purpose Number _type.source Assigned _type.container Single _type.contents Real _units.code angstroms save_ save_geom.special_details _definition.id '_geom.special_details' loop_ _alias.definition_id '_geom_special_details' '_geom.details' _definition.update 2012-11-22 _description.text ; Description of geometry information not covered by the existing data names in the geometry categories, such as least-squares planes. ; _name.category_id geom _name.object_id special_details _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text save_ save_GEOM_ANGLE _definition.id GEOM_ANGLE _definition.scope Category _definition.class Loop _definition.update 2021-06-29 _description.text ; The CATEGORY of data items used to specify the geometry angles in the structural model as derived from the atomic sites. ; _name.category_id GEOM _name.object_id GEOM_ANGLE loop_ _category_key.name '_geom_angle.atom_site_label_1' '_geom_angle.atom_site_label_2' '_geom_angle.atom_site_label_3' '_geom_angle.site_symmetry_1' '_geom_angle.site_symmetry_2' '_geom_angle.site_symmetry_3' _method.purpose Evaluation _method.expression ; dmin = _geom.bond_distance_min Loop m1 as model_site :i { # loop vertex model site rad1 = m1.radius_bond + _geom.bond_distance_incr Loop m2 as model_site :j { # loop first target site If (i==j or m1.mole_index != m2.mole_index) Next v1 = m2.Cartn_xyz - m1.Cartn_xyz d1 = Norm (v1) If (d1(rad1+m2.radius_bond)) Next rad2 = m2.radius_bond + _geom.bond_distance_incr Loop m3 as model_site :k>j { # loop second target site If (i==k or m1.mole_index != m3.mole_index) Next v2 = m3.Cartn_xyz - m1.Cartn_xyz d2 = Norm (v2) If (d2(rad2+m3.radius_bond)) Next angle = Acosd ( v1*v2 / (d1*d2) ) geom_angle( .atom_site_label_1 = m2.label, .atom_site_label_2 = m1.label, .atom_site_label_3 = m3.label, .site_symmetry_1 = m2.symop, .site_symmetry_2 = m1.symop, .site_symmetry_3 = m3.symop, .distances = List ( d1, d2 ), .value = angle ) } } } ; save_ save_geom_angle.atom_site_label_1 _definition.id '_geom_angle.atom_site_label_1' loop_ _alias.definition_id '_geom_angle_atom_site_label_1' '_geom_angle.atom_site_id_1' _name.category_id geom_angle _name.object_id atom_site_label_1 _import.get [{'file':templ_attr.cif 'save':atom_site_id}] save_ save_geom_angle.atom_site_label_2 _definition.id '_geom_angle.atom_site_label_2' loop_ _alias.definition_id '_geom_angle_atom_site_label_2' '_geom_angle.atom_site_id_2' _definition.update 2019-04-03 _description.text ; The unique identifier for the vertex atom of the angle. ; _name.category_id geom_angle _name.object_id atom_site_label_2 _name.linked_item_id '_atom_site.label' _type.purpose Link _type.source Assigned _type.container Single _type.contents Word save_ save_geom_angle.atom_site_label_3 _definition.id '_geom_angle.atom_site_label_3' loop_ _alias.definition_id '_geom_angle_atom_site_label_3' '_geom_angle.atom_site_id_3' _name.category_id geom_angle _name.object_id atom_site_label_3 _import.get [{'file':templ_attr.cif 'save':atom_site_id}] save_ save_geom_angle.distances _definition.id '_geom_angle.distances' _definition.update 2012-11-22 _description.text ; The pair of distances between sites 1 - 2 and 2 - 3. ; _name.category_id geom_angle _name.object_id distances _type.purpose Measurand _type.source Derived _type.container List _type.dimension '[2]' _type.contents Real _units.code angstroms save_ save_geom_angle.distances_su _definition.id '_geom_angle.distances_su' _definition.update 2023-07-01 _description.text ; Standard uncertainty of _geom_angle.distances. ; _name.category_id geom_angle _name.object_id distances_su _name.linked_item_id '_geom_angle.distances' _type.purpose SU _type.source Related _type.container List _type.dimension '[2]' _type.contents Real _units.code angstroms save_ save_geom_angle.id _definition.id '_geom_angle.id' _definition.update 2023-02-02 _description.text ; An arbitrary, unique identifier for the angle formed by the three atoms. ; _name.category_id geom_angle _name.object_id id _type.purpose Key _type.source Derived _type.container Single _type.contents Word save_ save_geom_angle.publ_flag _definition.id '_geom_angle.publ_flag' _alias.definition_id '_geom_angle_publ_flag' _definition.update 2012-11-22 _description.text ; Code signals if the angle is referred to in a publication or should be placed in a table of significant angles. ; _name.category_id geom_angle _name.object_id publ_flag _type.purpose State _type.source Assigned _type.container Single _type.contents Text loop_ _enumeration_set.state _enumeration_set.detail no 'Do not include angle in special list.' n 'Abbreviation for "no".' yes 'Do include angle in special list.' y 'Abbreviation for "yes".' _enumeration.default no save_ save_geom_angle.site_symmetry_1 _definition.id '_geom_angle.site_symmetry_1' _alias.definition_id '_geom_angle_site_symmetry_1' _name.category_id geom_angle _name.object_id site_symmetry_1 _import.get [{'file':templ_attr.cif 'save':site_symmetry}] save_ save_geom_angle.site_symmetry_2 _definition.id '_geom_angle.site_symmetry_2' _alias.definition_id '_geom_angle_site_symmetry_2' _name.category_id geom_angle _name.object_id site_symmetry_2 _import.get [{'file':templ_attr.cif 'save':site_symmetry}] save_ save_geom_angle.site_symmetry_3 _definition.id '_geom_angle.site_symmetry_3' _alias.definition_id '_geom_angle_site_symmetry_3' _name.category_id geom_angle _name.object_id site_symmetry_3 _import.get [{'file':templ_attr.cif 'save':site_symmetry}] save_ save_geom_angle.value _definition.id '_geom_angle.value' _alias.definition_id '_geom_angle' _definition.update 2020-03-13 _description.text ; Angle defined by the atoms located at atom_site_x/site_symmetry_x for x = 1,2,3. The vertex atom is at site x = 2. ; _name.category_id geom_angle _name.object_id value _type.purpose Measurand _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0:180.0 _units.code degrees _method.purpose Evaluation _method.expression ; With a as geom_angle xc = List() bundle = [[a.site_symmetry_1,a.atom_site_label_1], [a.site_symmetry_2,a.atom_site_label_2], [a.site_symmetry_3.a.atom_site_label_3]] for symop,label in bundle { xf = SymEquiv(symop, _atom_site[label].fract_xyz) xc ++= _atom_sites_Cartn_transform.matrix * xf } v1,v2 = xc[0]-xc[1], xc[2]-xc[1] _geom_angle.value = Acosd ( v1 * v2 / ( Norm (v1) * Norm (v2) ) ) ; save_ save_geom_angle.value_su _definition.id '_geom_angle.value_su' loop_ _alias.definition_id '_geom_angle_su' '_geom_angle.value_esd' _definition.update 2021-03-03 _description.text ; Standard uncertainty of _geom_angle.value. ; _name.category_id geom_angle _name.object_id value_su _name.linked_item_id '_geom_angle.value' _units.code degrees _import.get [{'file':templ_attr.cif 'save':general_su}] save_ save_GEOM_BOND _definition.id GEOM_BOND _definition.scope Category _definition.class Loop _definition.update 2021-06-29 _description.text ; The CATEGORY of data items used to specify the geometry bonds in the structural model as derived from the atomic sites. ; _name.category_id GEOM _name.object_id GEOM_BOND loop_ _category_key.name '_geom_bond.atom_site_label_1' '_geom_bond.atom_site_label_2' '_geom_bond.site_symmetry_1' '_geom_bond.site_symmetry_2' _method.purpose Evaluation _method.expression ; dmin = _geom.bond_distance_min Loop m1 as model_site :i { rad = m1.radius_bond + _geom.bond_distance_incr Loop m2 as model_site :j { If (i==j or m1.mole_index != m2.mole_index) Next d = Norm (m1.Cartn_xyz - m2.Cartn_xyz) If (d(rad+m2.radius_bond)) Next geom_bond( .atom_site_label_1 = m1.label, .atom_site_label_2 = m2.label, .site_symmetry_1 = m1.symop, .site_symmetry_2 = m2.symop, .distance = d ) } } ; save_ save_geom_bond.atom_site_label_1 _definition.id '_geom_bond.atom_site_label_1' loop_ _alias.definition_id '_geom_bond_atom_site_label_1' '_geom_bond.atom_site_id_1' _name.category_id geom_bond _name.object_id atom_site_label_1 _import.get [{'file':templ_attr.cif 'save':atom_site_id}] save_ save_geom_bond.atom_site_label_2 _definition.id '_geom_bond.atom_site_label_2' loop_ _alias.definition_id '_geom_bond_atom_site_label_2' '_geom_bond.atom_site_id_2' _name.category_id geom_bond _name.object_id atom_site_label_2 _import.get [{'file':templ_attr.cif 'save':atom_site_id}] save_ save_geom_bond.distance _definition.id '_geom_bond.distance' loop_ _alias.definition_id '_geom_bond_distance' '_geom_bond.dist' _definition.update 2012-12-14 _description.text ; Intramolecular bond distance between the sites identified by _geom_bond.id ; _name.category_id geom_bond _name.object_id distance _type.purpose Measurand _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0: _units.code angstroms _method.purpose Evaluation _method.expression ; With b as geom_bond xc = List() For [label,symop] in [[b.atom_site_label_1,b.site_symmetry_1], [b.atom_site_label_2,b.site_symmetry_2]] { xf = SymEquiv(symop, _atom_site[label].fract_xyz) xc ++= _atom_sites_Cartn_transform.matrix * xf } _geom_bond.distance = Norm ( xc[0] - xc[1] ) ; save_ save_geom_bond.distance_su _definition.id '_geom_bond.distance_su' loop_ _alias.definition_id '_geom_bond_distance_su' '_geom_bond.dist_esd' _definition.update 2021-03-03 _description.text ; Standard uncertainty of _geom_bond.distance. ; _name.category_id geom_bond _name.object_id distance_su _name.linked_item_id '_geom_bond.distance' _units.code angstroms _import.get [{'file':templ_attr.cif 'save':general_su}] save_ save_geom_bond.id _definition.id '_geom_bond.id' _definition.update 2023-02-02 _description.text ; Unique identifier for the bond. ; _name.category_id geom_bond _name.object_id id _type.purpose Key _type.source Derived _type.container Single _type.contents Word save_ save_geom_bond.multiplicity _definition.id '_geom_bond.multiplicity' _alias.definition_id '_geom_bond_multiplicity' _definition.update 2021-03-01 _description.text ; The number of times the given bond appears in the environment of the atoms labelled _geom_bond.atom_site_label_1. In cases where the full list of bonds is given, one of the series of equivalent bonds may be assigned the appropriate multiplicity while the others are assigned a value of 0. ; _name.category_id geom_bond _name.object_id multiplicity _type.purpose Number _type.source Derived _type.container Single _type.contents Integer _enumeration.range 0: _units.code none save_ save_geom_bond.publ_flag _definition.id '_geom_bond.publ_flag' _alias.definition_id '_geom_bond_publ_flag' _definition.update 2012-11-22 _description.text ; This code signals whether the angle is referred to in a publication or should be placed in a table of significant angles. ; _name.category_id geom_bond _name.object_id publ_flag _type.purpose State _type.source Assigned _type.container Single _type.contents Text loop_ _enumeration_set.state _enumeration_set.detail no 'Do not include bond in special list.' n 'Abbreviation for "no".' yes 'Do include bond in special list.' y 'Abbreviation for "yes".' _enumeration.default no save_ save_geom_bond.site_symmetry_1 _definition.id '_geom_bond.site_symmetry_1' _alias.definition_id '_geom_bond_site_symmetry_1' _name.category_id geom_bond _name.object_id site_symmetry_1 _import.get [{'file':templ_attr.cif 'save':site_symmetry}] save_ save_geom_bond.site_symmetry_2 _definition.id '_geom_bond.site_symmetry_2' _alias.definition_id '_geom_bond_site_symmetry_2' _name.category_id geom_bond _name.object_id site_symmetry_2 _import.get [{'file':templ_attr.cif 'save':site_symmetry}] save_ save_geom_bond.valence _definition.id '_geom_bond.valence' _alias.definition_id '_geom_bond_valence' _definition.update 2012-12-11 _description.text ; Bond valence calculated from the bond distance. ; _name.category_id geom_bond _name.object_id valence _type.purpose Measurand _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0: _units.code electrons save_ save_geom_bond.valence_su _definition.id '_geom_bond.valence_su' _definition.update 2023-07-01 _description.text ; Standard uncertainty of _geom_bond.valence. ; _name.category_id geom_bond _name.object_id valence_su _name.linked_item_id '_geom_bond.valence' _units.code electrons _import.get [{'file':templ_attr.cif 'save':general_su}] save_ save_GEOM_CONTACT _definition.id GEOM_CONTACT _definition.scope Category _definition.class Loop _definition.update 2021-06-29 _description.text ; The CATEGORY of data items used to specify the interatomic contact distances in the structural model. ; _name.category_id GEOM _name.object_id GEOM_CONTACT loop_ _category_key.name '_geom_contact.atom_site_label_1' '_geom_contact.atom_site_label_2' '_geom_contact.site_symmetry_1' '_geom_contact.site_symmetry_2' _method.purpose Evaluation _method.expression ; Loop m1 as model_site { rb = m1.radius_bond + _geom.bond_distance_incr rc = m1.radius_contact + _geom.contact_distance_incr Loop m2 as model_site { If (m2.symop != '1_555') Next radb = rb + m2.radius_bond radc = rc + m2.radius_contact label = m2.label Loop s as space_group_symop :ns { axyz = s.R * m2.fract_xyz + s.T Do i = -2,2 { Do j = -2,2 { Do k = -2,2 { # cell translations tran = List ([i,j,k]) bxyz = axyz + tran cxyz = _atom_sites_Cartn_transform.matrix * bxyz d = Norm (cxyz - m1.Cartn_xyz) If (d < radb or d > radc) Next geom_contact( .atom_site_label_1 = m1.label, .site_symmetry_1 = m1.symop, .atom_site_label_2 = label, .site_symmetry_2 = Symop(ns+1,tran), .distance = d ) } } } } } } ; save_ save_geom_contact.atom_site_label_1 _definition.id '_geom_contact.atom_site_label_1' loop_ _alias.definition_id '_geom_contact_atom_site_label_1' '_geom_contact.atom_site_id_1' _name.category_id geom_contact _name.object_id atom_site_label_1 _import.get [{'file':templ_attr.cif 'save':atom_site_id}] save_ save_geom_contact.atom_site_label_2 _definition.id '_geom_contact.atom_site_label_2' loop_ _alias.definition_id '_geom_contact_atom_site_label_2' '_geom_contact.atom_site_id_2' _name.category_id geom_contact _name.object_id atom_site_label_2 _import.get [{'file':templ_attr.cif 'save':atom_site_id}] save_ save_geom_contact.distance _definition.id '_geom_contact.distance' loop_ _alias.definition_id '_geom_contact_distance' '_geom_contact.dist' _definition.update 2019-07-25 _description.text ; Intermolecular distance between the atomic sites identified by _geom_contact.id ; _name.category_id geom_contact _name.object_id distance _type.purpose Measurand _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0: _units.code angstroms _method.purpose Evaluation _method.expression ; With c as geom_contact xc = List() For [label,symop] in [[c.atom_site_label_1,c.site_symmetry_1, c.atom_site_label_2,c.site_symmetry_2]] { xf = SymEquiv(symop, _atom_site[label].fract_xyz) xc ++= _atom_sites_Cartn_transform.matrix * xf } _geom_contact.distance = Norm ( xc[0] - xc[1] ) ; save_ save_geom_contact.distance_su _definition.id '_geom_contact.distance_su' loop_ _alias.definition_id '_geom_contact_distance_su' '_geom_contact.dist_esd' _definition.update 2021-03-03 _description.text ; Standard uncertainty of _geom_contact.distance. ; _name.category_id geom_contact _name.object_id distance_su _name.linked_item_id '_geom_contact.distance' _units.code angstroms _import.get [{'file':templ_attr.cif 'save':general_su}] save_ save_geom_contact.id _definition.id '_geom_contact.id' _definition.update 2023-02-02 _description.text ; An identifier for the contact that is unique within the loop. ; _name.category_id geom_contact _name.object_id id _type.purpose Key _type.source Derived _type.container Single _type.contents Word save_ save_geom_contact.publ_flag _definition.id '_geom_contact.publ_flag' _alias.definition_id '_geom_contact_publ_flag' _definition.update 2012-11-22 _description.text ; This code signals whether the contact distance is referred to in a publication or should be placed in a list of significant contact distances. ; _name.category_id geom_contact _name.object_id publ_flag _type.purpose State _type.source Assigned _type.container Single _type.contents Text loop_ _enumeration_set.state _enumeration_set.detail no 'Do not include distance in special list.' n 'Abbreviation for "no".' yes 'Do include distance in special list.' y 'Abbreviation for "yes".' _enumeration.default no save_ save_geom_contact.site_symmetry_1 _definition.id '_geom_contact.site_symmetry_1' _alias.definition_id '_geom_contact_site_symmetry_1' _name.category_id geom_contact _name.object_id site_symmetry_1 _import.get [{'file':templ_attr.cif 'save':site_symmetry}] save_ save_geom_contact.site_symmetry_2 _definition.id '_geom_contact.site_symmetry_2' _alias.definition_id '_geom_contact_site_symmetry_2' _name.category_id geom_contact _name.object_id site_symmetry_2 _import.get [{'file':templ_attr.cif 'save':site_symmetry}] save_ save_GEOM_HBOND _definition.id GEOM_HBOND _definition.scope Category _definition.class Loop _definition.update 2021-06-29 _description.text ; The CATEGORY of data items used to specify the hydrogen bond distances in the structural model as derived from atomic sites. ; _name.category_id GEOM _name.object_id GEOM_HBOND loop_ _category_key.name '_geom_hbond.atom_site_label_D' '_geom_hbond.atom_site_label_H' '_geom_hbond.atom_site_label_A' '_geom_hbond.site_symmetry_D' '_geom_hbond.site_symmetry_H' '_geom_hbond.site_symmetry_A' save_ save_geom_hbond.angle_dha _definition.id '_geom_hbond.angle_DHA' _alias.definition_id '_geom_hbond_angle_DHA' _definition.update 2020-03-13 _description.text ; Angle subtended by the sites identified by _geom_hbond.id. The hydrogen at site H is at the apex of the angle. ; _name.category_id geom_hbond _name.object_id angle_DHA _type.purpose Measurand _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0:180.0 _units.code degrees _method.purpose Evaluation _method.expression ; With a as geom_hbond xc = List() bundle = [[ a.atom_site_label_D, a.site_symmetry_D ], [ a.atom_site_label_H, a.site_symmetry_H ], [ a.atom_site_label_A, a.site_symmetry_A ]] For [label,symop] in bundle { xf = SymEquiv(symop, _atom_site[label].fract_xyz) xc ++= _atom_sites_Cartn_transform.matrix * xf } v1,v2 = xc[0]-xc[1], xc[2]-xc[1] _geom_hbond.angle_DHA = Acosd ( v1 * v2 / ( Norm (v1) * Norm (v2) ) ) ; save_ save_geom_hbond.angle_dha_su _definition.id '_geom_hbond.angle_DHA_su' loop_ _alias.definition_id '_geom_hbond_angle_DHA_su' '_geom_hbond.angle_DHA_esd' _definition.update 2021-03-03 _description.text ; Standard uncertainty of _geom_hbond.angle_DHA. ; _name.category_id geom_hbond _name.object_id angle_DHA_su _name.linked_item_id '_geom_hbond.angle_DHA' _units.code degrees _import.get [{'file':templ_attr.cif 'save':general_su}] save_ save_geom_hbond.atom_site_label_a _definition.id '_geom_hbond.atom_site_label_A' loop_ _alias.definition_id '_geom_hbond_atom_site_label_A' '_geom_hbond.atom_site_id_A' _name.category_id geom_hbond _name.object_id atom_site_label_A _import.get [{'file':templ_attr.cif 'save':atom_site_id}] save_ save_geom_hbond.atom_site_label_d _definition.id '_geom_hbond.atom_site_label_D' loop_ _alias.definition_id '_geom_hbond_atom_site_label_D' '_geom_hbond.atom_site_id_D' _name.category_id geom_hbond _name.object_id atom_site_label_D _import.get [{'file':templ_attr.cif 'save':atom_site_id}] save_ save_geom_hbond.atom_site_label_h _definition.id '_geom_hbond.atom_site_label_H' loop_ _alias.definition_id '_geom_hbond_atom_site_label_H' '_geom_hbond.atom_site_id_H' _name.category_id geom_hbond _name.object_id atom_site_label_H _import.get [{'file':templ_attr.cif 'save':atom_site_id}] save_ save_geom_hbond.distance_da _definition.id '_geom_hbond.distance_DA' loop_ _alias.definition_id '_geom_hbond_distance_DA' '_geom_hbond.dist_DA' _definition.update 2012-12-14 _description.text ; The set of data items which specify the distance between the three atom sites identified by _geom_hbond.id. ; _name.category_id geom_hbond _name.object_id distance_DA _type.purpose Measurand _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0: _units.code angstroms _method.purpose Evaluation _method.expression ; with g as geom_hbond l,s = g.atom_site_label_D, g.site_symmetry_D d_pos = SymEquiv(s, _atom_site[l].fract_xyz) d_pos = _atom_sites_Cartn_transform.matrix * d_pos l,s = g.atom_site_label_A,g.site_symmetry_A a_pos = SymEquiv(s, _atom_site[l].fract_xyz) a_pos = _atom_sites_Cartn_transform.matrix * a_pos _geom_hbond.distance_DA = Norm ( a_pos - d_pos ) ; save_ save_geom_hbond.distance_da_su _definition.id '_geom_hbond.distance_DA_su' loop_ _alias.definition_id '_geom_hbond_distance_DA_su' '_geom_hbond.dist_DA_esd' _definition.update 2021-03-03 _description.text ; Standard uncertainty of _geom_hbond.distance_DA. ; _name.category_id geom_hbond _name.object_id distance_DA_su _name.linked_item_id '_geom_hbond.distance_DA' _units.code angstroms _import.get [{'file':templ_attr.cif 'save':general_su}] save_ save_geom_hbond.distance_dh _definition.id '_geom_hbond.distance_DH' loop_ _alias.definition_id '_geom_hbond_distance_DH' '_geom_hbond.dist_DH' _definition.update 2012-12-14 _description.text ; The set of data items which specify the distance between the three atom sites identified by _geom_hbond.id. ; _name.category_id geom_hbond _name.object_id distance_DH _type.purpose Measurand _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0: _units.code angstroms _method.purpose Evaluation _method.expression ; with g as geom_hbond l,s = g.atom_site_label_D, g.site_symmetry_D d_pos = SymEquiv(s, _atom_site[l].fract_xyz) d_pos = _atom_sites_Cartn_transform.matrix * d_pos l,s = g.atom_site_label_H,g.site_symmetry_H h_pos = SymEquiv(s, _atom_site[l].fract_xyz) h_pos = _atom_sites_Cartn_transform.matrix * h_pos _geom_hbond.distance_DH = Norm ( h_pos - d_pos ) ; save_ save_geom_hbond.distance_dh_su _definition.id '_geom_hbond.distance_DH_su' loop_ _alias.definition_id '_geom_hbond_distance_DH_su' '_geom_hbond.dist_DH_esd' _definition.update 2021-03-03 _description.text ; Standard uncertainty of _geom_hbond.distance_DH. ; _name.category_id geom_hbond _name.object_id distance_DH_su _name.linked_item_id '_geom_hbond.distance_DH' _units.code angstroms _import.get [{'file':templ_attr.cif 'save':general_su}] save_ save_geom_hbond.distance_ha _definition.id '_geom_hbond.distance_HA' loop_ _alias.definition_id '_geom_hbond_distance_HA' '_geom_hbond.dist_HA' _definition.update 2012-12-14 _description.text ; The set of data items which specify the distance between the three atom sites identified by _geom_hbond.id. ; _name.category_id geom_hbond _name.object_id distance_HA _type.purpose Measurand _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0: _units.code angstroms _method.purpose Evaluation _method.expression ; with g as geom_hbond l,s = g.atom_site_label_A, g.site_symmetry_A a_pos = SymEquiv(s, _atom_site[l].fract_xyz) a_pos = _atom_sites_Cartn_transform.matrix * a_pos l,s = g.atom_site_label_H,g.site_symmetry_H h_pos = SymEquiv(s, _atom_site[l].fract_xyz) h_pos = _atom_sites_Cartn_transform.matrix * h_pos _geom_hbond.distance_HA = Norm ( h_pos - a_pos ) ; save_ save_geom_hbond.distance_ha_su _definition.id '_geom_hbond.distance_HA_su' loop_ _alias.definition_id '_geom_hbond_distance_HA_su' '_geom_hbond.dist_HA_esd' _definition.update 2021-03-03 _description.text ; Standard uncertainty of _geom_hbond.distance_HA. ; _name.category_id geom_hbond _name.object_id distance_HA_su _name.linked_item_id '_geom_hbond.distance_HA' _units.code angstroms _import.get [{'file':templ_attr.cif 'save':general_su}] save_ save_geom_hbond.id _definition.id '_geom_hbond.id' _definition.update 2023-02-02 _description.text ; An identifier for the hydrogen bond that is unique within the loop. ; _name.category_id geom_hbond _name.object_id id _type.purpose Key _type.source Derived _type.container Single _type.contents Word save_ save_geom_hbond.publ_flag _definition.id '_geom_hbond.publ_flag' _alias.definition_id '_geom_hbond_publ_flag' _definition.update 2012-11-22 _description.text ; This code signals whether the hydrogen-bond information is referred to in a publication or should be placed in a table of significant hydrogen-bond geometry. ; _name.category_id geom_hbond _name.object_id publ_flag _type.purpose State _type.source Assigned _type.container Single _type.contents Text loop_ _enumeration_set.state _enumeration_set.detail no 'Do not include bond in special list.' n 'Abbreviation for "no".' yes 'Do include bond in special list.' y 'Abbreviation for "yes".' _enumeration.default no save_ save_geom_hbond.site_symmetry_a _definition.id '_geom_hbond.site_symmetry_A' _alias.definition_id '_geom_hbond_site_symmetry_A' _name.category_id geom_hbond _name.object_id site_symmetry_A _import.get [{'file':templ_attr.cif 'save':site_symmetry}] save_ save_geom_hbond.site_symmetry_d _definition.id '_geom_hbond.site_symmetry_D' _alias.definition_id '_geom_hbond_site_symmetry_D' _name.category_id geom_hbond _name.object_id site_symmetry_D _import.get [{'file':templ_attr.cif 'save':site_symmetry}] save_ save_geom_hbond.site_symmetry_h _definition.id '_geom_hbond.site_symmetry_H' _alias.definition_id '_geom_hbond_site_symmetry_H' _name.category_id geom_hbond _name.object_id site_symmetry_H _import.get [{'file':templ_attr.cif 'save':site_symmetry}] save_ save_GEOM_TORSION _definition.id GEOM_TORSION _definition.scope Category _definition.class Loop _definition.update 2021-06-29 _description.text ; The CATEGORY of data items used to specify the torsion angles in the structural model as derived from the atomic sites. ; _name.category_id GEOM _name.object_id GEOM_TORSION loop_ _category_key.name '_geom_torsion.atom_site_label_1' '_geom_torsion.atom_site_label_2' '_geom_torsion.atom_site_label_3' '_geom_torsion.atom_site_label_4' '_geom_torsion.site_symmetry_1' '_geom_torsion.site_symmetry_2' '_geom_torsion.site_symmetry_3' '_geom_torsion.site_symmetry_4' _method.purpose Evaluation _method.expression ; dmin = _geom.bond_distance_min Loop m1 as model_site :i { rad1 = m1.radius_bond + _geom.bond_distance_incr Loop m2 as model_site :j { If (i==j or m2.mole_index!=m1.mole_index) Next v21 = m1.Cartn_xyz - m2.Cartn_xyz d21 = Norm (v21) If (d21 < dmin or d21 > (rad1+m2.radius_bond)) Next rad2 = m2.radius_bond + _geom.bond_distance_incr Loop m3 as model_site :k { If (k==i or k==j or m3.mole_index!=m2.mole_index) Next v23 = m3.Cartn_xyz - m2.Cartn_xyz d23 = Norm (v23) If (d23 < dmin or d23 > (rad2+m3.radius_bond)) Next rad3 = m3.radius_bond + _geom.bond_distance_incr Loop m4 as model_site :l { If (l==k or l==j or l==i or m4.mole_index!=m3.mole_index) Next v34 = m4.Cartn_xyz - m3.Cartn_xyz d34 = Norm (v34) If (d34 < dmin or d34 > (rad3+m4.radius_bond)) Next u1 = v21 ^ v23 u2 = v34 ^ v23 angle = Acosd ( u1 * u2 / ( Norm(u1) * Norm(u2) ) ) If ( (u1^u2)*v23 < 0 ) angle = -angle geom_torsion( .atom_site_label_1 = m1.label, .atom_site_label_2 = m2.label, .atom_site_label_3 = m3.label, .atom_site_label_4 = m4.label, .site_symmetry_1 = m1.symop, .site_symmetry_2 = m2.symop, .site_symmetry_3 = m3.symop, .site_symmetry_4 = m4.symop, .distances = List ( d21,d23,d34 ), .angle = angle ) } } } } ; save_ save_geom_torsion.angle _definition.id '_geom_torsion.angle' loop_ _alias.definition_id '_geom_torsion' '_geom_torsion.value' _definition.update 2019-07-25 _description.text ; Angle defined by the sites identified by _geom_torsion.id. The torsion-angle definition should be that of Klyne and Prelog. The vector direction *_label_2 to *_label_3 is the viewing direction, and the torsion angle is the angle of twist required to superimpose the projection of the vector between site 2 and site 1 onto the projection of the vector between site 3 and site 4. Clockwise torsions are positive, anticlockwise torsions are negative. Ref: Klyne, W. & Prelog, V. (1960). Experientia, 16, 521-523. ; _name.category_id geom_torsion _name.object_id angle _type.purpose Measurand _type.source Derived _type.container Single _type.contents Real _enumeration.range -180.0:180.0 _units.code degrees save_ save_geom_torsion.angle_su _definition.id '_geom_torsion.angle_su' loop_ _alias.definition_id '_geom_torsion_su' '_geom_torsion.value_esd' _definition.update 2021-03-03 _description.text ; Standard uncertainty of _geom_torsion.angle. ; _name.category_id geom_torsion _name.object_id angle_su _name.linked_item_id '_geom_torsion.angle' _units.code degrees _import.get [{'file':templ_attr.cif 'save':general_su}] save_ save_geom_torsion.atom_site_label_1 _definition.id '_geom_torsion.atom_site_label_1' loop_ _alias.definition_id '_geom_torsion_atom_site_label_1' '_geom_torsion.atom_site_id_1' _name.category_id geom_torsion _name.object_id atom_site_label_1 _import.get [{'file':templ_attr.cif 'save':atom_site_id}] save_ save_geom_torsion.atom_site_label_2 _definition.id '_geom_torsion.atom_site_label_2' loop_ _alias.definition_id '_geom_torsion_atom_site_label_2' '_geom_torsion.atom_site_id_2' _name.category_id geom_torsion _name.object_id atom_site_label_2 _import.get [{'file':templ_attr.cif 'save':atom_site_id}] save_ save_geom_torsion.atom_site_label_3 _definition.id '_geom_torsion.atom_site_label_3' loop_ _alias.definition_id '_geom_torsion_atom_site_label_3' '_geom_torsion.atom_site_id_3' _name.category_id geom_torsion _name.object_id atom_site_label_3 _import.get [{'file':templ_attr.cif 'save':atom_site_id}] save_ save_geom_torsion.atom_site_label_4 _definition.id '_geom_torsion.atom_site_label_4' loop_ _alias.definition_id '_geom_torsion_atom_site_label_4' '_geom_torsion.atom_site_id_4' _name.category_id geom_torsion _name.object_id atom_site_label_4 _import.get [{'file':templ_attr.cif 'save':atom_site_id}] save_ save_geom_torsion.distances _definition.id '_geom_torsion.distances' _definition.update 2012-11-22 _description.text ; Distances between sites 1 - 2, 2 - 3 and 3 - 4. ; _name.category_id geom_torsion _name.object_id distances _type.purpose Measurand _type.source Derived _type.container List _type.dimension '[3]' _type.contents Real _units.code angstroms save_ save_geom_torsion.distances_su _definition.id '_geom_torsion.distances_su' _definition.update 2023-07-01 _description.text ; Standard uncertainty of _geom_torsion.distances. ; _name.category_id geom_torsion _name.object_id distances_su _name.linked_item_id '_geom_torsion.distances' _type.purpose SU _type.source Related _type.container List _type.dimension '[3]' _type.contents Real _units.code angstroms save_ save_geom_torsion.id _definition.id '_geom_torsion.id' _definition.update 2023-02-02 _description.text ; An identifier for the torsion angle that is unique within its loop. ; _name.category_id geom_torsion _name.object_id id _type.purpose Key _type.source Derived _type.container Single _type.contents Word save_ save_geom_torsion.publ_flag _definition.id '_geom_torsion.publ_flag' _alias.definition_id '_geom_torsion_publ_flag' _definition.update 2012-11-22 _description.text ; Code signals if the torsion angle is required for publication. ; _name.category_id geom_torsion _name.object_id publ_flag _type.purpose State _type.source Assigned _type.container Single _type.contents Text loop_ _enumeration_set.state _enumeration_set.detail yes 'Publish.' y 'Abbreviation for "yes".' no 'Do not publish.' n 'Abbreviation for "no".' _enumeration.default no save_ save_geom_torsion.site_symmetry_1 _definition.id '_geom_torsion.site_symmetry_1' _alias.definition_id '_geom_torsion_site_symmetry_1' _name.category_id geom_torsion _name.object_id site_symmetry_1 _import.get [{'file':templ_attr.cif 'save':site_symmetry}] save_ save_geom_torsion.site_symmetry_2 _definition.id '_geom_torsion.site_symmetry_2' _alias.definition_id '_geom_torsion_site_symmetry_2' _name.category_id geom_torsion _name.object_id site_symmetry_2 _import.get [{'file':templ_attr.cif 'save':site_symmetry}] save_ save_geom_torsion.site_symmetry_3 _definition.id '_geom_torsion.site_symmetry_3' _alias.definition_id '_geom_torsion_site_symmetry_3' _name.category_id geom_torsion _name.object_id site_symmetry_3 _import.get [{'file':templ_attr.cif 'save':site_symmetry}] save_ save_geom_torsion.site_symmetry_4 _definition.id '_geom_torsion.site_symmetry_4' _alias.definition_id '_geom_torsion_site_symmetry_4' _name.category_id geom_torsion _name.object_id site_symmetry_4 _import.get [{'file':templ_attr.cif 'save':site_symmetry}] save_ save_MODEL_SITE _definition.id MODEL_SITE _definition.scope Category _definition.class Loop _definition.update 2021-06-29 _description.text ; The CATEGORY of data items used to describe atomic sites and connections in the proposed atomic model. ; _name.category_id MODEL _name.object_id MODEL_SITE loop_ _category_key.name '_model_site.label' '_model_site.symop' _method.purpose Evaluation _method.expression ; atomlist = List() Loop a as atom_site { axyz = a.fract_xyz cxyz = _atom_sites_Cartn_transform.matrix * axyz radb = _atom_type[a.type_symbol].radius_bond radc = _atom_type[a.type_symbol].radius_contact ls = List ( a.label, "1_555" ) atomlist ++= [ls, axyz, cxyz, radb, radc, 0] } molelist = List() dmin = _geom.bond_distance_min m = 0 n = 0 For [ls1,a1,c1,rb1,rc1,m1] in atomlist { If (m1 != 0) Next m += 1 n += 1 molelist ++= [ls1,a1,c1,rb1,rc1,n,m] atomlist --= [ls1,a1,c1,rb1,rc1,m] Repeat { connect = "no" For [ls2,a2,c2,rb2,rc2,n2,m2] in molelist { If (m2 != m) Next For [ls3,a3,c3,rb3,rc3,m3] in atomlist { dmax = rb2 + rb3 + _geom.bond_distance_incr Loop s as space_group_symop :ns { axyz = s.R * a3 + s.T tran = Closest (axyz, a2) bxyz = axyz + tran cxyz = _atom_sites_Cartn_transform.matrix *bxyz d = Norm (cxyz - c2) If (d > dmin and d < dmax) { ls = List ( ls3[0], Symop(ns+1, tran) ) If (ls not in Strip(molelist,0)) { n += 1 molelist ++= [ls,bxyz,cxyz,rb3,rc3,n,m] atomlist --= [ls3,a3,c3,rb3,rc3,m] connect = "yes" } } } } } If (connect == "no") Break } } For [ls,ax,cx,rb,rc,n,m] in molelist { model_site( .label = ls[0], .symop = ls[1], .fract_xyz = ax, .Cartn_xyz = cx, .radius_bond = rb, .radius_contact = rc, .index = n, .mole_index = m ) } ; save_ save_model_site.adp_eigenvalues _definition.id '_model_site.ADP_eigenvalues' _definition.update 2021-09-24 _description.text ; The set of three ADP eigenvalues for the associated eigenvectors given by _model_site.ADP_eigenvectors. The eigenvalues are sorted in order of magnitude with the largest first. ; _name.category_id model_site _name.object_id ADP_eigenvalues _type.purpose Measurand _type.source Derived _type.container Array _type.dimension '[3]' _type.contents Real _units.code none _method.purpose Evaluation _method.expression ; A = _cell.orthogonal_matrix U = A * _model_site.ADP_matrix_beta * Transpose(A) /(2*Pi**2) _model_site.ADP_eigenvalues = Eigen( U )[:,0] ; save_ save_model_site.adp_eigenvalues_su _definition.id '_model_site.ADP_eigenvalues_su' _definition.update 2023-07-01 _description.text ; Standard uncertainty of _model_site.ADP_eigenvalues. ; _name.category_id model_site _name.object_id ADP_eigenvalues_su _name.linked_item_id '_model_site.ADP_eigenvalues' _type.purpose SU _type.source Related _type.container Array _type.dimension '[3]' _type.contents Real _units.code none save_ save_model_site.adp_eigenvectors _definition.id '_model_site.ADP_eigenvectors' _definition.update 2021-09-24 _description.text ; The set of three ADP eigenvectors corresponding to the values given in _model_site.ADP_eigenvalues. The eigenvectors are contained in the rows of a matrix ordered from top to bottom in order largest to smallest corresponding eigenvalue. The eigenvector elements are direction cosines to the orthogonal axes X,Y,Z. ; _name.category_id model_site _name.object_id ADP_eigenvectors _type.purpose Measurand _type.source Derived _type.container Array _type.dimension '[3,3]' _type.contents Real _units.code angstrom_squared _method.purpose Evaluation _method.expression ; A = _cell.orthogonal_matrix U = A * _model_site.ADP_matrix_beta * Transpose(A) /(2*Pi**2) _model_site.ADP_eigenvectors = Eigen( U )[:,1:4] ; save_ save_model_site.adp_eigenvectors_su _definition.id '_model_site.ADP_eigenvectors_su' _definition.update 2023-07-01 _description.text ; Standard uncertainty of _model_site.ADP_eigenvectors. ; _name.category_id model_site _name.object_id ADP_eigenvectors_su _name.linked_item_id '_model_site.ADP_eigenvectors' _type.purpose SU _type.source Related _type.container Array _type.dimension '[3,3]' _type.contents Real _units.code angstrom_squared save_ save_model_site.adp_matrix_beta _definition.id '_model_site.ADP_matrix_beta' _definition.update 2021-09-24 _description.text ; Matrix of dimensionless anisotropic atomic displacement parameters. ; _name.category_id model_site _name.object_id ADP_matrix_beta _type.purpose Measurand _type.source Derived _type.container Matrix _type.dimension '[3,3]' _type.contents Real _units.code none _method.purpose Evaluation _method.expression ; with m as model_site a = atom_site[m.label] s = space_group_symop[SymKey(m.symop)] _model_site.ADP_matrix_beta = s.R * a.matrix_beta * s.RT ; save_ save_model_site.adp_matrix_beta_su _definition.id '_model_site.ADP_matrix_beta_su' _definition.update 2023-07-01 _description.text ; Standard uncertainty of _model_site.ADP_matrix_beta. ; _name.category_id model_site _name.object_id ADP_matrix_beta_su _name.linked_item_id '_model_site.ADP_matrix_beta' _type.purpose SU _type.source Related _type.container Matrix _type.dimension '[3,3]' _type.contents Real _units.code none save_ save_model_site.cartn_xyz _definition.id '_model_site.Cartn_xyz' _definition.update 2021-07-07 _description.text ; Vector of Cartesian (orthogonal angstrom) atom site coordinates. ; _name.category_id model_site _name.object_id Cartn_xyz _type.purpose Measurand _type.source Derived _type.container Matrix _type.dimension '[3]' _type.contents Real _units.code angstroms _method.purpose Evaluation _method.expression ; With m as model_site _model_site.Cartn_xyz = _atom_sites_Cartn_transform.matrix * m.fract_xyz ; save_ save_model_site.cartn_xyz_su _definition.id '_model_site.Cartn_xyz_su' _definition.update 2023-07-01 _description.text ; Standard uncertainty of _model_site.Cartn_xyz. ; _name.category_id model_site _name.object_id Cartn_xyz_su _name.linked_item_id '_model_site.Cartn_xyz' _type.purpose SU _type.source Related _type.container Matrix _type.dimension '[3]' _type.contents Real _units.code angstroms save_ save_model_site.display_colour _definition.id '_model_site.display_colour' _definition.update 2023-02-06 _description.text ; Display colour code assigned to this atom site. Note that the possible colours are enumerated in the colour_RGB list, and the default code is enumerated in the colour_hue list. ; _name.category_id model_site _name.object_id display_colour _type.purpose State _type.source Assigned _type.container Single _type.contents Word _enumeration.def_index_id '_model_site.type_symbol' _import.get [ {'file':templ_enum.cif 'save':colour_rgb} {'file':templ_enum.cif 'save':colour_hue} ] save_ save_model_site.fract_xyz _definition.id '_model_site.fract_xyz' _definition.update 2021-03-01 _description.text ; Vector of fractional atom site coordinates. ; _name.category_id model_site _name.object_id fract_xyz _type.purpose Measurand _type.source Derived _type.container Matrix _type.dimension '[3]' _type.contents Real _units.code none _method.purpose Evaluation _method.expression ; With m as model_site xyz = _atom_site[m.label].fract_xyz _model_site.fract_xyz = SymEquiv(m.symop, xyz) ; save_ save_model_site.fract_xyz_su _definition.id '_model_site.fract_xyz_su' _definition.update 2023-07-01 _description.text ; Standard uncertainty of _model_site.fract_xyz. ; _name.category_id model_site _name.object_id fract_xyz_su _name.linked_item_id '_model_site.fract_xyz' _type.purpose SU _type.source Related _type.container Matrix _type.dimension '[3]' _type.contents Real _units.code none save_ save_model_site.id _definition.id '_model_site.id' _definition.update 2023-02-02 _description.text ; An identifier for the model site that is unique within its loop. ; _name.category_id model_site _name.object_id id _type.purpose Key _type.source Derived _type.container Single _type.contents Word save_ save_model_site.index _definition.id '_model_site.index' _definition.update 2021-03-01 _description.text ; Index number of an atomic site in the connected molecule. ; _name.category_id model_site _name.object_id index _type.purpose Number _type.source Assigned _type.container Single _type.contents Integer _enumeration.range 1: _units.code none save_ save_model_site.label _definition.id '_model_site.label' _definition.update 2012-11-22 _description.text ; Code identifies a site in the ATOM_SITE category of data. ; _name.category_id model_site _name.object_id label _name.linked_item_id '_atom_site.label' _type.purpose Link _type.source Related _type.container Single _type.contents Word save_ save_model_site.mole_index _definition.id '_model_site.mole_index' _definition.update 2023-01-13 _description.text ; Index number of distinct molecules in the cell, not related by symmetry. ; _name.category_id model_site _name.object_id mole_index _type.purpose Number _type.source Assigned _type.container Single _type.contents Integer _enumeration.range 1: _units.code none save_ save_model_site.radius_bond _definition.id '_model_site.radius_bond' _definition.update 2012-11-22 _description.text ; Atomic radius of atom located at this site. ; _name.category_id model_site _name.object_id radius_bond _type.purpose Number _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.1: _units.code angstroms _method.purpose Evaluation _method.expression ; With m as model_site _model_site.radius_bond = _atom_type[m.type_symbol].radius_bond ; save_ save_model_site.radius_contact _definition.id '_model_site.radius_contact' _definition.update 2012-11-22 _description.text ; Atomic contact radius of atom specie located at this site. ; _name.category_id model_site _name.object_id radius_contact _type.purpose Number _type.source Derived _type.container Single _type.contents Real _enumeration.range 1.0: _units.code angstroms _method.purpose Evaluation _method.expression ; With m as model_site _model_site.radius_contact = _atom_type[m.type_symbol].radius_contact ; save_ save_model_site.symop _definition.id '_model_site.symop' _name.category_id model_site _name.object_id symop _import.get [{'file':templ_attr.cif 'save':site_symmetry}] save_ save_model_site.type_symbol _definition.id '_model_site.type_symbol' _definition.update 2021-10-27 _description.text ; Code to identify the atom specie(s) occupying this site. ; _name.category_id model_site _name.object_id type_symbol _name.linked_item_id '_atom_type.symbol' _type.purpose Link _type.source Related _type.container Single _type.contents Word _method.purpose Evaluation _method.expression ; _model_site.type_symbol = AtomType ( _model_site.label ) ; save_ save_VALENCE _definition.id VALENCE _definition.scope Category _definition.class Set _definition.update 2012-12-13 _description.text ; The CATEGORY of items used to specify bond valence parameters used to calculate bond valences from bond lengths. ; _name.category_id MODEL _name.object_id VALENCE save_ save_VALENCE_PARAM _definition.id VALENCE_PARAM _definition.scope Category _definition.class Loop _definition.update 2021-06-29 _description.text ; The CATEGORY of items for listing bond valences. ; _name.category_id VALENCE _name.object_id VALENCE_PARAM _category_key.name '_valence_param.id' save_ save_valence_param.atom_1 _definition.id '_valence_param.atom_1' _alias.definition_id '_valence_param_atom_1' _definition.update 2021-10-27 _description.text ; Atom type symbol for atom 1 forming a bond whose valence parameters are given in this category. ; _name.category_id valence_param _name.object_id atom_1 _name.linked_item_id '_atom_type.symbol' _type.purpose Link _type.source Assigned _type.container Single _type.contents Word save_ save_valence_param.atom_1_valence _definition.id '_valence_param.atom_1_valence' _alias.definition_id '_valence_param_atom_1_valence' _definition.update 2021-03-01 _description.text ; The formal charge of the atom 1 whose bond valence parameters are given in this category. ; _name.category_id valence_param _name.object_id atom_1_valence _type.purpose Number _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0: _units.code none save_ save_valence_param.atom_2 _definition.id '_valence_param.atom_2' _alias.definition_id '_valence_param_atom_2' _definition.update 2021-10-27 _description.text ; Atom type symbol for atom 2 forming a bond whose valence parameters are given in this category. ; _name.category_id valence_param _name.object_id atom_2 _name.linked_item_id '_atom_type.symbol' _type.purpose Link _type.source Assigned _type.container Single _type.contents Word save_ save_valence_param.atom_2_valence _definition.id '_valence_param.atom_2_valence' _alias.definition_id '_valence_param_atom_2_valence' _definition.update 2021-03-01 _description.text ; The formal charge of the atom 2 whose bond valence parameters are given in this category. ; _name.category_id valence_param _name.object_id atom_2_valence _type.purpose Number _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0: _units.code none save_ save_valence_param.b _definition.id '_valence_param.B' _alias.definition_id '_valence_param_B' _definition.update 2012-12-13 _description.text ; The bond valence parameter B used in the expression s = exp[(Ro - R)/B] where s is the valence of bond length R. ; _name.category_id valence_param _name.object_id B _type.purpose Number _type.source Assigned _type.container Single _type.contents Real _enumeration.range 0.1: _units.code angstroms save_ save_valence_param.details _definition.id '_valence_param.details' _alias.definition_id '_valence_param_details' _definition.update 2012-12-13 _description.text ; Details of valence parameters of stated bond. ; _name.category_id valence_param _name.object_id details _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text save_ save_valence_param.id _definition.id '_valence_param.id' _alias.definition_id '_valence_param_id' _definition.update 2021-03-01 _description.text ; Unique index loop number of the valence parameter loop. ; _name.category_id valence_param _name.object_id id _type.purpose Number _type.source Assigned _type.container Single _type.contents Integer _enumeration.range 1: _units.code none save_ save_valence_param.ref_id _definition.id '_valence_param.ref_id' _alias.definition_id '_valence_param_ref_id' _definition.update 2021-10-27 _description.text ; Code linking parameters to the key _valence_ref.id key in the reference list in category VALENCE_REF. ; _name.category_id valence_param _name.object_id ref_id _name.linked_item_id '_valence_ref.id' _type.purpose Link _type.source Assigned _type.container Single _type.contents Word save_ save_valence_param.ro _definition.id '_valence_param.Ro' _alias.definition_id '_valence_param_Ro' _definition.update 2012-12-13 _description.text ; The bond valence parameter Ro used in the expression s = exp[(Ro - R)/B] where s is the valence of bond length R. ; _name.category_id valence_param _name.object_id Ro _type.purpose Number _type.source Assigned _type.container Single _type.contents Real _enumeration.range 1.0: _units.code angstroms save_ save_VALENCE_REF _definition.id VALENCE_REF _definition.scope Category _definition.class Loop _definition.update 2021-06-29 _description.text ; The CATEGORY of items for listing valence references. ; _name.category_id VALENCE _name.object_id VALENCE_REF _category_key.name '_valence_ref.id' save_ save_valence_ref.id _definition.id '_valence_ref.id' _alias.definition_id '_valence_ref_id' _definition.update 2023-09-12 _description.text ; Unique loop code of the valence references. ; _name.category_id valence_ref _name.object_id id _type.purpose Key _type.source Assigned _type.container Single _type.contents Word save_ save_valence_ref.reference _definition.id '_valence_ref.reference' _alias.definition_id '_valence_ref_reference' _definition.update 2021-03-03 _description.text ; Literature reference from which the valence parameters identified by _valence_param.id were taken. ; _name.category_id valence_ref _name.object_id reference _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text save_ save_PUBLICATION _definition.id PUBLICATION _definition.scope Category _definition.class Set _definition.update 2024-05-15 _description.text ; The DICTIONARY group encompassing the CORE PUBLICATION data items defined and used within the Crystallographic Information Framework (CIF). ; _name.category_id CIF_CORE_HEAD _name.object_id PUBLICATION save_ save_AUDIT _definition.id AUDIT _definition.scope Category _definition.class Set _definition.update 2012-05-07 _description.text ; The CATEGORY of data items used to record details about the creation and subsequent updating of the data block. ; _name.category_id PUBLICATION _name.object_id AUDIT save_ save_audit.block_code _definition.id '_audit.block_code' loop_ _alias.definition_id '_audit_block_code' '_audit.revision_id' _definition.update 2019-01-09 _description.text ; A unique block code identifier for each revision. ; _name.category_id audit _name.object_id block_code _type.purpose Encode _type.source Recorded _type.container Single _type.contents Word _description_example.case TOZ_1991-03-20 save_ save_audit.block_doi _definition.id '_audit.block_DOI' _alias.definition_id '_audit_block_DOI' _definition.update 2023-02-02 _description.text ; The digital object identifier (DOI) registered to identify the data set publication represented by the current data block. This can be used as a unique identifier for the data block so long as the code used is a valid DOI (i.e. begins with a valid publisher prefix assigned by a Registration Agency and a suffix guaranteed to be unique by the publisher) and has had its metadata deposited with a DOI Registration Agency. A DOI is a unique character string identifying any object of intellectual property. It provides a persistent identifier for an object on a digital network and permits the association of related current data in a structured extensible way. A DOI is an implementation of the Internet concepts of Uniform Resource Name and Universal Resource Locator managed according to the specifications of the International DOI Foundation (see https://www.doi.org/). ; _name.category_id audit _name.object_id block_DOI _type.purpose Encode _type.source Assigned _type.container Single _type.contents Text _description_example.case 10.5517/CC6V9DQ save_ save_audit.creation_date _definition.id '_audit.creation_date' _alias.definition_id '_audit_creation_date' _definition.update 2019-03-26 _description.text ; The timestamp of the data revision. ; _name.category_id audit _name.object_id creation_date _type.purpose Encode _type.source Recorded _type.container Single _type.contents DateTime loop_ _description_example.case 1991-03-20 2019-03-26T10:33:06Z 2019-03-26T18:33:06.42-08:00 save_ save_audit.creation_method _definition.id '_audit.creation_method' _alias.definition_id '_audit_creation_method' _definition.update 2012-11-29 _description.text ; A description of how the revision was applied to the data. ; _name.category_id audit _name.object_id creation_method _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text _description_example.case 'spawned by the program QBEE' save_ save_audit.schema _definition.id '_audit.schema' _definition.update 2021-08-18 _description.text ; This data item identifies the type of information contained in the data block. Software written for one schema will not, in general, correctly interpret datafiles written against a different schema. Specifically, each value of _audit.schema corresponds to a list of categories that were (potentially implicitly) restricted to a single packet in the default Base schema, but which can contain multiple packets in the specified schema. All categories containing child keys of the listed categories may also contain multiple packets and do not need to be listed. The category list for each schema may instead be determined from examination of the dictionaries that this data block conforms to (see _audit_conform.dict_name). ; _name.category_id audit _name.object_id schema _type.purpose State _type.source Assigned _type.container Single _type.contents Text loop_ _enumeration_set.state _enumeration_set.detail 'Base' ; Original Core CIF schema. ; 'Space group tables' ; space_group category is looped. ; 'Entry' ; Entry category is defined and looped: information from multiple data blocks in one block. ; 'Custom' ; Examine dictionaries listed using data items from the AUDIT_CONFORM category. ; 'Local' ; Locally modified dictionaries. These datafiles should not be distributed. ; _enumeration.default Base save_ save_audit.update_record _definition.id '_audit.update_record' _alias.definition_id '_audit_update_record' _definition.update 2021-08-18 _description.text ; A description of the revision applied to the data. ; _name.category_id audit _name.object_id update_record _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text _description_example.case 'Updated by coeditor' save_ save_AUDIT_AUTHOR _definition.id AUDIT_AUTHOR _definition.scope Category _definition.class Loop _definition.update 2021-06-29 _description.text ; The CATEGORY of data items used for author(s) details. ; _name.category_id AUDIT _name.object_id AUDIT_AUTHOR _category_key.name '_audit_author.id' save_ save_audit_author.address _definition.id '_audit_author.address' _alias.definition_id '_audit_author_address' _definition.update 2019-01-09 _description.text ; The address of an author of this data block. If there are multiple authors, _audit_author.address is looped with _audit_author.name. ; _name.category_id audit_author _name.object_id address _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text _description_example.case ; Department Institute Street City and postcode COUNTRY ; save_ save_audit_author.email _definition.id '_audit_author.email' _definition.update 2023-06-02 _description.text ; The electronic mail address of an author of the data block, in a form recognizable to international networks. The format of e-mail addresses is given in Section 3.4, Address Specification, of Internet Message Format, RFC 2822, P. Resnick (Editor), Network Standards Group, April 2001. ; _name.category_id audit_author _name.object_id email _type.purpose Encode _type.source Recorded _type.container Single _type.contents Text loop_ _description_example.case name@host.domain.country bm@iucr.org save_ save_audit_author.fax _definition.id '_audit_author.fax' _definition.update 2023-06-02 _description.text ; Facsimile telephone number of an author of the data block. The recommended style is the international dialing prefix, followed by the area code in parentheses, followed by the local number with no spaces. The earlier convention of including the international dialing prefix in parentheses is no longer recommended. ; _name.category_id audit_author _name.object_id fax _type.purpose Encode _type.source Recorded _type.container Single _type.contents Text loop_ _description_example.case 12(34)9477334 12()349477334 save_ save_audit_author.id _definition.id '_audit_author.id' _definition.update 2023-02-02 _description.text ; Arbitrary identifier for this author. ; _name.category_id audit_author _name.object_id id _type.purpose Key _type.source Related _type.container Single _type.contents Word _method.purpose Definition _method.expression ; _enumeration.default = Unique_id(audit_author.id) ; save_ save_audit_author.id_orcid _definition.id '_audit_author.id_ORCID' _definition.update 2023-02-02 _description.text ; Identifier in the ORCID Registry of a publication author. ORCID is an open, non-profit, community-driven service to provide a registry of unique researcher identifiers (https://orcid.org/). ; _name.category_id audit_author _name.object_id id_ORCID _type.purpose Encode _type.source Recorded _type.container Single _type.contents Code _description_example.case 0000-0003-0391-0002 save_ save_audit_author.name _definition.id '_audit_author.name' _alias.definition_id '_audit_author_name' _definition.update 2023-01-10 _description.text ; The name of an author of this data block. If there are multiple authors, _audit_author.name is looped with _audit_author.address. The family name(s), followed by a comma and including any dynastic components, precedes the first name(s) or initial(s). For authors with only one name, provide the full name without abbreviation. ; _name.category_id audit_author _name.object_id name _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text loop_ _description_example.case "Bleary, Percival R." "O'Neil, F.K." "Van den Bossche, G." "Yang, D.-L." "Simonov, Yu.A." "Müller, H.A." "Ross II, C.R." "Chandra" save_ save_audit_author.phone _definition.id '_audit_author.phone' _definition.update 2023-06-02 _description.text ; Telephone number of an author of the data block. The recommended style is the international dialing prefix, followed by the area code in parentheses, followed by the local number and any extension number prefixed by 'x', with no spaces. The earlier convention of including the international dialing prefix in parentheses is no longer recommended. ; _name.category_id audit_author _name.object_id phone _type.purpose Encode _type.source Recorded _type.container Single _type.contents Text loop_ _description_example.case 12(34)9477330 12()349477330 12(34)9477330x5543 save_ save_AUDIT_AUTHOR_ROLE _definition.id AUDIT_AUTHOR_ROLE _definition.scope Category _definition.class Loop _definition.update 2020-08-06 _description.text ; The CATEGORY of data items used to describe the role that authors took in the production of the dataset. ; _name.category_id AUDIT _name.object_id AUDIT_AUTHOR_ROLE loop_ _category_key.name '_audit_author_role.id' '_audit_author_role.role' save_ save_audit_author_role.id _definition.id '_audit_author_role.id' _definition.update 2023-02-02 _description.text ; Unique identifier for the author for whom a role is identified. This may be repeated where an author took on multiple roles. The identifier for the author is drawn from the list of authors given in the AUDIT_AUTHOR category. ; _name.category_id audit_author_role _name.object_id id _name.linked_item_id '_audit_author.id' _type.purpose Link _type.source Related _type.container Single _type.contents Word save_ save_audit_author_role.role _definition.id '_audit_author_role.role' _definition.update 2023-01-13 _description.text ; The role taken by the author identified by _audit_author_role.id, drawn from a predefined list. Additional details can be provided in _audit_author_role.special_details ; _name.category_id audit_author_role _name.object_id role _type.purpose State _type.source Assigned _type.container Single _type.contents Text loop_ _enumeration_set.state _enumeration_set.detail design ; Conceived and/or designed the experiment. ; synthesis ; Synthesized the samples. ; preparation ; Prepared the samples for measurement, e.g. crystallized or recrystallized the sample. ; characterisation ; Performed non-crystallographic measurements on the samples. ; measurement ; Collected and/or reduced diffraction data. ; analysis ; Obtained fitted parameters, such as a structural model, from the data. ; software ; Developed bespoke software for specialised data processing and/or analysis. ; submission ; Prepared the final CIF file. ; other ; None of the listed roles. See _audit_author_role.special_details. ; save_ save_audit_author_role.special_details _definition.id '_audit_author_role.special_details' _definition.update 2020-09-17 _description.text ; Description of the contribution of the author identified by _audit_author_role.id. ; _name.category_id audit_author_role _name.object_id special_details _type.purpose Describe _type.source Assigned _type.container Single _type.contents Text save_ save_AUDIT_CONFORM _definition.id AUDIT_CONFORM _definition.scope Category _definition.class Loop _definition.update 2021-06-29 _description.text ; The CATEGORY of data items used describe dictionary versions by which data names in the current data block are conformant. ; _name.category_id AUDIT _name.object_id AUDIT_CONFORM _category_key.name '_audit_conform.dict_name' save_ save_audit_conform.dict_location _definition.id '_audit_conform.dict_location' _alias.definition_id '_audit_conform_dict_location' _definition.update 2012-11-29 _description.text ; File name or uniform resource locator (URL) where the conformant data dictionary resides. ; _name.category_id audit_conform _name.object_id dict_location _type.purpose Encode _type.source Recorded _type.container Single _type.contents Text save_ save_audit_conform.dict_name _definition.id '_audit_conform.dict_name' _alias.definition_id '_audit_conform_dict_name' _definition.update 2012-11-29 _description.text ; Name identifying highest-level data dictionary defining data names used in this file. ; _name.category_id audit_conform _name.object_id dict_name _type.purpose Encode _type.source Recorded _type.container Single _type.contents Text save_ save_audit_conform.dict_version _definition.id '_audit_conform.dict_version' _alias.definition_id '_audit_conform_dict_version' _definition.update 2021-11-04 _description.text ; Code for the version of data dictionary defining data names used in this file. ; _name.category_id audit_conform _name.object_id dict_version _type.purpose Encode _type.source Recorded _type.container Single _type.contents Word save_ save_AUDIT_CONTACT_AUTHOR _definition.id AUDIT_CONTACT_AUTHOR _definition.scope Category _definition.class Loop _definition.update 2021-06-29 _description.text ; The CATEGORY of data items used for contact author(s) details. ; _name.category_id AUDIT _name.object_id AUDIT_CONTACT_AUTHOR _category_key.name '_audit_contact_author.id' save_ save_audit_contact_author.address _definition.id '_audit_contact_author.address' _alias.definition_id '_audit_contact_author_address' _definition.update 2019-01-09 _description.text ; The mailing address of the author of the data block to whom correspondence should be addressed. ; _name.category_id audit_contact_author _name.object_id address _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text _description_example.case ; Department Institute Street City and postcode COUNTRY ; save_ save_audit_contact_author.email _definition.id '_audit_contact_author.email' _alias.definition_id '_audit_contact_author_email' _definition.update 2012-11-29 _description.text ; The electronic mail address of the author of the data block to whom correspondence should be addressed, in a form recognizable to international networks. The format of e-mail addresses is given in Section 3.4, Address Specification, of Internet Message Format, RFC 2822, P. Resnick (Editor), Network Standards Group, April 2001. ; _name.category_id audit_contact_author _name.object_id email _type.purpose Encode _type.source Recorded _type.container Single _type.contents Text loop_ _description_example.case name@host.domain.country bm@iucr.org save_ save_audit_contact_author.fax _definition.id '_audit_contact_author.fax' _alias.definition_id '_audit_contact_author_fax' _definition.update 2012-11-29 _description.text ; Facsimile telephone number of the author submitting the manuscript and data block. The recommended style is the international dialing prefix, followed by the area code in parentheses, followed by the local number with no spaces. The earlier convention of including the international dialing prefix in parentheses is no longer recommended. ; _name.category_id audit_contact_author _name.object_id fax _type.purpose Encode _type.source Recorded _type.container Single _type.contents Text loop_ _description_example.case 12(34)9477334 12()349477334 save_ save_audit_contact_author.id _definition.id '_audit_contact_author.id' _definition.update 2023-02-02 _description.text ; Arbitrary identifier for this author. ; _name.category_id audit_contact_author _name.object_id id _name.linked_item_id '_audit_author.id' _type.purpose Link _type.source Related _type.container Single _type.contents Word _method.purpose Definition _method.expression ; with aca as audit_contact_author count = 0 target = '' loop aa as audit_author { if (aca.name == aa.name) { count++ target = aa.id } } if (count == 1) { _enumeration.default = target } else { _enumeration.default = missing } ; save_ save_audit_contact_author.name _definition.id '_audit_contact_author.name' loop_ _alias.definition_id '_audit_contact_author_name' '_audit_contact_author' _definition.update 2023-01-10 _description.text ; The name of the author of the data block to whom correspondence should be addressed. The family name(s), followed by a comma and including any dynastic components, precedes the first name(s) or initial(s). For authors with only one name, provide the full name without abbreviation. ; _name.category_id audit_contact_author _name.object_id name _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text loop_ _description_example.case "Bleary, Percival R." "O'Neil, F.K." "Van den Bossche, G." "Chandra" save_ save_audit_contact_author.phone _definition.id '_audit_contact_author.phone' _alias.definition_id '_audit_contact_author_phone' _definition.update 2012-11-29 _description.text ; Telephone number of author submitting the manuscript and data block. The recommended style is the international dialing prefix, followed by the area code in parentheses, followed by the local number and any extension number prefixed by 'x', with no spaces. The earlier convention of including the international dialing prefix in parentheses is no longer recommended. ; _name.category_id audit_contact_author _name.object_id phone _type.purpose Encode _type.source Recorded _type.container Single _type.contents Text loop_ _description_example.case 12(34)9477330 12()349477330 12(34)9477330x5543 save_ save_AUDIT_LINK _definition.id AUDIT_LINK _definition.scope Category _definition.class Loop _definition.update 2021-06-29 _description.text ; The CATEGORY of data items used to record details about the relationships between data blocks in the current CIF. ; _name.category_id AUDIT _name.object_id AUDIT_LINK _category_key.name '_audit_link.block_code' save_ save_audit_link.block_code _definition.id '_audit_link.block_code' _alias.definition_id '_audit_link_block_code' _definition.update 2021-10-27 _description.text ; The value of _audit.block_code associated with a data block in the current file related to the current data block. The special value '.' may be used to refer to the current data block for completeness. ; _name.category_id audit_link _name.object_id block_code _type.purpose Encode _type.source Recorded _type.container Single _type.contents Word save_ save_audit_link.block_description _definition.id '_audit_link.block_description' _alias.definition_id '_audit_link_block_description' _definition.update 2012-11-29 _description.text ; Description of the relationship of the referenced data block to the current one. ; _name.category_id audit_link _name.object_id block_description _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text save_ save_AUDIT_SUPPORT _definition.id AUDIT_SUPPORT _definition.scope Category _definition.class Loop _definition.update 2021-09-27 _description.text ; Data items in the AUDIT_SUPPORT category record details about the funding support for the data collected and analysed in the data set. ; _name.category_id AUDIT _name.object_id AUDIT_SUPPORT _category_key.name '_audit_support.id' _description_example.case ; loop_ _audit_support.id _audit_support.funding_organization _audit_support.funding_organization_doi _audit_support.award_type _audit_support.award_number _audit_support.award_recipient 1 'Engineering and Physical Sciences Research Council' 'https://doi.org/10.13039/501100000266' studentship 'EP-M506515-1' 'E. T. Broadhurst' 2 'Swedish Funding Council' ? grant '2017-05333' 'M. Lightowler' 3 'Wellcome Trust' 'https://doi.org/10.13039/100004440' grant 'WT087658' 'University of Edinburgh EM facility' 4 'Scottish Universities Life Sciences Alliance (SULSA)' ? other ? 'University of Edinburgh EM facility' 5 'Harvard Medical School' 'https://doi.org/10.13039/100006691' ? ? ? ; _description_example.detail ; Example prepared from funding data published in https://doi.org/10.1107/S2052252519016105. ; save_ save_audit_support.award_number _definition.id '_audit_support.award_number' _definition.update 2020-08-23 _description.text ; The award number associated with this source of support. ; _name.category_id audit_support _name.object_id award_number _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text _description_example.case FA9550-14-1-0409 save_ save_audit_support.award_recipient _definition.id '_audit_support.award_recipient' _definition.update 2020-08-23 _description.text ; The recipient of the support. May be an individual or institution. ; _name.category_id audit_support _name.object_id award_recipient _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text _description_example.case 'Cardiff University' save_ save_audit_support.award_type _definition.id '_audit_support.award_type' _definition.update 2020-08-23 _description.text ; Type or kind of award. ; _name.category_id audit_support _name.object_id award_type _type.purpose State _type.source Recorded _type.container Single _type.contents Text loop_ _enumeration_set.state _enumeration_set.detail gift ; Funds were drawn from an unobligated, discretionary source under the control of one of the participants in the research program. This includes prize money and personal funds. ; grant ; Funds were provided by an organization or person outside the research program for the specific purpose of supporting the research, as directed by the primary investigator ; contract ; Funds were provided as part of a contractual agreement not covered by other award types. ; studentship ; Funds were provided specifically to support a student in conducting research, whether directly or indirectly. This category includes scholarships and bursaries where the student is expected to engage in research. ; other ; Other type of support, including financial support not explicitly directed towards research. This category includes scholarships and bursaries for students that cover living expenses while pursuing higher education with no requirement to conduct research. ; save_ save_audit_support.funding_organization _definition.id '_audit_support.funding_organization' _definition.update 2023-02-02 _description.text ; The name of the organization providing funding support for the data collected and analysed in the data block. The recommended source for such names is the Open Funder Registry (https://gitlab.com/crossref/open_funder_registry). ; _name.category_id audit_support _name.object_id funding_organization _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text _description_example.case 'National Center for Complementary and Alternative Medicine' save_ save_audit_support.funding_organization_doi _definition.id '_audit_support.funding_organization_DOI' _definition.update 2023-01-13 _description.text ; The Digital Object Identifier (DOI) associated with the Organization providing funding support for the data collected and analysed in the data block. In accordance with CrossRef guidelines, the full URI of the resolved page describing the funding organization should be given (i.e. including the https://doi.org/ component). ; _name.category_id audit_support _name.object_id funding_organization_DOI _type.purpose Encode _type.source Recorded _type.container Single _type.contents Text _description_example.case https://doi.org/10.13039/100000064 save_ save_audit_support.id _definition.id '_audit_support.id' _definition.update 2023-02-02 _description.text ; An arbitrary unique identifier for each source of support for the data collected and analysed in the data block. ; _name.category_id audit_support _name.object_id id _type.purpose Key _type.source Assigned _type.container Single _type.contents Word save_ save_CITATION _definition.id CITATION _definition.scope Category _definition.class Loop _definition.update 2021-06-29 _description.text ; Data items in the CITATION category record details about the literature cited as being relevant to the contents of the data block. ; _name.category_id PUBLICATION _name.object_id CITATION _category_key.name '_citation.id' save_ save_citation.abstract _definition.id '_citation.abstract' _alias.definition_id '_citation_abstract' _definition.update 2012-12-11 _description.text ; Abstract for the citation. This is used most when the citation is extracted from a bibliographic database that contains full text or abstract information. ; _name.category_id citation _name.object_id abstract _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text save_ save_citation.abstract_id_cas _definition.id '_citation.abstract_id_CAS' _alias.definition_id '_citation_abstract_id_CAS' _definition.update 2012-12-11 _description.text ; Chemical Abstracts Service (CAS) abstract identifier. ; _name.category_id citation _name.object_id abstract_id_CAS _type.purpose Encode _type.source Recorded _type.container Single _type.contents Text save_ save_citation.book_id_isbn _definition.id '_citation.book_id_ISBN' _alias.definition_id '_citation_book_id_ISBN' _definition.update 2023-02-02 _description.text ; International Standard Book Number (ISBN) for book chapter cited. ; _name.category_id citation _name.object_id book_id_ISBN _type.purpose Encode _type.source Recorded _type.container Single _type.contents Code save_ save_citation.book_publisher _definition.id '_citation.book_publisher' _alias.definition_id '_citation_book_publisher' _definition.update 2012-12-11 _description.text ; Publisher of the citation; relevant for book chapters. ; _name.category_id citation _name.object_id book_publisher _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text save_ save_citation.book_publisher_city _definition.id '_citation.book_publisher_city' _alias.definition_id '_citation_book_publisher_city' _definition.update 2012-12-11 _description.text ; Location of publisher of the citation; relevant for book chapters. ; _name.category_id citation _name.object_id book_publisher_city _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text save_ save_citation.book_title _definition.id '_citation.book_title' _alias.definition_id '_citation_book_title' _definition.update 2012-12-11 _description.text ; Title of the book in which the citation appeared. ; _name.category_id citation _name.object_id book_title _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text save_ save_citation.coordinate_linkage _definition.id '_citation.coordinate_linkage' _alias.definition_id '_citation_coordinate_linkage' _definition.update 2012-12-11 _description.text ; Code specifies whether this citation is concerned with precisely the set of coordinates given in the data block. If, for instance, the publication described the same structure, but the coordinates had undergone further refinement prior to creation of the data block, the value of this data item would be 'no'. ; _name.category_id citation _name.object_id coordinate_linkage _type.purpose State _type.source Assigned _type.container Single _type.contents Text loop_ _enumeration_set.state _enumeration_set.detail no 'Citation unrelated to current coordinates.' n 'Abbreviation for "no".' yes 'Citation related to current coordinates.' y 'Abbreviation for "yes".' save_ save_citation.country _definition.id '_citation.country' _alias.definition_id '_citation_country' _definition.update 2012-12-11 _description.text ; Country of publication; for journal articles and book chapters. ; _name.category_id citation _name.object_id country _type.purpose Encode _type.source Recorded _type.container Single _type.contents Text save_ save_citation.database_id_csd _definition.id '_citation.database_id_CSD' _alias.definition_id '_citation_database_id_CSD' _definition.update 2021-10-27 _description.text ; Identifier ('refcode') of the database record in the Cambridge Structural Database containing details of the cited structure. ; _name.category_id citation _name.object_id database_id_CSD _type.purpose Encode _type.source Recorded _type.container Single _type.contents Word save_ save_citation.database_id_medline _definition.id '_citation.database_id_Medline' _alias.definition_id '_citation_database_id_Medline' _definition.update 2021-03-03 _description.text ; MEDLINE accession number categorizing a bibliographic entry. ; _name.category_id citation _name.object_id database_id_Medline _type.purpose Encode _type.source Recorded _type.container Single _type.contents Code save_ save_citation.doi _definition.id '_citation.DOI' _alias.definition_id '_citation_DOI' _definition.update 2023-02-02 _description.text ; The Digital Object Identifier (DOI) of the cited work. A DOI is a unique character string identifying any object of intellectual property. It provides a persistent identifier for an object on a digital network and permits the association of related current data in a structured extensible way. A DOI is an implementation of the Internet concepts of Uniform Resource Name and Universal Resource Locator managed according to the specifications of the International DOI Foundation (see https://www.doi.org/). ; _name.category_id citation _name.object_id DOI _type.purpose Encode _type.source Recorded _type.container Single _type.contents Text _description_example.case 10.5517/CC6V9DQ save_ save_citation.id _definition.id '_citation.id' _alias.definition_id '_citation_id' _definition.update 2023-04-04 _description.text ; Unique identifier to the CITATION list. A value of 'primary' should be used to indicate the citation that the author(s) consider to be the most pertinent to the contents of the data block. Note that this item need not be a number; it can be any unique identifier. ; _name.category_id citation _name.object_id id _type.purpose Encode _type.source Assigned _type.container Single _type.contents Word loop_ _description_example.case primary 1 2 3 _method.purpose Definition _method.expression ; if (len(citation) == 1) { _enumeration.default = "primary" } else { _enumeration.default = missing } ; save_ save_citation.journal_abbrev _definition.id '_citation.journal_abbrev' _alias.definition_id '_citation_journal_abbrev' _definition.update 2012-12-11 _description.text ; Abbreviated name of the journal cited as given in the Chemical Abstracts Service Source Index. ; _name.category_id citation _name.object_id journal_abbrev _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text _description_example.case 'J. Mol. Biol.' save_ save_citation.journal_full _definition.id '_citation.journal_full' _alias.definition_id '_citation_journal_full' _definition.update 2012-12-11 _description.text ; Full name of the journal cited; relevant for journal articles. ; _name.category_id citation _name.object_id journal_full _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text _description_example.case 'Journal of Molecular Biology' save_ save_citation.journal_id_astm _definition.id '_citation.journal_id_ASTM' _alias.definition_id '_citation_journal_id_ASTM' _definition.update 2012-12-11 _description.text ; American Society for the Testing of Materials (ASTM) code assigned to the journal cited (also referred to as the CODEN designator of the Chemical Abstracts Service); relevant for journal articles. ; _name.category_id citation _name.object_id journal_id_ASTM _type.purpose Encode _type.source Recorded _type.container Single _type.contents Code save_ save_citation.journal_id_csd _definition.id '_citation.journal_id_CSD' _alias.definition_id '_citation_journal_id_CSD' _definition.update 2012-12-11 _description.text ; The Cambridge Structural Database (CSD) code assigned to the journal cited; relevant for journal articles. This is also the system used at the Protein Data Bank (PDB). ; _name.category_id citation _name.object_id journal_id_CSD _type.purpose Encode _type.source Recorded _type.container Single _type.contents Code _description_example.case 0070 save_ save_citation.journal_id_issn _definition.id '_citation.journal_id_ISSN' _alias.definition_id '_citation_journal_id_ISSN' _definition.update 2012-12-11 _description.text ; The International Standard Serial Number (ISSN) code assigned to the journal cited. Relevant for journal articles. ; _name.category_id citation _name.object_id journal_id_ISSN _type.purpose Encode _type.source Recorded _type.container Single _type.contents Code save_ save_citation.journal_issue _definition.id '_citation.journal_issue' _alias.definition_id '_citation_journal_issue' _definition.update 2021-11-12 _description.text ; Issue identifier of the journal cited; relevant for articles. ; _name.category_id citation _name.object_id journal_issue _type.purpose Encode _type.source Recorded _type.container Single _type.contents Text loop_ _description_example.case '2' 'Special Issue' save_ save_citation.journal_volume _definition.id '_citation.journal_volume' _alias.definition_id '_citation_journal_volume' _definition.update 2021-03-01 _description.text ; Volume number of the journal cited; relevant for articles. ; _name.category_id citation _name.object_id journal_volume _type.purpose Number _type.source Recorded _type.container Single _type.contents Integer _enumeration.range 1: _units.code none _description_example.case 174 save_ save_citation.language _definition.id '_citation.language' _alias.definition_id '_citation_language' _definition.update 2012-12-11 _description.text ; Language in which the citation appears. ; _name.category_id citation _name.object_id language _type.purpose Encode _type.source Recorded _type.container Single _type.contents Text _description_example.case German save_ save_citation.page_first _definition.id '_citation.page_first' _alias.definition_id '_citation_page_first' _definition.update 2012-12-11 _description.text ; First page of citation; relevant for articles and book chapters. ; _name.category_id citation _name.object_id page_first _type.purpose Encode _type.source Recorded _type.container Single _type.contents Text save_ save_citation.page_last _definition.id '_citation.page_last' _alias.definition_id '_citation_page_last' _definition.update 2012-12-11 _description.text ; Last page of citation; relevant for articles and book chapters. ; _name.category_id citation _name.object_id page_last _type.purpose Encode _type.source Recorded _type.container Single _type.contents Text save_ save_citation.publisher _definition.id '_citation.publisher' _alias.definition_id '_citation_publisher' _definition.update 2017-09-23 _description.text ; The name of the publisher of the cited work. This should be used for citations of journal articles or datasets (in the latter case the publisher could be a curated database). For books or book chapters use _citation.book_publisher. ; _name.category_id citation _name.object_id publisher _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text _description_example.case 'Cambridge Crystallographic Data Centre' save_ save_citation.special_details _definition.id '_citation.special_details' loop_ _alias.definition_id '_citation_special_details' '_citation.details' _definition.update 2012-12-11 _description.text ; Special aspects of the relationship of the data block contents to the literature item cited. ; _name.category_id citation _name.object_id special_details _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text save_ save_citation.title _definition.id '_citation.title' _alias.definition_id '_citation_title' _definition.update 2012-12-11 _description.text ; Title of citation; relevant for articles and book chapters. ; _name.category_id citation _name.object_id title _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text save_ save_citation.url _definition.id '_citation.URL' _definition.update 2023-01-26 _description.text ; The Uniform Resource Locator (URL) of the cited work. The _citation.DOI data item should be used in preference to this item when possible. ; _name.category_id citation _name.object_id URL _type.purpose Encode _type.source Recorded _type.container Single _type.contents Uri _description_example.case https://arxiv.org/abs/1203.5146v4 save_ save_citation.year _definition.id '_citation.year' _alias.definition_id '_citation_year' _definition.update 2021-11-14 _description.text ; Year of citation; relevant for articles and book chapters. ; _name.category_id citation _name.object_id year _type.purpose Number _type.source Recorded _type.container Single _type.contents Integer _units.code none save_ save_CITATION_AUTHOR _definition.id CITATION_AUTHOR _definition.scope Category _definition.class Loop _definition.update 2021-06-29 _description.text ; Category of items describing citation author(s) details. ; _name.category_id PUBLICATION _name.object_id CITATION_AUTHOR loop_ _category_key.name '_citation_author.citation_id' '_citation_author.ordinal' save_ save_citation_author.citation_id _definition.id '_citation_author.citation_id' _alias.definition_id '_citation_author_citation_id' _definition.update 2021-10-27 _description.text ; Code identifier in the CITATION data list. The value of must match an identifier specified in the CITATION list. ; _name.category_id citation_author _name.object_id citation_id _name.linked_item_id '_citation.id' _type.purpose Link _type.source Related _type.container Single _type.contents Word save_ save_citation_author.name _definition.id '_citation_author.name' _alias.definition_id '_citation_author_name' _definition.update 2023-01-10 _description.text ; Name of citation author; relevant for articles and book chapters. The family name(s), followed by a comma and including any dynastic components, precedes the first name(s) or initial(s). For authors with only one name, provide the full name without abbreviation. ; _name.category_id citation_author _name.object_id name _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text loop_ _description_example.case "Bleary, Percival R." "O'Neil, F.K." "Van den Bossche, G." "Yang, D.-L." "Simonov, Yu.A" "Müller, H.A." "Ross II, C.R." "Chandra" save_ save_citation_author.ordinal _definition.id '_citation_author.ordinal' _alias.definition_id '_citation_author_ordinal' _definition.update 2021-03-01 _description.text ; Ordinal code specifies the order of the author's name in the list of authors of the citation. ; _name.category_id citation_author _name.object_id ordinal _type.purpose Number _type.source Recorded _type.container Single _type.contents Integer _enumeration.range 1: _units.code none save_ save_CITATION_EDITOR _definition.id CITATION_EDITOR _definition.scope Category _definition.class Loop _definition.update 2021-06-29 _description.text ; Category of items describing citation editor(s) details. ; _name.category_id PUBLICATION _name.object_id CITATION_EDITOR loop_ _category_key.name '_citation_editor.citation_id' '_citation_editor.ordinal' save_ save_citation_editor.citation_id _definition.id '_citation_editor.citation_id' _alias.definition_id '_citation_editor_citation_id' _definition.update 2021-10-27 _description.text ; Code identifier in the CITATION list. The value must match an identifier specified by _citation.id in the CITATION list. ; _name.category_id citation_editor _name.object_id citation_id _name.linked_item_id '_citation.id' _type.purpose Link _type.source Related _type.container Single _type.contents Word save_ save_citation_editor.name _definition.id '_citation_editor.name' loop_ _alias.definition_id '_citation_editor' '_citation_editor_name' _definition.update 2012-12-11 _description.text ; Name of citation editor; relevant for book chapters. The family name(s), followed by a comma and including any dynastic components, precedes the first name(s) or initial(s). ; _name.category_id citation_editor _name.object_id name _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text loop_ _description_example.case "Bleary, Percival R." "O'Neil, F.K." "Van den Bossche, G." "Yang, D.-L." "Simonov, Yu.A" "Müller, H.A." "Ross II, C.R." save_ save_citation_editor.ordinal _definition.id '_citation_editor.ordinal' _alias.definition_id '_citation_editor_ordinal' _definition.update 2021-03-01 _description.text ; This data item defines the order of the editor's name in the list of editors of a citation. ; _name.category_id citation_editor _name.object_id ordinal _type.purpose Number _type.source Recorded _type.container Single _type.contents Integer _enumeration.range 1: _units.code none save_ save_COMPUTING _definition.id COMPUTING _definition.scope Category _definition.class Set _definition.update 2012-05-07 _description.text ; The CATEGORY of data items used to record details of the computer programs used in the crystal structure analysis. ; _name.category_id PUBLICATION _name.object_id COMPUTING save_ save_computing.cell_refinement _definition.id '_computing.cell_refinement' _alias.definition_id '_computing_cell_refinement' _definition.update 2019-01-09 _description.text ; Brief description of software used for cell refinement. ; _name.category_id computing _name.object_id cell_refinement _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text _description_example.case 'CAD-4 (Enraf-Nonius, 1989)' save_ save_computing.diffrn_collection _definition.id '_computing.diffrn_collection' loop_ _alias.definition_id '_computing_data_collection' '_computing.data_collection' _definition.update 2012-12-11 _description.text ; Description of software used to measure diffraction data. ; _name.category_id computing _name.object_id diffrn_collection _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text _description_example.case 'CAD-4 (Enraf-Nonius, 1989)' save_ save_computing.diffrn_reduction _definition.id '_computing.diffrn_reduction' loop_ _alias.definition_id '_computing_data_reduction' '_computing.data_reduction' _definition.update 2012-12-11 _description.text ; Description of software used to convert diffraction data to measured structure factors. ; _name.category_id computing _name.object_id diffrn_reduction _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text _description_example.case 'DIFDAT, SORTRF, ADDREF (Hall & Stewart, 1990)' save_ save_computing.molecular_graphics _definition.id '_computing.molecular_graphics' _alias.definition_id '_computing_molecular_graphics' _definition.update 2019-01-09 _description.text ; Brief description of software used for molecular graphics. ; _name.category_id computing _name.object_id molecular_graphics _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text save_ save_computing.publication_material _definition.id '_computing.publication_material' _alias.definition_id '_computing_publication_material' _definition.update 2019-01-09 _description.text ; Brief description of software used for publication material. ; _name.category_id computing _name.object_id publication_material _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text save_ save_computing.structure_refinement _definition.id '_computing.structure_refinement' _alias.definition_id '_computing_structure_refinement' _definition.update 2019-01-09 _description.text ; Brief description of software used for structure refinement. ; _name.category_id computing _name.object_id structure_refinement _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text _description_example.case 'SHELXL93 (Sheldrick, 1993)' save_ save_computing.structure_solution _definition.id '_computing.structure_solution' _alias.definition_id '_computing_structure_solution' _definition.update 2019-01-09 _description.text ; Brief description of software used for structure solution. ; _name.category_id computing _name.object_id structure_solution _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text _description_example.case 'SHELXS86 (Sheldrick, 1990)' save_ save_DATABASE _definition.id DATABASE _definition.scope Category _definition.class Set _definition.update 2012-12-13 _description.text ; The CATEGORY of data items recording database deposition. ; _name.category_id PUBLICATION _name.object_id DATABASE save_ save_database.csd_history _definition.id '_database.CSD_history' _alias.definition_id '_database_CSD_history' _definition.update 2012-12-13 _description.text ; The history of changes made by the Cambridge Crystallographic Data Centre and incorporated into the Cambridge Structural Database (CSD). ; _name.category_id database _name.object_id CSD_history _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text save_ save_database.dataset_doi _definition.id '_database.dataset_DOI' _alias.definition_id '_database_dataset_DOI' _definition.update 2023-02-02 _description.text ; The digital object identifier (DOI) registered to identify a data set publication associated with the structure described in the current data block. This should be used for a dataset obtained from a curated database such as CSD or PDB. A DOI is a unique character string identifying any object of intellectual property. It provides a persistent identifier for an object on a digital network and permits the association of related current data in a structured extensible way. A DOI is an implementation of the Internet concepts of Uniform Resource Name and Universal Resource Locator managed according to the specifications of the International DOI Foundation (see https://www.doi.org/). ; _name.category_id database _name.object_id dataset_DOI _type.purpose Encode _type.source Recorded _type.container Single _type.contents Text _description_example.case 10.2210/pdb4hhb/pdb save_ save_database.journal_astm _definition.id '_database.journal_ASTM' _alias.definition_id '_database_journal_ASTM' _definition.update 2012-12-13 _description.text ; ASTM CODEN designator for a journal as given in the Chemical Source List maintained by the Chemical Abstracts Service. ; _name.category_id database _name.object_id journal_ASTM _type.purpose Encode _type.source Recorded _type.container Single _type.contents Code save_ save_database.journal_csd _definition.id '_database.journal_CSD' _alias.definition_id '_database_journal_CSD' _definition.update 2012-12-13 _description.text ; The journal code used in the Cambridge Structural Database. ; _name.category_id database _name.object_id journal_CSD _type.purpose Encode _type.source Recorded _type.container Single _type.contents Code save_ save_DATABASE_CODE _definition.id DATABASE_CODE _definition.scope Category _definition.class Set _definition.update 2012-12-13 _description.text ; The CATEGORY of data items recording database deposition. These data items are assigned by database managers and should only appear in a CIF if they originate from that source. ; _name.category_id DATABASE _name.object_id DATABASE_CODE save_ save_database_code.bincstrdb _definition.id '_database_code.BIncStrDB' _definition.update 2024-03-27 _description.text ; Code assigned by the Bilbao Modulated Structures Database (B-IncStrDB). ; _name.category_id database_code _name.object_id BIncStrDB _type.purpose Encode _type.source Assigned _type.container Single _type.contents Code save_ save_database_code.cas _definition.id '_database_code.CAS' loop_ _alias.definition_id '_database_code_CAS' '_database.code_CAS' _definition.update 2012-12-13 _description.text ; Code assigned by the Chemical Abstracts Service. ; _name.category_id database_code _name.object_id CAS _type.purpose Encode _type.source Assigned _type.container Single _type.contents Code save_ save_database_code.cod _definition.id '_database_code.COD' loop_ _alias.definition_id '_database_code_COD' '_database.code_COD' _definition.update 2021-03-03 _description.text ; Code assigned by the Crystallography Open Database (COD). ; _name.category_id database_code _name.object_id COD _type.purpose Encode _type.source Assigned _type.container Single _type.contents Code save_ save_database_code.csd _definition.id '_database_code.CSD' loop_ _alias.definition_id '_database_code_CSD' '_database.code_CSD' _definition.update 2021-11-04 _description.text ; Code assigned by the Cambridge Structural Database. ; _name.category_id database_code _name.object_id CSD _type.purpose Encode _type.source Assigned _type.container Single _type.contents Word save_ save_database_code.depnum_ccdc_archive _definition.id '_database_code.depnum_CCDC_archive' loop_ _alias.definition_id '_database_code_depnum_CCDC_archive' '_database.code_depnum_CCDC_archive' _definition.update 2021-09-24 _description.text ; Deposition numbers assigned by the Cambridge Crystallographic Data Centre (CCDC) to files containing structural information archived by the CCDC. ; _name.category_id database_code _name.object_id depnum_CCDC_archive _type.purpose Encode _type.source Assigned _type.container Single _type.contents Code save_ save_database_code.depnum_ccdc_fiz _definition.id '_database_code.depnum_CCDC_fiz' loop_ _alias.definition_id '_database_code_depnum_CCDC_fiz' '_database.code_depnum_CCDC_fiz' _definition.update 2021-09-24 _description.text ; Deposition numbers assigned by the Fachinformationszentrum Karlsruhe (FIZ) to files containing structural information archived by the Cambridge Crystallographic Data Centre (CCDC). ; _name.category_id database_code _name.object_id depnum_CCDC_fiz _type.purpose Encode _type.source Assigned _type.container Single _type.contents Code save_ save_database_code.depnum_ccdc_journal _definition.id '_database_code.depnum_CCDC_journal' loop_ _alias.definition_id '_database_code_depnum_CCDC_journal' '_database.code_depnum_CCDC_journal' _definition.update 2021-09-24 _description.text ; Deposition numbers assigned by various journals to files containing structural information archived by the Cambridge Crystallographic Data Centre (CCDC). ; _name.category_id database_code _name.object_id depnum_CCDC_journal _type.purpose Encode _type.source Assigned _type.container Single _type.contents Code save_ save_database_code.icsd _definition.id '_database_code.ICSD' loop_ _alias.definition_id '_database_code_ICSD' '_database.code_ICSD' _definition.update 2012-12-13 _description.text ; Code assigned by the Inorganic Crystal Structure Database. ; _name.category_id database_code _name.object_id ICSD _type.purpose Encode _type.source Assigned _type.container Single _type.contents Code save_ save_database_code.mdf _definition.id '_database_code.MDF' loop_ _alias.definition_id '_database_code_MDF' '_database.code_MDF' _definition.update 2012-12-13 _description.text ; Code assigned in the Metals Data File. ; _name.category_id database_code _name.object_id MDF _type.purpose Encode _type.source Recorded _type.container Single _type.contents Code save_ save_database_code.nbs _definition.id '_database_code.NBS' loop_ _alias.definition_id '_database_code_NBS' '_database.code_NBS' _definition.update 2012-12-13 _description.text ; Code assigned by the NBS (NIST) Crystal Data Database. ; _name.category_id database_code _name.object_id NBS _type.purpose Encode _type.source Assigned _type.container Single _type.contents Code save_ save_database_code.pdb _definition.id '_database_code.PDB' loop_ _alias.definition_id '_database_code_PDB' '_database.code_PDB' _definition.update 2021-11-04 _description.text ; Code assigned by the Protein Data Bank. ; _name.category_id database_code _name.object_id PDB _type.purpose Encode _type.source Assigned _type.container Single _type.contents Word save_ save_database_code.pdf _definition.id '_database_code.PDF' loop_ _alias.definition_id '_database_code_PDF' '_database.code_PDF' _definition.update 2012-12-13 _description.text ; Code assigned in the Powder Diffraction File. ; _name.category_id database_code _name.object_id PDF _type.purpose Encode _type.source Assigned _type.container Single _type.contents Code save_ save_DATABASE_RELATED _definition.id DATABASE_RELATED _definition.scope Category _definition.class Loop _definition.update 2019-01-08 _description.text ; A category of items recording entries in databases that describe the same or related data. Databases wishing to insert their own canonical codes when archiving and delivering data blocks should use items from the DATABASE category. ; _name.category_id PUBLICATION _name.object_id DATABASE_RELATED _category_key.name '_database_related.id' _description_example.case ; loop_ _database_related.id _database_related.database_id _database_related.entry_code _database_related.relation _database_related.special_details 1 CAS 58-55-9 Other 'Describes the same compound.' 2 COD 2006182 Identical . 3 CSD BAPLOT01 Identical . ; _description_example.detail ; The loop relates a specific instance of a theophylline crystal structure to corresponding entries in the COD and CSD crystallographic databases as well as to the general description of the theophyline compound in the CAS registry. This example loop could potentially be added to the CIF file that is provided as supplementary material for the following publication: Ebisuzaki, Y. et al. (1997). Acta Crystallographica, Section C: Crystal Structure Communications, 53(6), 777-779. https://doi.org/10.1107/S0108270197001960 ; save_ save_database_related.database_id _definition.id '_database_related.database_id' _definition.update 2023-02-02 _description.text ; An identifier for the database that contains the related dataset. ; _name.category_id database_related _name.object_id database_id _type.purpose State _type.source Recorded _type.container Single _type.contents Word _import.get [{'file':templ_enum.cif 'save':database_list}] save_ save_database_related.entry_code _definition.id '_database_related.entry_code' _definition.update 2019-01-08 _description.text ; The code used by the database referred to in _database_related.database_id to identify the related dataset. ; _name.category_id database_related _name.object_id entry_code _type.purpose Encode _type.source Recorded _type.container Single _type.contents Text save_ save_database_related.id _definition.id '_database_related.id' _definition.update 2023-02-02 _description.text ; An identifier for this database reference. ; _name.category_id database_related _name.object_id id _type.purpose Key _type.source Recorded _type.container Single _type.contents Word save_ save_database_related.relation _definition.id '_database_related.relation' _definition.update 2023-02-03 _description.text ; The general relationship of the data in the data block to the dataset referred to in the database. ; _name.category_id database_related _name.object_id relation _type.purpose State _type.source Recorded _type.container Single _type.contents Text loop_ _enumeration_set.state _enumeration_set.detail Identical ; The dataset contents are identical. ; Subset ; The dataset contents are a proper subset of the contents of the data block. ; Superset ; The dataset contents include the contents of the data block. ; Derived ; The dataset contents are derivable from the contents of the data block. ; Common ; The dataset contents share a common source. ; Other ; The dataset contents are related to the contents of the data block in a way not included elsewhere in this list. In case this value is used, it is strongly recommended to also provide the specifics of the relationship using the _database_related.special_details data item. ; save_ save_database_related.special_details _definition.id '_database_related.special_details' _definition.update 2019-01-08 _description.text ; Information about the external dataset and relationship not encoded elsewhere. ; _name.category_id database_related _name.object_id special_details _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text save_ save_DISPLAY _definition.id DISPLAY _definition.scope Category _definition.class Set _definition.update 2012-05-07 _description.text ; The CATEGORY of data items used to enumerate the display parameters used in the discipline. ; _name.category_id PUBLICATION _name.object_id DISPLAY save_ save_DISPLAY_COLOUR _definition.id DISPLAY_COLOUR _definition.scope Category _definition.class Loop _definition.update 2021-06-29 _description.text ; The CATEGORY of data items used to enumerate the display colour codes used in the discipline. ; _name.category_id DISPLAY _name.object_id DISPLAY_COLOUR _category_key.name '_display_colour.hue' save_ save_display_colour.blue _definition.id '_display_colour.blue' _name.category_id display_colour _name.object_id blue _import.get [{'file':templ_attr.cif 'save':display_colour}] save_ save_display_colour.green _definition.id '_display_colour.green' _name.category_id display_colour _name.object_id green _import.get [{'file':templ_attr.cif 'save':display_colour}] save_ save_display_colour.hue _definition.id '_display_colour.hue' _definition.update 2023-02-06 _description.text ; Colour hue as an enumerated code. ; _name.category_id display_colour _name.object_id hue _type.purpose State _type.source Assigned _type.container Single _type.contents Word _import.get [{'file':templ_enum.cif 'save':colour_rgb}] save_ save_display_colour.red _definition.id '_display_colour.red' _name.category_id display_colour _name.object_id red _import.get [{'file':templ_attr.cif 'save':display_colour}] save_ save_display_colour.rgb _definition.id '_display_colour.RGB' _definition.update 2021-03-01 _description.text ; The red-green-blue intensities, bases 256, for each colour code. ; _name.category_id display_colour _name.object_id RGB _type.purpose Number _type.source Derived _type.container List _type.dimension '[3]' _type.contents Integer _units.code none _method.purpose Evaluation _method.expression ; With c as display_colour _display_colour.RGB = [ c.red, c.green, c.blue ] ; save_ save_JOURNAL _definition.id JOURNAL _definition.scope Category _definition.class Set _definition.update 2012-12-11 _description.text ; Category of items recording details about the book-keeping by the journal staff when processing a CIF submitted for publication. The creator of a CIF will not normally specify these data items. ; _name.category_id PUBLICATION _name.object_id JOURNAL save_ save_journal.coden_astm _definition.id '_journal.coden_ASTM' _alias.definition_id '_journal_coden_ASTM' _definition.update 2012-12-11 _description.text ; ASTM code assigned to journal. ; _name.category_id journal _name.object_id coden_ASTM _type.purpose Encode _type.source Assigned _type.container Single _type.contents Code save_ save_journal.coden_cambridge _definition.id '_journal.coden_Cambridge' _alias.definition_id '_journal_coden_Cambridge' _definition.update 2012-12-11 _description.text ; Cambridge Cryst. Data Centre code assigned to journal. ; _name.category_id journal _name.object_id coden_Cambridge _type.purpose Encode _type.source Assigned _type.container Single _type.contents Code save_ save_journal.data_validation_number _definition.id '_journal.data_validation_number' _alias.definition_id '_journal_data_validation_number' _definition.update 2021-10-27 _description.text ; Journal data items are defined by the journal staff. ; _name.category_id journal _name.object_id 'data_validation_number' _type.purpose Encode _type.source Recorded _type.container Single _type.contents Word save_ save_journal.issue _definition.id '_journal.issue' _alias.definition_id '_journal_issue' _definition.update 2021-11-12 _description.text ; Issue identifier within the journal. ; _name.category_id journal _name.object_id issue _type.purpose Encode _type.source Recorded _type.container Single _type.contents Text loop_ _description_example.case '2' 'Special Issue' save_ save_journal.language _definition.id '_journal.language' _alias.definition_id '_journal_language' _definition.update 2012-12-11 _description.text ; Language of the publication. ; _name.category_id journal _name.object_id language _type.purpose Encode _type.source Recorded _type.container Single _type.contents Text save_ save_journal.name_full _definition.id '_journal.name_full' _alias.definition_id '_journal_name_full' _definition.update 2012-12-11 _description.text ; Full name of the journal. ; _name.category_id journal _name.object_id name_full _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text save_ save_journal.page_first _definition.id '_journal.page_first' _alias.definition_id '_journal_page_first' _definition.update 2012-12-11 _description.text ; First page of the publication in the journal. ; _name.category_id journal _name.object_id page_first _type.purpose Encode _type.source Recorded _type.container Single _type.contents Text save_ save_journal.page_last _definition.id '_journal.page_last' _alias.definition_id '_journal_page_last' _definition.update 2012-12-11 _description.text ; Last page of the publication in the journal. ; _name.category_id journal _name.object_id page_last _type.purpose Encode _type.source Recorded _type.container Single _type.contents Text save_ save_journal.paper_category _definition.id '_journal.paper_category' _alias.definition_id '_journal_paper_category' _definition.update 2021-11-04 _description.text ; Category of the publication in the journal. ; _name.category_id journal _name.object_id paper_category _type.purpose Encode _type.source Recorded _type.container Single _type.contents Text save_ save_journal.paper_doi _definition.id '_journal.paper_DOI' _alias.definition_id '_journal_paper_DOI' _definition.update 2021-12-01 _description.text ; DOI of the publication in the journal. ; _name.category_id journal _name.object_id paper_DOI _type.purpose Encode _type.source Recorded _type.container Single _type.contents Text _description_example.case 10.5555/12345678 save_ save_journal.paper_number _definition.id '_journal.paper_number' _definition.update 2023-02-02 _description.text ; Article number that is used by some journals instead of a page range. Usually applies to electronic-only journals. ; _name.category_id journal _name.object_id paper_number _type.purpose Encode _type.source Recorded _type.container Single _type.contents Text loop_ _description_example.case e0222394 L041303 044501 save_ save_journal.paper_pages _definition.id '_journal.paper_pages' _definition.update 2023-02-02 _description.text ; Number of pages in the journal article. ; _name.category_id journal _name.object_id paper_pages _type.purpose Number _type.source Recorded _type.container Single _type.contents Integer _enumeration.range 1: _units.code none loop_ _description_example.case 1 4 13 save_ save_journal.paper_url _definition.id '_journal.paper_URL' _definition.update 2023-01-26 _description.text ; The Uniform Resource Locator (URL) of the publication. The _journal.paper_DOI data item should be used in preference to this item when possible. ; _name.category_id journal _name.object_id paper_URL _type.purpose Encode _type.source Recorded _type.container Single _type.contents Uri _description_example.case https://arxiv.org/abs/1203.5146v4 save_ save_journal.suppl_publ_number _definition.id '_journal.suppl_publ_number' _alias.definition_id '_journal_suppl_publ_number' _definition.update 2021-11-04 _description.text ; Number of the supplementary publication. ; _name.category_id journal _name.object_id suppl_publ_number _type.purpose Encode _type.source Recorded _type.container Single _type.contents Text save_ save_journal.suppl_publ_pages _definition.id '_journal.suppl_publ_pages' _alias.definition_id '_journal_suppl_publ_pages' _definition.update 2021-03-01 _description.text ; Number of pages in the supplementary publication. ; _name.category_id journal _name.object_id suppl_publ_pages _type.purpose Number _type.source Recorded _type.container Single _type.contents Integer _enumeration.range 1: _units.code none save_ save_journal.validation_number _definition.id '_journal.validation_number' _definition.update 2013-01-23 _description.text ; Data validation number assigned to journal. ; _name.category_id journal _name.object_id validation_number _type.purpose Encode _type.source Assigned _type.container Single _type.contents Code save_ save_journal.volume _definition.id '_journal.volume' _alias.definition_id '_journal_volume' _definition.update 2021-03-01 _description.text ; Volume number of the publication. ; _name.category_id journal _name.object_id volume _type.purpose Number _type.source Recorded _type.container Single _type.contents Integer _enumeration.range 1: _units.code none save_ save_journal.year _definition.id '_journal.year' _alias.definition_id '_journal_year' _definition.update 2021-11-14 _description.text ; Year of the publication. ; _name.category_id journal _name.object_id year _type.purpose Number _type.source Recorded _type.container Single _type.contents Integer _units.code none save_ save_JOURNAL_COEDITOR _definition.id JOURNAL_COEDITOR _definition.scope Category _definition.class Set _definition.update 2021-08-18 _description.text ; Category of items recording coeditor details. ; _name.category_id JOURNAL _name.object_id JOURNAL_COEDITOR save_ save_journal_coeditor.address _definition.id '_journal_coeditor.address' loop_ _alias.definition_id '_journal_coeditor_address' '_journal.coeditor_address' _definition.update 2012-12-11 _description.text ; The postal address of the coeditor. ; _name.category_id journal_coeditor _name.object_id address _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text save_ save_journal_coeditor.code _definition.id '_journal_coeditor.code' loop_ _alias.definition_id '_journal_coeditor_code' '_journal.coeditor_code' _definition.update 2012-12-11 _description.text ; The coeditor identifier. ; _name.category_id journal_coeditor _name.object_id code _type.purpose Encode _type.source Recorded _type.container Single _type.contents Code save_ save_journal_coeditor.email _definition.id '_journal_coeditor.email' loop_ _alias.definition_id '_journal_coeditor_email' '_journal.coeditor_email' _definition.update 2012-12-11 _description.text ; The email address of the coeditor. ; _name.category_id journal_coeditor _name.object_id email _type.purpose Encode _type.source Recorded _type.container Single _type.contents Text save_ save_journal_coeditor.fax _definition.id '_journal_coeditor.fax' loop_ _alias.definition_id '_journal_coeditor_fax' '_journal.coeditor_fax' _definition.update 2012-12-11 _description.text ; The fax number of the coeditor. ; _name.category_id journal_coeditor _name.object_id fax _type.purpose Encode _type.source Recorded _type.container Single _type.contents Text save_ save_journal_coeditor.name _definition.id '_journal_coeditor.name' loop_ _alias.definition_id '_journal_coeditor_name' '_journal.coeditor_name' _definition.update 2012-12-11 _description.text ; The name of the coeditor. ; _name.category_id journal_coeditor _name.object_id name _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text save_ save_journal_coeditor.notes _definition.id '_journal_coeditor.notes' loop_ _alias.definition_id '_journal_coeditor_notes' '_journal.coeditor_notes' _definition.update 2012-12-11 _description.text ; Notes on coeditor interaction wrt this publication. ; _name.category_id journal_coeditor _name.object_id notes _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text save_ save_journal_coeditor.phone _definition.id '_journal_coeditor.phone' loop_ _alias.definition_id '_journal_coeditor_phone' '_journal.coeditor_phone' _definition.update 2012-12-11 _description.text ; The phone number of the coeditor. ; _name.category_id journal_coeditor _name.object_id phone _type.purpose Encode _type.source Recorded _type.container Single _type.contents Text save_ save_JOURNAL_DATE _definition.id JOURNAL_DATE _definition.scope Category _definition.class Set _definition.update 2012-12-11 _description.text ; Category of items recording dates of publication processing. ; _name.category_id JOURNAL _name.object_id JOURNAL_DATE save_ save_journal_date.accepted _definition.id '_journal_date.accepted' loop_ _alias.definition_id '_journal_date_accepted' '_journal.date_accepted' _definition.update 2021-03-03 _description.text ; Date when the publication was accepted. ; _name.category_id journal_date _name.object_id accepted _type.purpose Encode _type.source Recorded _type.container Single _type.contents Date save_ save_journal_date.from_coeditor _definition.id '_journal_date.from_coeditor' loop_ _alias.definition_id '_journal_date_from_coeditor' '_journal.date_from_coeditor' _definition.update 2021-03-03 _description.text ; Date when the publication was received from the coeditor. ; _name.category_id journal_date _name.object_id from_coeditor _type.purpose Encode _type.source Recorded _type.container Single _type.contents Date save_ save_journal_date.printers_final _definition.id '_journal_date.printers_final' loop_ _alias.definition_id '_journal_date_printers_final' '_journal.date_printers_final' _definition.update 2021-03-03 _description.text ; Date when the publication was last sent to the printers. ; _name.category_id journal_date _name.object_id printers_final _type.purpose Encode _type.source Recorded _type.container Single _type.contents Date save_ save_journal_date.printers_first _definition.id '_journal_date.printers_first' loop_ _alias.definition_id '_journal_date_printers_first' '_journal.date_printers_first' _definition.update 2021-03-03 _description.text ; Date when the publication was first sent to the printers. ; _name.category_id journal_date _name.object_id printers_first _type.purpose Encode _type.source Recorded _type.container Single _type.contents Date save_ save_journal_date.proofs_in _definition.id '_journal_date.proofs_in' loop_ _alias.definition_id '_journal_date_proofs_in' '_journal.date_proofs_in' _definition.update 2021-03-03 _description.text ; Date when the publication proofs were received. ; _name.category_id journal_date _name.object_id proofs_in _type.purpose Encode _type.source Recorded _type.container Single _type.contents Date save_ save_journal_date.proofs_out _definition.id '_journal_date.proofs_out' loop_ _alias.definition_id '_journal_date_proofs_out' '_journal.date_proofs_out' _definition.update 2021-03-03 _description.text ; Date when the publication proofs were sent out. ; _name.category_id journal_date _name.object_id proofs_out _type.purpose Encode _type.source Recorded _type.container Single _type.contents Date save_ save_journal_date.recd_copyright _definition.id '_journal_date.recd_copyright' loop_ _alias.definition_id '_journal_date_recd_copyright' '_journal.date_recd_copyright' _definition.update 2021-03-03 _description.text ; Date when the completed copyright was received. ; _name.category_id journal_date _name.object_id recd_copyright _type.purpose Encode _type.source Recorded _type.container Single _type.contents Date save_ save_journal_date.recd_electronic _definition.id '_journal_date.recd_electronic' loop_ _alias.definition_id '_journal_date_recd_electronic' '_journal.date_recd_electronic' _definition.update 2021-03-03 _description.text ; Date when the publication was received electronically. ; _name.category_id journal_date _name.object_id recd_electronic _type.purpose Encode _type.source Recorded _type.container Single _type.contents Date save_ save_journal_date.recd_hard_copy _definition.id '_journal_date.recd_hard_copy' loop_ _alias.definition_id '_journal_date_recd_hard_copy' '_journal.date_recd_hard_copy' _definition.update 2021-03-03 _description.text ; Date when the publication was received as hard copy. ; _name.category_id journal_date _name.object_id recd_hard_copy _type.purpose Encode _type.source Recorded _type.container Single _type.contents Date save_ save_journal_date.to_coeditor _definition.id '_journal_date.to_coeditor' loop_ _alias.definition_id '_journal_date_to_coeditor' '_journal.date_to_coeditor' _definition.update 2021-03-03 _description.text ; Date when the publication was sent to the coeditor. ; _name.category_id journal_date _name.object_id to_coeditor _type.purpose Encode _type.source Recorded _type.container Single _type.contents Date save_ save_JOURNAL_INDEX _definition.id JOURNAL_INDEX _definition.scope Category _definition.class Loop _definition.update 2021-06-29 _description.text ; Category of items describing publication indices. ; _name.category_id JOURNAL _name.object_id JOURNAL_INDEX _category_key.name '_journal_index.id' save_ save_journal_index.id _definition.id '_journal_index.id' _definition.update 2023-07-13 _description.text ; Unique identifier for a journal index entry. ; _name.category_id journal_index _name.object_id id _type.purpose Key _type.source Assigned _type.container Single _type.contents Word save_ save_journal_index.subterm _definition.id '_journal_index.subterm' _alias.definition_id '_journal_index_subterm' _definition.update 2012-12-11 _description.text ; Sub-term index assigned for the publication. ; _name.category_id journal_index _name.object_id subterm _type.purpose Encode _type.source Assigned _type.container Single _type.contents Text save_ save_journal_index.term _definition.id '_journal_index.term' _alias.definition_id '_journal_index_term' _definition.update 2012-12-11 _description.text ; Term index assigned for the publication. ; _name.category_id journal_index _name.object_id term _type.purpose Encode _type.source Assigned _type.container Single _type.contents Text save_ save_journal_index.type _definition.id '_journal_index.type' _alias.definition_id '_journal_index_type' _definition.update 2021-07-07 _description.text ; Type of index assigned for the publication. ; _name.category_id journal_index _name.object_id type _type.purpose State _type.source Assigned _type.container Single _type.contents Text loop_ _enumeration_set.state _enumeration_set.detail O 'Organic formula index.' I 'Inorganic formula index.' M 'Metal-organic formula index.' S 'Subject index.' _enumeration.default O save_ save_JOURNAL_TECHEDITOR _definition.id JOURNAL_TECHEDITOR _definition.scope Category _definition.class Set _definition.update 2012-12-11 _description.text ; Category of items recording details of the technical editor processing this publication. ; _name.category_id JOURNAL _name.object_id JOURNAL_TECHEDITOR save_ save_journal_techeditor.address _definition.id '_journal_techeditor.address' loop_ _alias.definition_id '_journal_techeditor_address' '_journal.techeditor_address' _definition.update 2012-12-11 _description.text ; Postal address of the technical editor for this publication. ; _name.category_id journal_techeditor _name.object_id address _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text save_ save_journal_techeditor.code _definition.id '_journal_techeditor.code' loop_ _alias.definition_id '_journal_techeditor_code' '_journal.techeditor_code' _definition.update 2021-11-04 _description.text ; Code of the technical editor for this publication. ; _name.category_id journal_techeditor _name.object_id code _type.purpose Encode _type.source Recorded _type.container Single _type.contents Text save_ save_journal_techeditor.email _definition.id '_journal_techeditor.email' loop_ _alias.definition_id '_journal_techeditor_email' '_journal.techeditor_email' _definition.update 2012-12-11 _description.text ; Email address of the technical editor for this publication. ; _name.category_id journal_techeditor _name.object_id email _type.purpose Encode _type.source Recorded _type.container Single _type.contents Text save_ save_journal_techeditor.fax _definition.id '_journal_techeditor.fax' loop_ _alias.definition_id '_journal_techeditor_fax' '_journal.techeditor_fax' _definition.update 2012-12-11 _description.text ; Fax number of the technical editor for this publication. ; _name.category_id journal_techeditor _name.object_id fax _type.purpose Encode _type.source Recorded _type.container Single _type.contents Text save_ save_journal_techeditor.name _definition.id '_journal_techeditor.name' loop_ _alias.definition_id '_journal_techeditor_name' '_journal.techeditor_name' _definition.update 2012-12-11 _description.text ; Name of the technical editor for this publication. ; _name.category_id journal_techeditor _name.object_id name _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text save_ save_journal_techeditor.notes _definition.id '_journal_techeditor.notes' loop_ _alias.definition_id '_journal_techeditor_notes' '_journal.techeditor_notes' _definition.update 2012-12-11 _description.text ; Notes of the technical editor for this publication. ; _name.category_id journal_techeditor _name.object_id notes _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text save_ save_journal_techeditor.phone _definition.id '_journal_techeditor.phone' loop_ _alias.definition_id '_journal_techeditor_phone' '_journal.techeditor_phone' _definition.update 2012-12-11 _description.text ; Phone number of the technical editor for this publication. ; _name.category_id journal_techeditor _name.object_id phone _type.purpose Encode _type.source Recorded _type.container Single _type.contents Text save_ save_PUBL _definition.id PUBL _definition.scope Category _definition.class Set _definition.update 2012-05-07 _description.text ; Data items in the PUBL category are used when submitting a manuscript for publication. They refer either to the paper as a whole, or to specific named elements within a paper (such as the title and abstract, or the Comment and Experimental sections of Acta Crystallographica Section C). The data items in the PUBL_BODY category should be used for the textual content of other submissions. Typically, each journal will supply a list of the specific items it requires in its Notes for Authors. ; _name.category_id PUBLICATION _name.object_id PUBL save_ save_publ.contact_letter _definition.id '_publ.contact_letter' _alias.definition_id '_publ_contact_letter' _definition.update 2012-11-29 _description.text ; A letter submitted to the journal editor by the contact author. ; _name.category_id publ _name.object_id contact_letter _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text save_ save_PUBL_AUTHOR _definition.id PUBL_AUTHOR _definition.scope Category _definition.class Loop _definition.update 2021-06-29 _description.text ; Category of data items recording the author information. ; _name.category_id PUBL _name.object_id PUBL_AUTHOR _category_key.name '_publ_author.id' save_ save_publ_author.address _definition.id '_publ_author.address' _alias.definition_id '_publ_author_address' _definition.update 2019-01-09 _description.text ; The address of a publication author. If there is more than one author, this will be looped with _publ_author.name. ; _name.category_id publ_author _name.object_id address _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text _description_example.case ; Department Institute Street City and postcode COUNTRY ; save_ save_publ_author.email _definition.id '_publ_author.email' _alias.definition_id '_publ_author_email' _definition.update 2019-01-09 _description.text ; The e-mail address of a publication author. If there is more than one author, this will be looped with _publ_author.name. The format of e-mail addresses is given in Section 3.4, Address Specification, of Internet Message Format, RFC 2822, P. Resnick (Editor), Network Standards Group, April 2001. ; _name.category_id publ_author _name.object_id email _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text save_ save_publ_author.footnote _definition.id '_publ_author.footnote' _alias.definition_id '_publ_author_footnote' _definition.update 2012-12-13 _description.text ; A footnote accompanying an author's name in the list of authors of a paper. Typically indicates sabbatical address, additional affiliations or date of decease. ; _name.category_id publ_author _name.object_id footnote _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text save_ save_publ_author.id _definition.id '_publ_author.id' _definition.update 2023-02-02 _description.text ; Arbitrary identifier for this author. ; _name.category_id publ_author _name.object_id id _type.purpose Key _type.source Related _type.container Single _type.contents Word _method.purpose Definition _method.expression ; _enumeration.default = Unique_id(publ_author.id) ; save_ save_publ_author.id_audit _definition.id '_publ_author.id_audit' _definition.update 2023-02-02 _description.text ; Identifier corresponding to this author in the AUDIT_AUTHOR category list, if present. ; _name.category_id publ_author _name.object_id id_audit _name.linked_item_id '_audit_author.id' _type.purpose Link _type.source Related _type.container Single _type.contents Word save_ save_publ_author.id_iucr _definition.id '_publ_author.id_IUCr' _alias.definition_id '_publ_author_id_IUCr' _definition.update 2023-02-02 _description.text ; Identifier in the IUCr contact database of a publication author. This identifier may be available from the World Directory of Crystallographers (http://wdc.iucr.org). ; _name.category_id publ_author _name.object_id id_IUCr _type.purpose Encode _type.source Recorded _type.container Single _type.contents Word save_ save_publ_author.id_orcid _definition.id '_publ_author.id_ORCID' _alias.definition_id '_publ_author_id_ORCID' _definition.update 2023-02-02 _description.text ; Identifier in the ORCID Registry of a publication author. ORCID is an open, non-profit, community-driven service to provide a registry of unique researcher identifiers (https://orcid.org/). ; _name.category_id publ_author _name.object_id id_ORCID _type.purpose Encode _type.source Recorded _type.container Single _type.contents Code _description_example.case 0000-0003-0391-0002 save_ save_publ_author.name _definition.id '_publ_author.name' _alias.definition_id '_publ_author_name' _definition.update 2023-01-10 _description.text ; The name of a publication author. If there are multiple authors, this will be looped with _publ_author.address. The family name(s), followed by a comma and including any dynastic components, precedes the first names or initials. For authors with only one name, provide the full name without abbreviation. ; _name.category_id publ_author _name.object_id name _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text loop_ _description_example.case "Bleary, Percival R." "O'Neil, F.K." "Van den Bossche, G." "Yang, D.-L." "Simonov, Yu.A" "Müller, H.A." "Ross II, C.R." "Chandra" save_ save_publ_author.phone _definition.id '_publ_author.phone' _alias.definition_id '_publ_author_phone' _definition.update 2014-06-12 _description.text ; Telephone number of the author submitting the manuscript and data block. The recommended style starts with the international dialing prefix, followed by the area code in parentheses, followed by the local number and any extension number prefixed by 'x', with no spaces. The earlier convention of including the international dialing prefix in parentheses is no longer recommended. ; _name.category_id publ_author _name.object_id phone _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text loop_ _description_example.case 12(34)9477330 12()349477330 12(34)9477330x5543 save_ save_PUBL_BODY _definition.id PUBL_BODY _definition.scope Category _definition.class Loop _definition.update 2021-06-29 _description.text ; Data items in the PUBL_BODY category permit labelling of different text sections within the body of a submitted paper. Note that these should not be used in a paper which has a standard format with sections tagged by specific data names (such as in Acta Crystallographica Section C). Typically, each journal will supply a list of the specific items it requires in its Notes for Authors. ; _name.category_id PUBL _name.object_id PUBL_BODY _category_key.name '_publ_body.label' save_ save_publ_body.contents _definition.id '_publ_body.contents' _alias.definition_id '_publ_body_contents' _definition.update 2012-12-13 _description.text ; A text section of a submitted paper. ; _name.category_id publ_body _name.object_id contents _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text save_ save_publ_body.element _definition.id '_publ_body.element' _alias.definition_id '_publ_body_element' _definition.update 2012-12-13 _description.text ; The functional role of the associated text section. ; _name.category_id publ_body _name.object_id element _type.purpose State _type.source Assigned _type.container Single _type.contents Text loop_ _enumeration_set.state section subsection subsubsection appendix footnote _enumeration.default section save_ save_publ_body.format _definition.id '_publ_body.format' _alias.definition_id '_publ_body_format' _definition.update 2012-12-13 _description.text ; Enumerated state indicating the appropriate typesetting conventions for accented characters and special symbols in the text section. ; _name.category_id publ_body _name.object_id format _type.purpose State _type.source Assigned _type.container Single _type.contents Text loop_ _enumeration_set.state _enumeration_set.detail ascii 'No coding for special symbols.' cif 'CIF convention.' latex 'LaTeX.' rtf 'Rich Text Format.' sgml 'SGML (ISO 8879).' tex 'TeX.' troff 'troff or nroff.' _enumeration.default cif save_ save_publ_body.label _definition.id '_publ_body.label' _alias.definition_id '_publ_body_label' _definition.update 2021-10-27 _description.text ; Unique identifier for each part of the body of the paper. ; _name.category_id publ_body _name.object_id label _type.purpose Encode _type.source Assigned _type.container Single _type.contents Word loop_ _description_example.case 1 1.1 2.1.3 save_ save_publ_body.title _definition.id '_publ_body.title' _alias.definition_id '_publ_body_title' _definition.update 2012-12-13 _description.text ; Title of the associated section of text. ; _name.category_id publ_body _name.object_id title _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text save_ save_PUBL_CONTACT_AUTHOR _definition.id PUBL_CONTACT_AUTHOR _definition.scope Category _definition.class Loop _definition.update 2021-06-29 _description.text ; Category of items describing contact author(s) details. ; _name.category_id PUBL _name.object_id PUBL_CONTACT_AUTHOR _category_key.name '_publ_contact_author.id' save_ save_publ_contact_author.address _definition.id '_publ_contact_author.address' loop_ _alias.definition_id '_publ_contact_author_address' '_publ.contact_author_address' _definition.update 2012-11-29 _description.text ; The address of the author submitting the manuscript and data block. This is the person contacted by the journal editorial staff. ; _name.category_id publ_contact_author _name.object_id address _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text _description_example.case ; Department of Chemistry and Biochemistry University of Guelph Ontario Canada N1G 2W1 ; save_ save_publ_contact_author.contact_details _definition.id '_publ_contact_author.contact_details' loop_ _definition_replaced.id _definition_replaced.by 1 '_publ_contact_author.name' 2 '_publ_contact_author.address' loop_ _alias.definition_id '_publ_contact_author' '_publ.contact_author' _definition.update 2024-08-28 _description.text ; DEPRECATED. The _publ_contact_author.name and _publ_contact_author.address data items should be used instead of this item. The name and address of the author submitting the manuscript and data block. This is the person contacted by the journal editorial staff. ; _name.category_id publ_contact_author _name.object_id contact_details _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text _description_example.case ; Professor George Ferguson Department of Chemistry and Biochemistry University of Guelph Ontario Canada N1G 2W1 ; save_ save_publ_contact_author.email _definition.id '_publ_contact_author.email' loop_ _alias.definition_id '_publ_contact_author_email' '_publ.contact_author_email' _definition.update 2014-06-12 _description.text ; E-mail address in a form recognizable to international networks. The format of e-mail addresses is given in Section 3.4, Address Specification, of Internet Message Format, RFC 2822, P. Resnick (Editor), Network Standards Group, April 2001. ; _name.category_id publ_contact_author _name.object_id email _type.purpose Encode _type.source Recorded _type.container Single _type.contents Text loop_ _description_example.case name@host.domain.country banjo.patterson@gulgong.edu.au save_ save_publ_contact_author.fax _definition.id '_publ_contact_author.fax' loop_ _alias.definition_id '_publ_contact_author_fax' '_publ.contact_author_fax' _definition.update 2012-11-29 _description.text ; Facsimile telephone number of the author submitting the manuscript and data block. The recommended style is the international dialing prefix, followed by the area code in parentheses, followed by the local number with no spaces. The earlier convention of including the international dialing prefix in parentheses is no longer recommended. ; _name.category_id publ_contact_author _name.object_id fax _type.purpose Encode _type.source Recorded _type.container Single _type.contents Text save_ save_publ_contact_author.id _definition.id '_publ_contact_author.id' _definition.update 2023-02-02 _description.text ; Arbitrary identifier for this author. ; _name.category_id publ_contact_author _name.object_id id _name.linked_item_id '_publ_author.id' _type.purpose Link _type.source Related _type.container Single _type.contents Word _method.purpose Definition _method.expression ; with pca as publ_contact_author count = 0 target = '' loop pa as publ_author { if (pca.name == pa.name) { count++ target = pa.id } } if (count == 1) { _enumeration.default = target } else { _enumeration.default = missing } ; save_ save_publ_contact_author.id_iucr _definition.id '_publ_contact_author.id_IUCr' _alias.definition_id '_publ_contact_author_id_IUCr' _definition.update 2023-02-02 _description.text ; Identifier in the IUCr contact database of the author submitting the manuscript and data block. This identifier may be available from the World Directory of Crystallographers (https://wdc.iucr.org/). ; _name.category_id publ_contact_author _name.object_id id_IUCr _type.purpose Encode _type.source Recorded _type.container Single _type.contents Word save_ save_publ_contact_author.id_orcid _definition.id '_publ_contact_author.id_ORCID' _alias.definition_id '_publ_contact_author_id_ORCID' _definition.update 2023-02-02 _description.text ; Identifier in the ORCID Registry of the author submitting the manuscript and data block. ORCID is an open, non-profit, community-driven service to provide a registry of unique researcher identifiers (https://orcid.org/). ; _name.category_id publ_contact_author _name.object_id id_ORCID _type.purpose Encode _type.source Recorded _type.container Single _type.contents Code _description_example.case 0000-0003-0391-0002 save_ save_publ_contact_author.name _definition.id '_publ_contact_author.name' loop_ _alias.definition_id '_publ_contact_author_name' '_publ.contact_author_name' _definition.update 2012-11-29 _description.text ; The name of the author(s) submitting the manuscript and data block. This is the person contacted by the journal editorial staff. ; _name.category_id publ_contact_author _name.object_id name _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text _description_example.case 'Professor George Ferguson' save_ save_publ_contact_author.phone _definition.id '_publ_contact_author.phone' loop_ _alias.definition_id '_publ_contact_author_phone' '_publ.contact_author_phone' _definition.update 2012-11-29 _description.text ; Telephone number of author submitting the manuscript and data block. The recommended style is the international dialing prefix, followed by the area code in parentheses, followed by the local number and any extension number prefixed by 'x', with no spaces. The earlier convention of including the international dialing prefix in parentheses is no longer recommended. ; _name.category_id publ_contact_author _name.object_id phone _type.purpose Encode _type.source Recorded _type.container Single _type.contents Text loop_ _description_example.case 12(34)9477330 12()349477330 12(34)9477330x5543 save_ save_PUBL_MANUSCRIPT _definition.id PUBL_MANUSCRIPT _definition.scope Category _definition.class Set _definition.update 2012-12-13 _description.text ; Category of items describing the publication manuscript. ; _name.category_id PUBL _name.object_id PUBL_MANUSCRIPT save_ save_publ_manuscript.creation _definition.id '_publ_manuscript.creation' loop_ _alias.definition_id '_publ_manuscript_creation' '_publ.manuscript_creation' _definition.update 2023-01-13 _description.text ; A description of the word processor package and computer used to create the manuscript stored as _publ_manuscript.processed. ; _name.category_id publ_manuscript _name.object_id creation _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text save_ save_publ_manuscript.processed _definition.id '_publ_manuscript.processed' loop_ _alias.definition_id '_publ_manuscript_processed' '_publ.manuscript_processed' _definition.update 2012-11-29 _description.text ; The full manuscript of a paper (excluding possibly the figures and the tables) output in ASCII characters from a word processor. Information about the generation of this data item must be specified in the data item _publ_manuscript.creation. ; _name.category_id publ_manuscript _name.object_id processed _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text save_ save_publ_manuscript.text _definition.id '_publ_manuscript.text' loop_ _alias.definition_id '_publ_manuscript_text' '_publ.manuscript_text' _definition.update 2012-11-29 _description.text ; The full manuscript of a paper (excluding figures and possibly the tables) output as standard ASCII text. ; _name.category_id publ_manuscript _name.object_id text _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text save_ save_PUBL_MANUSCRIPT_INCL_EXTRA _definition.id PUBL_MANUSCRIPT_INCL_EXTRA _definition.scope Category _definition.class Loop _definition.update 2021-06-29 _description.text ; Category of data items that allow the authors of a manuscript to submit for publication data names that should be added to the standard request list employed by journal printing software. Although these fields are primarily intended to identify CIF data items that the author wishes to include in a published paper, they can also be used to identify data names created so that non-CIF items can be included in the publication. Note that *.item names MUST be enclosed in single quotes. ; _name.category_id PUBL_MANUSCRIPT _name.object_id PUBL_MANUSCRIPT_INCL_EXTRA _category_key.name '_publ_manuscript_incl_extra.item' save_ save_publ_manuscript_incl_extra.defn _definition.id '_publ_manuscript_incl_extra.defn' loop_ _alias.definition_id '_publ_manuscript_incl_extra_defn' '_publ_manuscript_incl.extra_defn' _definition.update 2012-12-13 _description.text ; Yes/No flags whether the corresponding data item marked for inclusion in a journal request list is a standard CIF definition or not. ; _name.category_id publ_manuscript_incl_extra _name.object_id defn _type.purpose State _type.source Assigned _type.container Single _type.contents Text loop_ _enumeration_set.state _enumeration_set.detail yes 'Include item in journal request list.' y 'Include item in journal request list.' no 'Exclude item in journal request list.' n 'Exclude item in journal request list.' _enumeration.default yes save_ save_publ_manuscript_incl_extra.info _definition.id '_publ_manuscript_incl_extra.info' loop_ _alias.definition_id '_publ_manuscript_incl_extra_info' '_publ_manuscript_incl.extra_info' _definition.update 2012-12-13 _description.text ; A short note indicating the reason why the author wishes the corresponding data item marked for inclusion in the journal request list to be published. ; _name.category_id publ_manuscript_incl_extra _name.object_id info _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text save_ save_publ_manuscript_incl_extra.item _definition.id '_publ_manuscript_incl_extra.item' loop_ _alias.definition_id '_publ_manuscript_incl_extra_item' '_publ_manuscript_incl.extra_item' _definition.update 2012-12-13 _description.text ; The data name (i.e. Tag) of a specific data item included in the manuscript which is not normally requested by the journal. The values of this item are the extra data names (which MUST be enclosed in single quotes) that will be added to the journal request list. ; _name.category_id publ_manuscript_incl_extra _name.object_id item _type.purpose Encode _type.source Assigned _type.container Single _type.contents Tag save_ save_PUBL_REQUESTED _definition.id PUBL_REQUESTED _definition.scope Category _definition.class Set _definition.update 2012-12-13 _description.text ; CATEGORY of data items that enable the author to make specific requests to the journal office for processing. ; _name.category_id PUBL _name.object_id PUBL_REQUESTED save_ save_publ_requested.category _definition.id '_publ_requested.category' loop_ _alias.definition_id '_publ_requested_category' '_publ.requested_category' _definition.update 2012-12-13 _description.text ; The category of paper submitted. For submission to Acta Crystallographica Section C or Acta Crystallographica Section E, ONLY those codes indicated for use with those journals should be used. ; _name.category_id publ_requested _name.object_id category _type.purpose State _type.source Assigned _type.container Single _type.contents Text loop_ _enumeration_set.state _enumeration_set.detail AD 'Addenda and Errata (Acta C, Acta E).' CI 'CIF-access paper - inorganic (Acta C) (no longer in use).' CM 'CIF-access paper - metal-organic (Acta C) (no longer in use).' CO 'CIF-access paper - organic (Acta C) (no longer in use).' EI 'Electronic submission - inorganic (Acta E).' EM 'Electronic submission - metal-organic (Acta E).' EO 'Electronic submission - organic (Acta E).' FA 'Full article.' FI 'Full submission - inorganic (Acta C).' FM 'Full submission - metal-organic (Acta C).' FO 'Full submission - organic (Acta C).' GI 'Research communications - inorganic compounds (Acta E).' GM 'Research communications - metal-organic compounds (Acta E).' GO 'Research communications - organic compounds (Acta E).' HI 'Data reports - inorganic compounds (Acta E).' HM 'Data reports - metal-organic compounds (Acta E).' HO 'Data reports - organic compounds (Acta E).' QI 'Inorganic compounds (Acta E).' QM 'Metal-organic compounds (Acta E).' QO 'Organic compounds (Acta E).' SC 'Short communication.' _enumeration.default FA save_ save_publ_requested.coeditor_name _definition.id '_publ_requested.coeditor_name' loop_ _alias.definition_id '_publ_requested_coeditor_name' '_publ.requested_coeditor_name' _definition.update 2021-08-18 _description.text ; The name of the coeditor whom the authors would like to process the submitted manuscript. ; _name.category_id publ_requested _name.object_id coeditor_name _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text save_ save_publ_requested.journal _definition.id '_publ_requested.journal' loop_ _alias.definition_id '_publ_requested_journal' '_publ.requested_journal' _definition.update 2012-12-13 _description.text ; Name of the journal to which the manuscript is being submitted. ; _name.category_id publ_requested _name.object_id journal _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text save_ save_PUBL_SECTION _definition.id PUBL_SECTION _definition.scope Category _definition.class Set _definition.update 2012-05-07 _description.text ; Manuscript section data if submitted in parts. See also _publ_manuscript.text and _publ_manuscript.processed. The _publ_section.exptl_prep, _publ_section.exptl_refinement and _publ_section.exptl_solution items are preferred for separating the chemical preparation, refinement and structure solution aspects of the experimental description. ; _name.category_id PUBL _name.object_id PUBL_SECTION save_ save_publ_section.abstract _definition.id '_publ_section.abstract' loop_ _alias.definition_id '_publ_section_abstract' '_publ.section_abstract' _definition.update 2012-11-29 _description.text ; The abstract of the submitted paper. ; _name.category_id publ_section _name.object_id abstract _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text save_ save_publ_section.acknowledgements _definition.id '_publ_section.acknowledgements' loop_ _alias.definition_id '_publ_section_acknowledgements' '_publ.section_acknowledgements' _definition.update 2012-11-29 _description.text ; The acknowledgements section of the submitted paper. ; _name.category_id publ_section _name.object_id acknowledgements _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text save_ save_publ_section.comment _definition.id '_publ_section.comment' loop_ _alias.definition_id '_publ_section_comment' '_publ.section_comment' _definition.update 2013-02-22 _description.text ; The comment section of the submitted paper. ; _name.category_id publ_section _name.object_id comment _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text save_ save_publ_section.discussion _definition.id '_publ_section.discussion' loop_ _alias.definition_id '_publ_section_discussion' '_publ.section_discussion' _definition.update 2012-11-29 _description.text ; The discussion section of the submitted paper. ; _name.category_id publ_section _name.object_id discussion _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text save_ save_publ_section.experimental _definition.id '_publ_section.experimental' loop_ _alias.definition_id '_publ_section_experimental' '_publ.section_experimental' _definition.update 2012-11-29 _description.text ; The experimental section of the submitted paper. ; _name.category_id publ_section _name.object_id experimental _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text save_ save_publ_section.exptl_prep _definition.id '_publ_section.exptl_prep' loop_ _alias.definition_id '_publ_section_exptl_prep' '_publ.section_exptl_prep' _definition.update 2012-11-29 _description.text ; The experimental preparation section of the submitted paper. ; _name.category_id publ_section _name.object_id exptl_prep _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text save_ save_publ_section.exptl_refinement _definition.id '_publ_section.exptl_refinement' loop_ _alias.definition_id '_publ_section_exptl_refinement' '_publ.section_exptl_refinement' _definition.update 2012-11-29 _description.text ; The experimental refinement section of the submitted paper. ; _name.category_id publ_section _name.object_id exptl_refinement _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text save_ save_publ_section.exptl_solution _definition.id '_publ_section.exptl_solution' loop_ _alias.definition_id '_publ_section_exptl_solution' '_publ.section_exptl_solution' _definition.update 2012-11-29 _description.text ; The experimental solution section of the submitted paper. ; _name.category_id publ_section _name.object_id exptl_solution _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text save_ save_publ_section.figure_captions _definition.id '_publ_section.figure_captions' loop_ _alias.definition_id '_publ_section_figure_captions' '_publ.section_figure_captions' _definition.update 2012-11-29 _description.text ; The figure captions of the submitted paper. ; _name.category_id publ_section _name.object_id figure_captions _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text save_ save_publ_section.introduction _definition.id '_publ_section.introduction' loop_ _alias.definition_id '_publ_section_introduction' '_publ.section_introduction' _definition.update 2012-11-29 _description.text ; The introduction section of the submitted paper. ; _name.category_id publ_section _name.object_id introduction _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text save_ save_publ_section.keywords _definition.id '_publ_section.keywords' loop_ _alias.definition_id '_publ_section_keywords' '_publ.section_keywords' _definition.update 2012-11-29 _description.text ; The keywords of the submitted paper. ; _name.category_id publ_section _name.object_id keywords _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text save_ save_publ_section.references _definition.id '_publ_section.references' loop_ _alias.definition_id '_publ_section_references' '_publ.section_references' _definition.update 2012-11-29 _description.text ; The references section of the submitted paper. ; _name.category_id publ_section _name.object_id references _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text save_ save_publ_section.related_literature _definition.id '_publ_section.related_literature' loop_ _alias.definition_id '_publ_section_related_literature' '_publ.section_related_literature' _definition.update 2012-11-29 _description.text ; The related literature section of the submitted paper. ; _name.category_id publ_section _name.object_id related_literature _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text save_ save_publ_section.synopsis _definition.id '_publ_section.synopsis' loop_ _alias.definition_id '_publ_section_synopsis' '_publ.section_synopsis' _definition.update 2012-11-29 _description.text ; The synopsis of the submitted paper. ; _name.category_id publ_section _name.object_id synopsis _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text save_ save_publ_section.table_legends _definition.id '_publ_section.table_legends' loop_ _alias.definition_id '_publ_section_table_legends' '_publ.section_table_legends' _definition.update 2012-11-29 _description.text ; The table legends of the submitted paper. ; _name.category_id publ_section _name.object_id table_legends _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text save_ save_publ_section.title _definition.id '_publ_section.title' loop_ _alias.definition_id '_publ_section_title' '_publ.section_title' _definition.update 2012-11-29 _description.text ; The full title of the submitted paper. ; _name.category_id publ_section _name.object_id title _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text save_ save_publ_section.title_footnote _definition.id '_publ_section.title_footnote' loop_ _alias.definition_id '_publ_section_title_footnote' '_publ.section_title_footnote' _definition.update 2012-11-29 _description.text ; Footnote (if any) to the title of the submitted paper. ; _name.category_id publ_section _name.object_id title_footnote _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text save_ save_STRUCTURE _definition.id STRUCTURE _definition.scope Category _definition.class Set _definition.update 2024-05-15 _description.text ; The DICTIONARY group encompassing the CORE STRUCTURE data items defined and used within the Crystallographic Information Framework (CIF). ; _name.category_id CIF_CORE_HEAD _name.object_id STRUCTURE save_ save_ATOM _definition.id ATOM _definition.scope Category _definition.class Set _definition.update 2012-11-20 _description.text ; The CATEGORY of data items used to describe atomic information used in crystallographic structure studies. ; _name.category_id STRUCTURE _name.object_id ATOM save_ save_ATOM_ANALYTICAL _definition.id ATOM_ANALYTICAL _definition.scope Category _definition.class Loop _definition.update 2022-11-19 _description.text ; The CATEGORY of data items used to describe elemental composition information used in crystallographic structure studies. ; _name.category_id ATOM _name.object_id ATOM_ANALYTICAL _category_key.name '_atom_analytical.id' _description_example.case ; loop_ _atom_analytical.id _atom_analytical.analyte _atom_analytical.meas_id _atom_analytical.chemical_species _atom_analytical.analyte_mass_percent _atom_analytical.chemical_species_mass_percent 1 Si a 'Si O2' ? 22.7 2 Al a 'Al2 O3' ? 27.4 3 Ti b 'Ti O2' ? 2.7 4 Si c . 10.5 . 5 Si d Si 11.7 11.7 ; _description_example.detail ; There are three separate determinations of Si content, and one each of Al and Ti. The amount of Al is reported as the mass percent of Al2O3. The equivalent amount of Al is not given. There are four different measurements presented in this table. ; save_ save_atom_analytical.analyte _definition.id '_atom_analytical.analyte' _definition.update 2022-11-19 _description.text ; Symbol of the element for which a particular composition refers to, as given by _atom_analytical.analyte_mass_percent. ; _name.category_id atom_analytical _name.object_id analyte _type.purpose State _type.source Assigned _type.container Single _type.contents Word _import.get [{'file':templ_enum.cif 'save':element_symbol}] save_ save_atom_analytical.analyte_mass_percent _definition.id '_atom_analytical.analyte_mass_percent' _definition.update 2022-11-19 _description.text ; Mass percentage of the analyte element derived from elemental analysis. ; _name.category_id atom_analytical _name.object_id analyte_mass_percent _type.purpose Measurand _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0:100.0 _units.code none save_ save_atom_analytical.analyte_mass_percent_su _definition.id '_atom_analytical.analyte_mass_percent_su' _definition.update 2023-07-01 _description.text ; Standard uncertainty of _atom_analytical.analyte_mass_percent. ; _name.category_id atom_analytical _name.object_id analyte_mass_percent_su _name.linked_item_id '_atom_analytical.analyte_mass_percent' _units.code none _import.get [{'file':templ_attr.cif 'save':general_su}] save_ save_atom_analytical.chemical_species _definition.id '_atom_analytical.chemical_species' _definition.update 2023-01-13 _description.text ; Chemical formula of the species for which the corresponding _atom_analytical.chemical_species_mass_percent refers. The following rules apply in the construction of the formula: 1. Only recognized element symbols may be used. 2. The first element corresponds to the analyte. The remaining elements should be given in alphabetical order by symbol. 3. Each element symbol is followed by a 'count' number. A count of '1' may be omitted. 4. A space or parenthesis must separate each cluster of (element symbol + count). A formula cannot begin with a paranthesis. 5. Where a group of elements is enclosed in parentheses, the multiplier for the group must follow the closing parentheses. That is, all element and group multipliers are assumed to be printed as subscripted numbers. ; _name.category_id atom_analytical _name.object_id chemical_species _type.purpose Encode _type.source Assigned _type.container Single _type.contents Text loop_ _description_example.case 'Fe2 O3' 'Li' 'Si O2' 'Ca S O4 (H2 O)2' save_ save_atom_analytical.chemical_species_mass_percent _definition.id '_atom_analytical.chemical_species_mass_percent' _definition.update 2022-11-19 _description.text ; Mass percentage of the chemical species given in _atom_analytical.chemical_species as derived from elemental analysis. This is most often used in elemental compositions determined by XRF, where elements are reported as equivalent mass percentages of their relevant oxide. For example: Al is reported as Al2O3, P is reported as P2O5. ; _name.category_id atom_analytical _name.object_id chemical_species_mass_percent _type.purpose Measurand _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0:100.0 _units.code none save_ save_atom_analytical.chemical_species_mass_percent_su _definition.id '_atom_analytical.chemical_species_mass_percent_su' _definition.update 2023-07-01 _description.text ; Standard uncertainty of _atom_analytical.chemical_species_mass_percent. ; _name.category_id atom_analytical _name.object_id chemical_species_mass_percent_su _name.linked_item_id '_atom_analytical.chemical_species_mass_percent' _units.code none _import.get [{'file':templ_attr.cif 'save':general_su}] save_ save_atom_analytical.id _definition.id '_atom_analytical.id' _definition.update 2022-11-18 _description.text ; Arbitrary label uniquely identifying a single composition value. ; _name.category_id atom_analytical _name.object_id id _type.purpose Key _type.source Assigned _type.container Single _type.contents Word save_ save_atom_analytical.meas_id _definition.id '_atom_analytical.meas_id' _definition.update 2022-11-18 _description.text ; Arbitrary label identifying the source of an elemental composition. This code must match the _atom_analytical_source.id of the associated technique in the analytical source list. ; _name.category_id atom_analytical _name.object_id meas_id _name.linked_item_id '_atom_analytical_source.id' _type.purpose Link _type.source Assigned _type.container Single _type.contents Word save_ save_ATOM_ANALYTICAL_MASS_LOSS _definition.id ATOM_ANALYTICAL_MASS_LOSS _definition.scope Category _definition.class Loop _definition.update 2022-11-21 _description.text ; The CATEGORY of data items used to describe information pertaining to mass loss during specimen preparation for the purposes of determining elemental composition information for use in crystallographic structure studies. ; _name.category_id ATOM _name.object_id ATOM_ANALYTICAL_MASS_LOSS _category_key.name '_atom_analytical_mass_loss.id' _description_example.case ; loop_ _atom_analytical_mass_loss.id _atom_analytical_mass_loss.meas_id _atom_analytical_mass_loss.percent _atom_analytical_mass_loss.temperature LOD1 a 2 328 LOI1 a 5 623 LOI2 a 10 1023 LOI3 a 15 1373 LOI4 b 5 673 LOI5 b 10 1123 ; _description_example.detail ; Four mass-loss percentages are given for measurement 'a', and two for measurement 'b'. The mass losses were recorded after exposing the specimen to the listed temperatures. The mass lost at a lower temperature for the same measurement should be included in the higher temperatures; that is, for measurement 'a', the total mass loss after four measurements is 15 wt%, not (2+5+10+15) wt%. ; save_ save_atom_analytical_mass_loss.id _definition.id '_atom_analytical_mass_loss.id' _definition.update 2022-11-21 _description.text ; Arbitrary label uniquely identifying the source of an elemental composition value. This value is used by _atom_analytical.meas_id to link individual composition values to their corresponding technique of determination. ; _name.category_id atom_analytical_mass_loss _name.object_id id _type.purpose Key _type.source Assigned _type.container Single _type.contents Word save_ save_atom_analytical_mass_loss.meas_id _definition.id '_atom_analytical_mass_loss.meas_id' _definition.update 2022-11-18 _description.text ; Arbitrary label identifying the source of an elemental composition. This code must match the _atom_analytical_source.id of the associated technique in the analytical source list. ; _name.category_id atom_analytical_mass_loss _name.object_id meas_id _name.linked_item_id '_atom_analytical_source.id' _type.purpose Link _type.source Assigned _type.container Single _type.contents Word save_ save_atom_analytical_mass_loss.percent _definition.id '_atom_analytical_mass_loss.percent' _definition.update 2022-11-21 _description.text ; Mass lost by the specimen during specimen preparation expressed as a percentage. The temperature at which the mass loss was recorded is given by _atom_analytical_mass_loss.temperature. A mass gain is represented by a negative value. This data name would be used to record mass loss on drying, or mass loss on ignition, during, for example, fusion bead preparation for XRF analysis. ; _name.category_id atom_analytical_mass_loss _name.object_id percent _type.purpose Measurand _type.source Derived _type.container Single _type.contents Real _units.code none loop_ _description_example.case _description_example.detail 12.5 ; Represents a mass loss of 12.5 wt% upon exposure of the specimen to the temperature given in _atom_analytical_mass_loss.temperature. ; -7.2 ; Represents a mass gain of 7.2 wt% upon exposure of the specimen to the temperature given in _atom_analytical_mass_loss.temperature. ; save_ save_atom_analytical_mass_loss.percent_su _definition.id '_atom_analytical_mass_loss.percent_su' _definition.update 2023-07-01 _description.text ; Standard uncertainty of _atom_analytical_mass_loss.percent. ; _name.category_id atom_analytical_mass_loss _name.object_id percent_su _name.linked_item_id '_atom_analytical_mass_loss.percent' _units.code none _import.get [{'file':templ_attr.cif 'save':general_su}] save_ save_atom_analytical_mass_loss.special_details _definition.id '_atom_analytical_mass_loss.special_details' _definition.update 2022-11-21 _description.text ; Text describing the conditions under which the data were collected that are not able to be captured using other data names within the ATOM_ANALYTICAL_MASS_LOSS category. ; _name.category_id atom_analytical_mass_loss _name.object_id special_details _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text save_ save_atom_analytical_mass_loss.temperature _definition.id '_atom_analytical_mass_loss.temperature' _definition.update 2022-11-21 _description.text ; The temperature, in kelvin, at which the mass loss was recorded as given by _atom_analytical_mass_loss.percent. This would be used to record the temperature of drying or ignition, during, for example, fusion bead preparation for XRF analysis. ; _name.category_id atom_analytical_mass_loss _name.object_id temperature _type.purpose Measurand _type.source Recorded _type.container Single _type.contents Real _enumeration.range 0.0: _units.code kelvins save_ save_atom_analytical_mass_loss.temperature_su _definition.id '_atom_analytical_mass_loss.temperature_su' _definition.update 2023-07-01 _description.text ; Standard uncertainty of _atom_analytical_mass_loss.temperature. ; _name.category_id atom_analytical_mass_loss _name.object_id analysis_temperature_su _name.linked_item_id '_atom_analytical_mass_loss.temperature' _units.code kelvins _import.get [{'file':templ_attr.cif 'save':general_su}] save_ save_ATOM_ANALYTICAL_SOURCE _definition.id ATOM_ANALYTICAL_SOURCE _definition.scope Category _definition.class Loop _definition.update 2022-11-19 _description.text ; The CATEGORY of data items used to describe the source of elemental composition information used in crystallographic structure studies. ; _name.category_id ATOM _name.object_id ATOM_ANALYTICAL_SOURCE _category_key.name '_atom_analytical_source.id' _description_example.case ; loop_ _atom_analytical_source.id _atom_analytical_source.technique _atom_analytical_source.equipment_make a XRF 'Hitachi Lab-X5000' b 'X-ray fluorescence EDS' 'Hitachi Lab-X5000' c ICP . d EDS . ; _description_example.detail ; Four different measurements of elemental composition are enumerated. ; save_ save_atom_analytical_source.equipment_make _definition.id '_atom_analytical_source.equipment_make' _definition.update 2022-11-18 _description.text ; The make, model or name of the equipment used to determine the elemental composition. ; _name.category_id atom_analytical_source _name.object_id equipment_make _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text loop_ _description_example.case 'Bruker' 'ELEMISSION' 'Thermo Fisher Scientific' save_ save_atom_analytical_source.id _definition.id '_atom_analytical_source.id' _definition.update 2022-11-18 _description.text ; Arbitrary label uniquely identifying the source of an elemental composition value. This value is used by _atom_analytical.meas_id to link individual composition values to their corresponding technique of determination. ; _name.category_id atom_analytical_source _name.object_id id _type.purpose Key _type.source Assigned _type.container Single _type.contents Word save_ save_atom_analytical_source.special_details _definition.id '_atom_analytical_source.special_details' _definition.update 2022-11-18 _description.text ; Text describing the equipment or conditions under which the data were collected that are not able to be captured using _atom_analytical_source.equipment_make or _atom_analytical_source.technique. ; _name.category_id atom_analytical_source _name.object_id special_details _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text loop_ _description_example.case ; XRF utilising a WDS detector system calibrated for the analysis of iron ores. ; ; Laser Induced Breakdown Spectroscopy. Measurements carried out by commercial laboratory, report #P90. ; ; Detector calibrated following Smith (2018). ; save_ save_atom_analytical_source.technique _definition.id '_atom_analytical_source.technique' _definition.update 2022-11-18 _description.text ; Succinct text or acronym describing the experimental technique used to find the elemental composition. If further details are required to properly describe the experimental technique, or the given acronym is not in common use, use _atom_analytical_source.special_details. ; _name.category_id atom_analytical_source _name.object_id technique _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text loop_ _description_example.case 'XRF' 'LIBS' 'ICP OES' save_ save_ATOM_SCAT_VERSUS_STOL _definition.id ATOM_SCAT_VERSUS_STOL _definition.scope Category _definition.class Loop _definition.update 2023-07-05 _description.text ; The CATEGORY of data items used to list atomic scattering factor values for use in crystallographic structure studies. ; _name.category_id ATOM _name.object_id ATOM_SCAT_VERSUS_STOL loop_ _category_key.name '_atom_scat_versus_stol.atom_type' '_atom_scat_versus_stol.stol_value' _description_example.case ; loop_ _atom_scat_versus_stol.atom_type _atom_scat_versus_stol.stol_value _atom_scat_versus_stol.scat_value Ac 0.00 89.00000 Ac 0.01 88.91457 Ac 0.02 88.66288 #... Ac 4.00 8.24987 Ac 5.00 5.98858 Ac 6.00 4.90623 O 0.00 8.00000 O 0.01 7.99171 O 0.02 7.96693 #... O 4.00 0.13431 O 5.00 0.06740 O 6.00 0.03670 ; _description_example.detail ; A listing of the scattering factors for Ac and O in the range (0, 6.00) reciprocal angstroms. ; save_ save_atom_scat_versus_stol.atom_type _definition.id '_atom_scat_versus_stol.atom_type' _definition.update 2023-07-05 _description.text ; The identity of the atom specie(s) representing this atom type. See _atom_type.symbol for further details. ; _name.category_id atom_scat_versus_stol _name.object_id atom_type _name.linked_item_id '_atom_type.symbol' _type.purpose Link _type.source Assigned _type.container Single _type.contents Word save_ save_atom_scat_versus_stol.scat_value _definition.id '_atom_scat_versus_stol.scat_value' _definition.update 2024-05-15 _description.text ; The value of the scattering factor of a particular atom type at a particular stol value. ; _name.category_id atom_scat_versus_stol _name.object_id scat_value _type.purpose Measurand _type.source Assigned _type.container Single _type.contents Real _enumeration.range 0.0: _units.code electrons save_ save_atom_scat_versus_stol.scat_value_su _definition.id '_atom_scat_versus_stol.scat_value_su' _definition.update 2023-07-05 _description.text ; Standard uncertainty of _atom_scat_versus_stol.scat_value. ; _name.category_id atom_scat_versus_stol _name.object_id scat_value_su _name.linked_item_id '_atom_scat_versus_stol.scat_value' _units.code electrons _import.get [{'file':templ_attr.cif 'save':general_su}] save_ save_atom_scat_versus_stol.stol_value _definition.id '_atom_scat_versus_stol.stol_value' _definition.update 2024-05-15 _description.text ; The value of sin(θ)/λ (sin theta over lambda, stol) to which the accompanying atom symbol and scattering factor value correspond to. A regularly spaced grid is strongly recommended. ; _name.category_id atom_scat_versus_stol _name.object_id stol_value _type.purpose Number _type.source Assigned _type.container Single _type.contents Real _enumeration.range 0.0: _units.code reciprocal_angstroms save_ save_ATOM_SITE _definition.id ATOM_SITE _definition.scope Category _definition.class Loop _definition.update 2023-02-03 _description.text ; The CATEGORY of data items used to describe atom site information used in crystallographic structure studies. ; _name.category_id ATOM _name.object_id ATOM_SITE _category_key.name '_atom_site.label' loop_ _description_example.case _description_example.detail ; loop_ _atom_site.label _atom_site.occupancy _atom_site.disorder_assembly _atom_site.disorder_group C1 1 . . H11A .5 M 1 H12A .5 M 1 H13A .5 M 1 H11B .5 M 2 H12B .5 M 2 H13B .5 M 2 ; ; A hypothetical example of a positional disorder description. Disorder assembly 'M' describes a methyl group with two alternative configurations '1' and '2': H11B H11A H13B . | . . | . . | . C1 --------C2--- / . \ / . \ / . \ H12A H12B H13A ; ; loop_ _atom_site.label _atom_site.type_symbol _atom_site.fract_x _atom_site.fract_y _atom_site.fract_z _atom_site.occupancy _atom_site.disorder_assembly _atom_site.disorder_group Cu1 Cu 0.78443(2) 0.88297(4) 0.37825(2) 1 . . Co1 Co 0.77504(2) 0.66957(4) 0.54249(2) 0.78(3) A 1 Mn1 Mn 0.77504(2) 0.66957(4) 0.54249(2) 0.22(3) A 2 O1 O 0.85532(9) 0.95747(19) 0.28965(9) 1 . . O2 O 0.84868(9) 0.94662(19) 0.14953(8) 1 . . # ... ; ; An example of a compositional disorder description. Disorder assembly 'A' describes a site that is simultaneously occupied by Co and Mn atoms which are assigned to disorder group '1' and disorder group '2' respectively. The example was created based on data from: Li, Ang et al. (2021). Dalton Transactions, 50(2), 681-688. https://doi.org/10.1039/d0dt03269g ; save_ save_atom_site.adp_type _definition.id '_atom_site.ADP_type' loop_ _alias.definition_id _alias.deprecation_date '_atom_site_ADP_type' . '_atom_site_thermal_displace_type' 1999-03-24 '_atom_site.thermal_displace_type' . _definition.update 2024-02-14 _description.text ; Code for type of atomic displacement parameters used for the site. ; _name.category_id atom_site _name.object_id ADP_type _type.purpose State _type.source Assigned _type.container Single _type.contents Text loop_ _enumeration_set.state _enumeration_set.detail Uani 'Anisotropic Uij.' Uiso 'Isotropic U.' Uovl 'Overall U.' Umpe 'Multipole expansion U.' Bani 'Anisotropic Bij.' Biso 'Isotropic B.' Bovl 'Overall B.' betaani 'Anisotropic betaij.' save_ save_atom_site.attached_hydrogens _definition.id '_atom_site.attached_hydrogens' _alias.definition_id '_atom_site_attached_hydrogens' _definition.update 2021-03-01 _description.text ; Number of hydrogen atoms attached to the atom at this site excluding any H atoms for which coordinates (measured or calculated) are given. ; _name.category_id atom_site _name.object_id attached_hydrogens _type.purpose Number _type.source Recorded _type.container Single _type.contents Integer _enumeration.range 0:8 _units.code none loop_ _description_example.case _description_example.detail 2 'Water oxygen.' 1 'Hydroxyl oxygen.' 4 'Ammonium nitrogen.' save_ save_atom_site.b_equiv_geom_mean _definition.id '_atom_site.B_equiv_geom_mean' _alias.definition_id '_atom_site_B_equiv_geom_mean' _definition.update 2012-11-20 _description.text ; Equivalent isotropic atomic displacement parameter, B(equiv), in angstroms squared, calculated as the geometric mean of the anisotropic atomic displacement parameters. B(equiv) = (B~i~ B~j~ B~k~)^1/3^ B~n~ = the principal components of the orthogonalised B^ij^ The IUCr Commission on Nomenclature recommends against the use of B for reporting atomic displacement parameters. U, being directly proportional to B, is preferred. ; _name.category_id atom_site _name.object_id B_equiv_geom_mean _type.purpose Measurand _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0: _units.code angstrom_squared save_ save_atom_site.b_equiv_geom_mean_su _definition.id '_atom_site.B_equiv_geom_mean_su' loop_ _alias.definition_id '_atom_site_B_equiv_geom_mean_su' '_atom_site.B_equiv_geom_mean_esd' _definition.update 2021-03-03 _description.text ; Standard uncertainty of _atom_site.B_equiv_geom_mean. ; _name.category_id atom_site _name.object_id B_equiv_geom_mean_su _name.linked_item_id '_atom_site.B_equiv_geom_mean' _units.code angstrom_squared _import.get [{'file':templ_attr.cif 'save':general_su}] save_ save_atom_site.b_iso_or_equiv _definition.id '_atom_site.B_iso_or_equiv' _alias.definition_id '_atom_site_B_iso_or_equiv' _definition.update 2023-01-16 _description.text ; Isotropic atomic displacement parameter, or equivalent isotropic atomic displacement parameter, B(equiv), in angstroms squared, calculated from anisotropic atomic displacement parameters. B(equiv) = (1/3) sum~i~[sum~j~(B^ij^ a*~i~ a*~j~ a~i~.a~j~)] a = the real-space cell vectors a* = the reciprocal-space cell lengths B^ij^ = 8 π^2^ U^ij^ Ref: Fischer, R. X. & Tillmanns, E. (1988). Acta Cryst. C44, 775-776. The IUCr Commission on Nomenclature recommends against the use of B for reporting atomic displacement parameters. U, being directly proportional to B, is preferred. ; _name.category_id atom_site _name.object_id B_iso_or_equiv _type.purpose Measurand _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0: _units.code angstrom_squared save_ save_atom_site.b_iso_or_equiv_su _definition.id '_atom_site.B_iso_or_equiv_su' loop_ _alias.definition_id '_atom_site_B_iso_or_equiv_su' '_atom_site.B_iso_or_equiv_esd' _definition.update 2023-01-16 _description.text ; Standard uncertainty of _atom_site.B_iso_or_equiv. ; _name.category_id atom_site _name.object_id B_iso_or_equiv_su _name.linked_item_id '_atom_site.B_iso_or_equiv' _units.code angstrom_squared _import.get [{'file':templ_attr.cif 'save':general_su}] save_ save_atom_site.calc_attached_atom _definition.id '_atom_site.calc_attached_atom' _alias.definition_id '_atom_site_calc_attached_atom' _definition.update 2023-01-13 _description.text ; The _atom_site.label of the atom site to which the 'geometry-calculated' atom site is attached. ; _name.category_id atom_site _name.object_id calc_attached_atom _name.linked_item_id '_atom_site.label' _type.purpose Link _type.source Related _type.container Single _type.contents Word save_ save_atom_site.calc_flag _definition.id '_atom_site.calc_flag' _alias.definition_id '_atom_site_calc_flag' _definition.update 2012-11-20 _description.text ; A standard code to signal if the site coordinates have been determined from the intensities or calculated from the geometry of surrounding sites, or have been assigned dummy coordinates. ; _name.category_id atom_site _name.object_id calc_flag _type.purpose State _type.source Assigned _type.container Single _type.contents Text loop_ _enumeration_set.state _enumeration_set.detail d 'Determined from diffraction measurements.' calc 'Calculated from molecular geometry.' c 'Abbreviation for "calc".' dum 'Dummy site with meaningless coordinates.' save_ save_atom_site.cartn_x _definition.id '_atom_site.Cartn_x' _alias.definition_id '_atom_site_Cartn_x' _name.category_id atom_site _name.object_id Cartn_x _import.get [{'file':templ_attr.cif 'save':cartn_coord}] save_ save_atom_site.cartn_x_su _definition.id '_atom_site.Cartn_x_su' loop_ _alias.definition_id '_atom_site_Cartn_x_su' '_atom_site.Cartn_x_esd' _name.category_id atom_site _name.object_id Cartn_x_su _name.linked_item_id '_atom_site.Cartn_x' _import.get [{'file':templ_attr.cif 'save':cartn_coord_su}] save_ save_atom_site.cartn_xyz _definition.id '_atom_site.Cartn_xyz' _definition.update 2021-07-07 _description.text ; Vector of Cartesian (orthogonal angstrom) atom site coordinates. ; _name.category_id atom_site _name.object_id Cartn_xyz _type.purpose Measurand _type.source Derived _type.container Matrix _type.dimension '[3]' _type.contents Real _units.code angstroms _method.purpose Evaluation _method.expression ; With a as atom_site _atom_site.Cartn_xyz = [a.Cartn_x, a.Cartn_y, a.Cartn_z] ; save_ save_atom_site.cartn_xyz_su _definition.id '_atom_site.Cartn_xyz_su' _definition.update 2023-07-01 _description.text ; Standard uncertainty of _atom_site.Cartn_xyz. ; _name.category_id atom_site _name.object_id Cartn_xyz_su _name.linked_item_id '_atom_site.Cartn_xyz' _type.purpose SU _type.source Related _type.container Matrix _type.dimension '[3]' _type.contents Real _units.code angstroms save_ save_atom_site.cartn_y _definition.id '_atom_site.Cartn_y' _alias.definition_id '_atom_site_Cartn_y' _name.category_id atom_site _name.object_id Cartn_y _import.get [{'file':templ_attr.cif 'save':cartn_coord}] save_ save_atom_site.cartn_y_su _definition.id '_atom_site.Cartn_y_su' loop_ _alias.definition_id '_atom_site_Cartn_y_su' '_atom_site.Cartn_y_esd' _name.category_id atom_site _name.object_id Cartn_y_su _name.linked_item_id '_atom_site.Cartn_y' _import.get [{'file':templ_attr.cif 'save':cartn_coord_su}] save_ save_atom_site.cartn_z _definition.id '_atom_site.Cartn_z' _alias.definition_id '_atom_site_Cartn_z' _name.category_id atom_site _name.object_id Cartn_z _import.get [{'file':templ_attr.cif 'save':cartn_coord}] save_ save_atom_site.cartn_z_su _definition.id '_atom_site.Cartn_z_su' loop_ _alias.definition_id '_atom_site_Cartn_z_su' '_atom_site.Cartn_z_esd' _name.category_id atom_site _name.object_id Cartn_z_su _name.linked_item_id '_atom_site.Cartn_z' _import.get [{'file':templ_attr.cif 'save':cartn_coord_su}] save_ save_atom_site.chemical_conn_number _definition.id '_atom_site.chemical_conn_number' _alias.definition_id '_atom_site_chemical_conn_number' _definition.update 2021-03-01 _description.text ; This number links an atom site to the chemical connectivity list. It must match a number specified by _chemical_conn_atom.number. ; _name.category_id atom_site _name.object_id chemical_conn_number _name.linked_item_id '_chemical_conn_atom.number' _type.purpose Link _type.source Related _type.container Single _type.contents Integer _enumeration.range 1: _units.code none save_ save_atom_site.constraints _definition.id '_atom_site.constraints' _alias.definition_id '_atom_site_constraints' _definition.update 2012-11-20 _description.text ; A description of the constraints applied to parameters at this site during refinement. See also _atom_site.refinement_flags_* and _refine_ls.number_constraints. ; _name.category_id atom_site _name.object_id constraints _type.purpose Encode _type.source Recorded _type.container Single _type.contents Text _description_example.case pop=1.0-pop(Zn3) save_ save_atom_site.description _definition.id '_atom_site.description' loop_ _alias.definition_id '_atom_site_description' '_atom_site.details' _definition.update 2023-01-13 _description.text ; A description of special aspects of this site. See also _atom_site.refinement_flags_*. ; _name.category_id atom_site _name.object_id description _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text _description_example.case 'Ag/Si disordered' save_ save_atom_site.disorder_assembly _definition.id '_atom_site.disorder_assembly' _alias.definition_id '_atom_site_disorder_assembly' _definition.update 2023-01-29 _description.text ; A code which identifies a cluster of atoms that show long range disorder but are locally ordered. Within each such cluster of atoms, _atom_site.disorder_group is used to identify the sites that are simultaneously occupied. This field is only needed if there is more than one cluster of disordered atoms showing independent local order. ; _name.category_id atom_site _name.object_id disorder_assembly _type.purpose Encode _type.source Assigned _type.container Single _type.contents Word loop_ _description_example.case _description_example.detail A ; Disordered methyl assembly with groups 1 and 2. ; B ; Disordered sites related by a mirror. ; C ; Assembly with groups that describe alternative compositions of a compositionally disordered site. ; S ; Disordered sites independent of symmetry. ; save_ save_atom_site.disorder_group _definition.id '_atom_site.disorder_group' _alias.definition_id '_atom_site_disorder_group' _definition.update 2023-01-29 _description.text ; A code that identifies a group of disordered atom sites that are locally simultaneously occupied. Atoms that are positionally disordered over two or more sites (e.g. the H atoms of a methyl group that exists in two orientations) should be assigned to two or more groups. Similarly, atoms that describe a specific alternative composition of a compositionally disordered site should be assigned to a distinct disorder group (e.g. a site that is partially occupied by Mg and Mn atoms should be described by assigning the Mg atom to one group and the Mn atom to another group). Sites belonging to the same group are simultaneously occupied, but those belonging to different groups are not. A minus prefix (e.g. "-1") is used to indicate sites disordered about a special position. ; _name.category_id atom_site _name.object_id disorder_group _type.purpose Encode _type.source Assigned _type.container Single _type.contents Word loop_ _description_example.case _description_example.detail 1 ; Unique disordered site in group 1. ; 2 ; Unique disordered site in group 2. ; 3 ; Group describes a specific alternative composition of a compositionally disordered site. ; -1 ; Symmetry-independent disordered site.' ; save_ save_atom_site.fract_symmform _definition.id '_atom_site.fract_symmform' _alias.definition_id '_atom_site_fract_symmform' _definition.update 2024-02-20 _description.text ; A symbolic expression that indicates the symmetry-restricted form of the components of the positional coordinates of an atom. ; _name.category_id atom_site _name.object_id symmform _type.purpose Encode _type.source Assigned _type.container Single _type.contents Text loop_ _description_example.case _description_example.detail Dx,Dy,Dz ; No symmetry restrictions. ; Dx,-Dx,0 ; y component equal and opposite to x component with z component zero. ; Dx,0,Dz ; y component zero. ; save_ save_atom_site.fract_x _definition.id '_atom_site.fract_x' _alias.definition_id '_atom_site_fract_x' _name.category_id atom_site _name.object_id fract_x _import.get [{'file':templ_attr.cif 'save':fract_coord}] save_ save_atom_site.fract_x_su _definition.id '_atom_site.fract_x_su' loop_ _alias.definition_id '_atom_site_fract_x_su' '_atom_site.fract_x_esd' _name.category_id atom_site _name.object_id fract_x_su _name.linked_item_id '_atom_site.fract_x' _import.get [{'file':templ_attr.cif 'save':fract_coord_su}] save_ save_atom_site.fract_xyz _definition.id '_atom_site.fract_xyz' _definition.update 2021-03-01 _description.text ; Vector of atom site coordinates projected onto the crystal unit cell as fractions of the cell lengths. ; _name.category_id atom_site _name.object_id fract_xyz _type.purpose Measurand _type.source Derived _type.container Matrix _type.dimension '[3]' _type.contents Real _units.code none _method.purpose Evaluation _method.expression ; With a as atom_site _atom_site.fract_xyz = [a.fract_x, a.fract_y, a.fract_z] ; save_ save_atom_site.fract_xyz_su _definition.id '_atom_site.fract_xyz_su' _definition.update 2023-07-01 _description.text ; Standard uncertainty of _atom_site.fract_xyz. ; _name.category_id atom_site _name.object_id fract_xyz_su _name.linked_item_id '_atom_site.fract_xyz' _type.purpose SU _type.source Related _type.container Matrix _type.dimension '[3]' _type.contents Real _units.code none save_ save_atom_site.fract_y _definition.id '_atom_site.fract_y' _alias.definition_id '_atom_site_fract_y' _name.category_id atom_site _name.object_id fract_y _import.get [{'file':templ_attr.cif 'save':fract_coord}] save_ save_atom_site.fract_y_su _definition.id '_atom_site.fract_y_su' loop_ _alias.definition_id '_atom_site_fract_y_su' '_atom_site.fract_y_esd' _name.category_id atom_site _name.object_id fract_y_su _name.linked_item_id '_atom_site.fract_y' _import.get [{'file':templ_attr.cif 'save':fract_coord_su}] save_ save_atom_site.fract_z _definition.id '_atom_site.fract_z' _alias.definition_id '_atom_site_fract_z' _name.category_id atom_site _name.object_id fract_z _import.get [{'file':templ_attr.cif 'save':fract_coord}] save_ save_atom_site.fract_z_su _definition.id '_atom_site.fract_z_su' loop_ _alias.definition_id '_atom_site_fract_z_su' '_atom_site.fract_z_esd' _name.category_id atom_site _name.object_id fract_z_su _name.linked_item_id '_atom_site.fract_z' _import.get [{'file':templ_attr.cif 'save':fract_coord_su}] save_ save_atom_site.label _definition.id '_atom_site.label' loop_ _alias.definition_id '_atom_site_label' '_atom_site.id' _name.category_id atom_site _name.object_id label _import.get [{'file':templ_attr.cif 'save':atom_site_label}] save_ save_atom_site.label_component_0 _definition.id '_atom_site.label_component_0' _alias.definition_id '_atom_site_label_component_0' _name.category_id atom_site _name.object_id label_component_0 _import.get [{'file':templ_attr.cif 'save':label_component}] save_ save_atom_site.label_component_1 _definition.id '_atom_site.label_component_1' _alias.definition_id '_atom_site_label_component_1' _name.category_id atom_site _name.object_id label_component_1 _import.get [{'file':templ_attr.cif 'save':label_comp}] save_ save_atom_site.label_component_2 _definition.id '_atom_site.label_component_2' _alias.definition_id '_atom_site_label_component_2' _name.category_id atom_site _name.object_id label_component_2 _import.get [{'file':templ_attr.cif 'save':label_comp}] save_ save_atom_site.label_component_3 _definition.id '_atom_site.label_component_3' _alias.definition_id '_atom_site_label_component_3' _name.category_id atom_site _name.object_id label_component_3 _import.get [{'file':templ_attr.cif 'save':label_comp}] save_ save_atom_site.label_component_4 _definition.id '_atom_site.label_component_4' _alias.definition_id '_atom_site_label_component_4' _name.category_id atom_site _name.object_id label_component_4 _import.get [{'file':templ_attr.cif 'save':label_comp}] save_ save_atom_site.label_component_5 _definition.id '_atom_site.label_component_5' _alias.definition_id '_atom_site_label_component_5' _name.category_id atom_site _name.object_id label_component_5 _import.get [{'file':templ_attr.cif 'save':label_comp}] save_ save_atom_site.label_component_6 _definition.id '_atom_site.label_component_6' _alias.definition_id '_atom_site_label_component_6' _name.category_id atom_site _name.object_id label_component_6 _import.get [{'file':templ_attr.cif 'save':label_comp}] save_ save_atom_site.occupancy _definition.id '_atom_site.occupancy' _alias.definition_id '_atom_site_occupancy' _definition.update 2012-11-20 _description.text ; The fraction of the atom type present at this site. The sum of the occupancies of all the atom types at this site may not significantly exceed 1.0 unless it is a dummy site. The value must lie in the 99.97% Gaussian confidence interval -3u =< x =< 1 + 3u. The _enumeration.range of 0.0:1.0 is thus correctly interpreted as meaning (0.0 - 3u) =< x =< (1.0 + 3u). ; _name.category_id atom_site _name.object_id occupancy _type.purpose Measurand _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0:1.0 _units.code none save_ save_atom_site.occupancy_su _definition.id '_atom_site.occupancy_su' loop_ _alias.definition_id '_atom_site_occupancy_su' '_atom_site.occupancy_esd' _definition.update 2021-03-03 _description.text ; Standard uncertainty of _atom_site.occupancy. ; _name.category_id atom_site _name.object_id occupancy_su _name.linked_item_id '_atom_site.occupancy' _units.code none _import.get [{'file':templ_attr.cif 'save':general_su}] save_ save_atom_site.refinement_flags _definition.id '_atom_site.refinement_flags' loop_ _definition_replaced.id _definition_replaced.by 1 '_atom_site.refinement_flags_posn' 2 '_atom_site.refinement_flags_ADP' 3 '_atom_site.refinement_flags_occupancy' _alias.definition_id '_atom_site_refinement_flags' _definition.update 2021-09-24 _description.text ; A concatenated series of single-letter codes which indicate the refinement restraints or constraints applied to this site. This item should not be used. It has been replaced by _atom_site.refinement_flags_posn, _ADP and _occupancy. It is retained in this dictionary only to provide compatibility with legacy CIFs. ; _name.category_id atom_site _name.object_id refinement_flags _type.purpose State _type.source Assigned _type.container Single _type.contents Text loop_ _enumeration_set.state _enumeration_set.detail S 'Special position constraint on site.' G 'Rigid group refinement of site.' R 'Riding-atom site attached to non-riding atom.' D 'Distance or angle restraint on site.' T 'Thermal displacement constraints.' U 'Uiso or Uij restraint (rigid bond).' P 'Partial occupancy constraint.' . 'No refinement constraints.' save_ save_atom_site.refinement_flags_adp _definition.id '_atom_site.refinement_flags_ADP' _alias.definition_id '_atom_site_refinement_flags_ADP' _definition.update 2021-09-24 _description.text ; A code which indicates the refinement restraints or constraints applied to the atomic displacement parameters of this site. ; _name.category_id atom_site _name.object_id refinement_flags_ADP _type.purpose State _type.source Assigned _type.container Single _type.contents Text loop_ _enumeration_set.state _enumeration_set.detail . 'No constraints on atomic displacement parameters.' T 'Special-position constraints on atomic displacement parameters.' U 'Uiso or Uij restraint (rigid bond).' TU 'Both constraints applied.' save_ save_atom_site.refinement_flags_occupancy _definition.id '_atom_site.refinement_flags_occupancy' _alias.definition_id '_atom_site_refinement_flags_occupancy' _definition.update 2012-11-20 _description.text ; A code which indicates the refinement restraints or constraints applied to the occupancy of this site. ; _name.category_id atom_site _name.object_id refinement_flags_occupancy _type.purpose State _type.source Assigned _type.container Single _type.contents Text loop_ _enumeration_set.state _enumeration_set.detail . 'No constraints on site-occupancy parameters.' P 'Site-occupancy constraint.' save_ save_atom_site.refinement_flags_posn _definition.id '_atom_site.refinement_flags_posn' _alias.definition_id '_atom_site_refinement_flags_posn' _definition.update 2012-11-20 _description.text ; A code which indicates the refinement restraints or constraints applied to the positional coordinates of this site. ; _name.category_id atom_site _name.object_id refinement_flags_posn _type.purpose State _type.source Assigned _type.container Single _type.contents Text loop_ _enumeration_set.state _enumeration_set.detail . 'No constraints on positional coordinates.' D 'Distance or angle restraint on positional coordinates.' G 'Rigid-group refinement of positional coordinates.' R 'Riding-atom site attached to non-riding atom.' S 'Special-position constraint on positional coordinates.' DG 'Combination of the above constraints.' DR 'Combination of the above constraints.' DS 'Combination of the above constraints.' GR 'Combination of the above constraints.' GS 'Combination of the above constraints.' RS 'Combination of the above constraints.' DGR 'Combination of the above constraints.' DGS 'Combination of the above constraints.' DRS 'Combination of the above constraints.' GRS 'Combination of the above constraints.' DGRS 'Combination of the above constraints.' save_ save_atom_site.restraints _definition.id '_atom_site.restraints' _alias.definition_id '_atom_site_restraints' _definition.update 2023-01-13 _description.text ; A description of restraints applied to specific parameters at this site during refinement. See also _atom_site.refinement_flags_* and _refine_ls.number_restraints. ; _name.category_id atom_site _name.object_id restraints _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text _description_example.case 'restrained to planar ring' save_ save_atom_site.site_symmetry_multiplicity _definition.id '_atom_site.site_symmetry_multiplicity' loop_ _alias.definition_id _alias.deprecation_date '_atom_site_site_symmetry_multiplicity' . '_atom_site_symmetry_multiplicity' 2014-05-20 '_atom_site.symmetry_multiplicity' . _definition.update 2024-02-14 _description.text ; The number of different sites that are generated by the application of the space-group symmetry to the coordinates given for this site. It is equal to the multiplicity given for this Wyckoff site in International Tables for Cryst. Vol. A (2002). It is equal to the multiplicity of the general position divided by the order of the site symmetry given in _atom_site.site_symmetry_order. The _atom_site_symmetry_multiplicity form of this data name is deprecated because of historical inconsistencies in practice among structure refinement software packages and should not be used. ; _name.category_id atom_site _name.object_id site_symmetry_multiplicity _type.purpose Number _type.source Derived _type.container Single _type.contents Integer _enumeration.range 1:192 _units.code none _method.purpose Evaluation _method.expression ; With a as atom_site mul = 0 xyz = a.fract_xyz Loop s as space_group_symop { sxyz = s.R * xyz + s.T diff = Mod( 99.5 + xyz - sxyz, 1.0) - 0.5 If ( Norm ( diff ) < 0.1 ) mul += 1 } _atom_site.site_symmetry_multiplicity = _space_group.multiplicity / mul ; save_ save_atom_site.site_symmetry_order _definition.id '_atom_site.site_symmetry_order' _alias.definition_id '_atom_site_site_symmetry_order' _definition.update 2021-03-01 _description.text ; The number of times application of the crystallographic symmetry to the coordinates for this site generates the same coordinates. That is: multiplicity of the general position ------------------------------------ _atom_site.site_symmetry_multiplicity ; _name.category_id atom_site _name.object_id site_symmetry_order _type.purpose Number _type.source Derived _type.container Single _type.contents Integer _enumeration.range 1:48 _units.code none save_ save_atom_site.type_symbol _definition.id '_atom_site.type_symbol' _alias.definition_id '_atom_site_type_symbol' _definition.update 2021-10-27 _description.text ; A code to identify the atom specie(s) occupying this site. This code must match a corresponding _atom_type.symbol. The specification of this code is optional if component_0 of the _atom_site.label is used for this purpose. See _atom_type.symbol. ; _name.category_id atom_site _name.object_id type_symbol _name.linked_item_id '_atom_type.symbol' _type.purpose Link _type.source Related _type.container Single _type.contents Word loop_ _description_example.case Cu Cu2+ S O1- _method.purpose Evaluation _method.expression ; _atom_site.type_symbol = AtomType ( _atom_site.label ) ; save_ save_atom_site.u_equiv_geom_mean _definition.id '_atom_site.U_equiv_geom_mean' _alias.definition_id '_atom_site_U_equiv_geom_mean' _definition.update 2012-11-20 _description.text ; Equivalent isotropic atomic displacement parameter, U(equiv), in angstroms squared, calculated as the geometric mean of the anisotropic atomic displacement parameters. U(equiv) = (U~i~ U~j~ U~k~)^1/3^ U~n~ = the principal components of the orthogonalised U^ij^ ; _name.category_id atom_site _name.object_id U_equiv_geom_mean _type.purpose Measurand _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0: _units.code angstrom_squared save_ save_atom_site.u_equiv_geom_mean_su _definition.id '_atom_site.U_equiv_geom_mean_su' loop_ _alias.definition_id '_atom_site_U_equiv_geom_mean_su' '_atom_site.U_equiv_geom_mean_esd' _definition.update 2012-11-20 _description.text ; Standard uncertainty of _atom_site.U_equiv_geom_mean. ; _name.category_id atom_site _name.object_id U_equiv_geom_mean_su _name.linked_item_id '_atom_site.U_equiv_geom_mean' _units.code angstrom_squared _import.get [{'file':templ_attr.cif 'save':general_su}] save_ save_atom_site.u_iso_or_equiv _definition.id '_atom_site.U_iso_or_equiv' _alias.definition_id '_atom_site_U_iso_or_equiv' _definition.update 2023-01-13 _description.text ; Isotropic atomic displacement parameter, or equivalent isotropic atomic displacement parameter, U(equiv), in angstroms squared, calculated from anisotropic atomic displacement parameters. U(equiv) = (1/3) sum~i~[sum~j~(U^ij^ a*~i~ a*~j~ a~i~.a~j~)] a = the real-space cell vectors a* = the reciprocal-space cell lengths Ref: Fischer, R. X. & Tillmanns, E. (1988). Acta Cryst. C44, 775-776. ; _name.category_id atom_site _name.object_id U_iso_or_equiv _type.purpose Measurand _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0: _units.code angstrom_squared save_ save_atom_site.u_iso_or_equiv_su _definition.id '_atom_site.U_iso_or_equiv_su' loop_ _alias.definition_id '_atom_site_U_iso_or_equiv_su' '_atom_site.U_iso_or_equiv_esd' _definition.update 2012-11-20 _description.text ; Standard uncertainty of _atom_site.U_iso_or_equiv. ; _name.category_id atom_site _name.object_id U_iso_or_equiv_su _name.linked_item_id '_atom_site.U_iso_or_equiv' _units.code angstrom_squared _import.get [{'file':templ_attr.cif 'save':general_su}] save_ save_atom_site.wyckoff_symbol _definition.id '_atom_site.Wyckoff_symbol' _alias.definition_id '_atom_site_Wyckoff_symbol' _definition.update 2021-09-23 _description.text ; The Wyckoff symbol (letter) as listed in the space-group section of International Tables for Crystallography, Vol. A (1987). ; _name.category_id atom_site _name.object_id Wyckoff_symbol _type.purpose State _type.source Assigned _type.container Single _type.contents Text _import.get [{'file':templ_enum.cif 'save':wyckoff_letter}] save_ save_ATOM_SITE_ANISO _definition.id ATOM_SITE_ANISO _definition.scope Category _definition.class Loop _definition.update 2023-01-16 _description.text ; The CATEGORY of data items used to describe the anisotropic atomic displacement parameters of the atomic sites in a crystal structure. ; _name.category_id ATOM_SITE _name.object_id ATOM_SITE_ANISO _category_key.name '_atom_site_aniso.label' save_ save_atom_site_aniso.b_11 _definition.id '_atom_site_aniso.B_11' loop_ _alias.definition_id '_atom_site_aniso_B_11' '_atom_site.aniso_B[1][1]' '_atom_site_anisotrop.B[1][1]' _name.category_id atom_site_aniso _name.object_id B_11 _import.get [{'file':templ_attr.cif 'save':aniso_bij}] save_ save_atom_site_aniso.b_11_su _definition.id '_atom_site_aniso.B_11_su' loop_ _alias.definition_id '_atom_site_aniso_B_11_su' '_atom_site.aniso_B[1][1]_esd' '_atom_site_anisotrop.B[1][1]_esd' _name.category_id atom_site_aniso _name.object_id B_11_su _name.linked_item_id '_atom_site_aniso.B_11' _import.get [{'file':templ_attr.cif 'save':aniso_bij_su}] save_ save_atom_site_aniso.b_12 _definition.id '_atom_site_aniso.B_12' loop_ _alias.definition_id '_atom_site_aniso_B_12' '_atom_site.aniso_B[1][2]' '_atom_site_anisotrop.B[1][2]' _name.category_id atom_site_aniso _name.object_id B_12 _import.get [{'file':templ_attr.cif 'save':aniso_bij}] save_ save_atom_site_aniso.b_12_su _definition.id '_atom_site_aniso.B_12_su' loop_ _alias.definition_id '_atom_site_aniso_B_12_su' '_atom_site.aniso_B[1][2]_esd' '_atom_site_anisotrop.B[1][2]_esd' _name.category_id atom_site_aniso _name.object_id B_12_su _name.linked_item_id '_atom_site_aniso.B_12' _import.get [{'file':templ_attr.cif 'save':aniso_bij_su}] save_ save_atom_site_aniso.b_13 _definition.id '_atom_site_aniso.B_13' loop_ _alias.definition_id '_atom_site_aniso_B_13' '_atom_site.aniso_B[1][3]' '_atom_site_anisotrop.B[1][3]' _name.category_id atom_site_aniso _name.object_id B_13 _import.get [{'file':templ_attr.cif 'save':aniso_bij}] save_ save_atom_site_aniso.b_13_su _definition.id '_atom_site_aniso.B_13_su' loop_ _alias.definition_id '_atom_site_aniso_B_13_su' '_atom_site.aniso_B[1][3]_esd' '_atom_site_anisotrop.B[1][3]_esd' _name.category_id atom_site_aniso _name.object_id B_13_su _name.linked_item_id '_atom_site_aniso.B_13' _import.get [{'file':templ_attr.cif 'save':aniso_bij_su}] save_ save_atom_site_aniso.b_22 _definition.id '_atom_site_aniso.B_22' loop_ _alias.definition_id '_atom_site_aniso_B_22' '_atom_site.aniso_B[2][2]' '_atom_site_anisotrop.B[2][2]' _name.category_id atom_site_aniso _name.object_id B_22 _import.get [{'file':templ_attr.cif 'save':aniso_bij}] save_ save_atom_site_aniso.b_22_su _definition.id '_atom_site_aniso.B_22_su' loop_ _alias.definition_id '_atom_site_aniso_B_22_su' '_atom_site.aniso_B[2][2]_esd' '_atom_site_anisotrop.B[2][2]_esd' _name.category_id atom_site_aniso _name.object_id B_22_su _name.linked_item_id '_atom_site_aniso.B_22' _import.get [{'file':templ_attr.cif 'save':aniso_bij_su}] save_ save_atom_site_aniso.b_23 _definition.id '_atom_site_aniso.B_23' loop_ _alias.definition_id '_atom_site_aniso_B_23' '_atom_site.aniso_B[2][3]' '_atom_site_anisotrop.B[2][3]' _name.category_id atom_site_aniso _name.object_id B_23 _import.get [{'file':templ_attr.cif 'save':aniso_bij}] save_ save_atom_site_aniso.b_23_su _definition.id '_atom_site_aniso.B_23_su' loop_ _alias.definition_id '_atom_site_aniso_B_23_su' '_atom_site.aniso_B[2][3]_esd' '_atom_site_anisotrop.B[2][3]_esd' _name.category_id atom_site_aniso _name.object_id B_23_su _name.linked_item_id '_atom_site_aniso.B_23' _import.get [{'file':templ_attr.cif 'save':aniso_bij_su}] save_ save_atom_site_aniso.b_33 _definition.id '_atom_site_aniso.B_33' loop_ _alias.definition_id '_atom_site_aniso_B_33' '_atom_site.aniso_B[3][3]' '_atom_site_anisotrop.B[3][3]' _name.category_id atom_site_aniso _name.object_id B_33 _import.get [{'file':templ_attr.cif 'save':aniso_bij}] save_ save_atom_site_aniso.b_33_su _definition.id '_atom_site_aniso.B_33_su' loop_ _alias.definition_id '_atom_site_aniso_B_33_su' '_atom_site.aniso_B[3][3]_esd' '_atom_site_anisotrop.B[3][3]_esd' _name.category_id atom_site_aniso _name.object_id B_33_su _name.linked_item_id '_atom_site_aniso.B_33' _import.get [{'file':templ_attr.cif 'save':aniso_bij_su}] save_ save_atom_site_aniso.beta_11 _definition.id '_atom_site_aniso.beta_11' _alias.definition_id '_atom_site_aniso_beta_11' _name.category_id atom_site_aniso _name.object_id beta_11 _import.get [{'file':templ_attr.cif 'save':aniso_betaij}] save_ save_atom_site_aniso.beta_11_su _definition.id '_atom_site_aniso.beta_11_su' _alias.definition_id '_atom_site_aniso_beta_11_su' _name.category_id atom_site_aniso _name.object_id beta_11_su _name.linked_item_id '_atom_site_aniso.beta_11' _import.get [{'file':templ_attr.cif 'save':aniso_betaij_su}] save_ save_atom_site_aniso.beta_12 _definition.id '_atom_site_aniso.beta_12' _alias.definition_id '_atom_site_aniso_beta_12' _name.category_id atom_site_aniso _name.object_id beta_12 _import.get [{'file':templ_attr.cif 'save':aniso_betaij}] save_ save_atom_site_aniso.beta_12_su _definition.id '_atom_site_aniso.beta_12_su' _alias.definition_id '_atom_site_aniso_beta_12_su' _name.category_id atom_site_aniso _name.object_id beta_12_su _name.linked_item_id '_atom_site_aniso.beta_12' _import.get [{'file':templ_attr.cif 'save':aniso_betaij_su}] save_ save_atom_site_aniso.beta_13 _definition.id '_atom_site_aniso.beta_13' _alias.definition_id '_atom_site_aniso_beta_13' _name.category_id atom_site_aniso _name.object_id beta_13 _import.get [{'file':templ_attr.cif 'save':aniso_betaij}] save_ save_atom_site_aniso.beta_13_su _definition.id '_atom_site_aniso.beta_13_su' _alias.definition_id '_atom_site_aniso_beta_13_su' _name.category_id atom_site_aniso _name.object_id beta_13_su _name.linked_item_id '_atom_site_aniso.beta_13' _import.get [{'file':templ_attr.cif 'save':aniso_betaij_su}] save_ save_atom_site_aniso.beta_22 _definition.id '_atom_site_aniso.beta_22' _alias.definition_id '_atom_site_aniso_beta_22' _name.category_id atom_site_aniso _name.object_id beta_22 _import.get [{'file':templ_attr.cif 'save':aniso_betaij}] save_ save_atom_site_aniso.beta_22_su _definition.id '_atom_site_aniso.beta_22_su' _alias.definition_id '_atom_site_aniso_beta_22_su' _name.category_id atom_site_aniso _name.object_id beta_22_su _name.linked_item_id '_atom_site_aniso.beta_22' _import.get [{'file':templ_attr.cif 'save':aniso_betaij_su}] save_ save_atom_site_aniso.beta_23 _definition.id '_atom_site_aniso.beta_23' _alias.definition_id '_atom_site_aniso_beta_23' _name.category_id atom_site_aniso _name.object_id beta_23 _import.get [{'file':templ_attr.cif 'save':aniso_betaij}] save_ save_atom_site_aniso.beta_23_su _definition.id '_atom_site_aniso.beta_23_su' _alias.definition_id '_atom_site_aniso_beta_23_su' _name.category_id atom_site_aniso _name.object_id beta_23_su _name.linked_item_id '_atom_site_aniso.beta_23' _import.get [{'file':templ_attr.cif 'save':aniso_betaij_su}] save_ save_atom_site_aniso.beta_33 _definition.id '_atom_site_aniso.beta_33' _alias.definition_id '_atom_site_aniso_beta_33' _name.category_id atom_site_aniso _name.object_id beta_33 _import.get [{'file':templ_attr.cif 'save':aniso_betaij}] save_ save_atom_site_aniso.beta_33_su _definition.id '_atom_site_aniso.beta_33_su' _alias.definition_id '_atom_site_aniso_beta_33_su' _name.category_id atom_site_aniso _name.object_id beta_33_su _name.linked_item_id '_atom_site_aniso.beta_33' _import.get [{'file':templ_attr.cif 'save':aniso_betaij_su}] save_ save_atom_site_aniso.label _definition.id '_atom_site_aniso.label' loop_ _alias.definition_id '_atom_site_aniso_label' '_atom_site_anisotrop.id' _definition.update 2019-04-03 _description.text ; Anisotropic atomic displacement parameters are usually looped in a separate list. If this is the case, this code must match the _atom_site.label of the associated atom in the atom coordinate list and conform with the same rules described in _atom_site.label. ; _name.category_id atom_site_aniso _name.object_id label _name.linked_item_id '_atom_site.label' _type.purpose Link _type.source Assigned _type.container Single _type.contents Word save_ save_atom_site_aniso.matrix_b _definition.id '_atom_site_aniso.matrix_B' _definition.update 2021-07-07 _description.text ; The symmetric anisotropic atomic displacement matrix B. ; _name.category_id atom_site_aniso _name.object_id matrix_B _type.purpose Measurand _type.source Derived _type.container Matrix _type.dimension '[3,3]' _type.contents Real _units.code angstrom_squared _method.purpose Evaluation _method.expression ; With a as atom_site_aniso a.matrix_B = [[ a.B_11, a.B_12, a.B_13 ], [ a.B_12, a.B_22, a.B_23 ], [ a.B_13, a.B_23, a.B_33 ]] ; save_ save_atom_site_aniso.matrix_b_su _definition.id '_atom_site_aniso.matrix_B_su' _definition.update 2023-07-01 _description.text ; Standard uncertainty of _atom_site_aniso.matrix_B. ; _name.category_id atom_site_aniso _name.object_id matrix_B_su _name.linked_item_id '_atom_site_aniso.matrix_B' _type.purpose SU _type.source Related _type.container Matrix _type.dimension '[3,3]' _type.contents Real _units.code angstrom_squared save_ save_atom_site_aniso.matrix_beta _definition.id '_atom_site_aniso.matrix_beta' _alias.definition_id '_atom_site.tensor_beta' _definition.update 2023-06-16 _description.text ; The symmetric anisotropic atomic displacement parameter (ADP) matrix, β, which appears in a structure factor expression. The contribution of the ADPs to the calculation of the structure factor is given as: T = exp(-1 * Sum(Sum(β^ij^ * h~i~ * h~j~, j=1:3), i=1:3)) where β^ij^ are the matrix elements, and h~m~ are the Miller indices. The ADP matrix β, is related to the ADP matrices U and B, as follows: |a~1~* 0 0 | |t^11^ t^12^ t^13^| |a~1~* 0 0 | β = C * | 0 a~2~* 0 | * |t^12^ t^22^ t^23^| * | 0 a~2~* 0 | | 0 0 a~3~*| |t^13^ t^23^ t^33^| | 0 0 a~3~*| where C is a constant (2 * π^2^ for U, and 0.25 for B), a~i~* is the length of the respective reciprocal unit cell vector, and t represents the individual anisotropic values, U^ij^ or B^ij^. ; _name.category_id atom_site_aniso _name.object_id matrix_beta _type.purpose Measurand _type.source Derived _type.container Matrix _type.dimension '[3,3]' _type.contents Real _units.code none _method.purpose Evaluation _method.expression ; With a as atom_site_aniso label = a.label If (a.ADP_type == 'betaani') { a.matrix_beta = [[ a.beta_11, a.beta_12, a.beta_13 ], [ a.beta_12, a.beta_22, a.beta_23 ], [ a.beta_13, a.beta_23, a.beta_33 ]] } Else { If (a.ADP_type == 'Uani') { UIJ = b.matrix_U } Else If (a.ADP_type == 'Bani') { UIJ = b.matrix_B / (8 * Pi**2) } Else { If (a.ADP_type == 'Uiso') { Loop b as atom_site { If(label == b.label) { U = b.U_iso_or_equiv Break } } } Else If (a.ADP_type == 'Biso') { Loop b as atom_site { If(label == b.label) { U = b.B_iso_or_equiv / (8 * Pi**2) Break } } } UIJ = U * _cell.convert_Uiso_to_Uij } CUB = _cell.convert_Uij_to_betaij a.matrix_beta = CUB * UIJ * CUB } ; save_ save_atom_site_aniso.matrix_beta_su _definition.id '_atom_site_aniso.matrix_beta_su' _alias.definition_id '_atom_site.tensor_beta_su' _definition.update 2023-07-01 _description.text ; Standard uncertainty of _atom_site_aniso.matrix_beta. ; _name.category_id atom_site_aniso _name.object_id matrix_beta_su _name.linked_item_id '_atom_site_aniso.matrix_beta' _type.purpose SU _type.source Related _type.container Matrix _type.dimension '[3,3]' _type.contents Real _units.code none save_ save_atom_site_aniso.matrix_u _definition.id '_atom_site_aniso.matrix_U' _definition.update 2021-07-07 _description.text ; The symmetric anisotropic atomic displacement matrix U. ; _name.category_id atom_site_aniso _name.object_id matrix_U _type.purpose Measurand _type.source Derived _type.container Matrix _type.dimension '[3,3]' _type.contents Real _units.code angstrom_squared _method.purpose Evaluation _method.expression ; With a as atom_site_aniso a.matrix_U = [[ a.U_11, a.U_12, a.U_13 ], [ a.U_12, a.U_22, a.U_23 ], [ a.U_13, a.U_23, a.U_33 ]] ; save_ save_atom_site_aniso.matrix_u_su _definition.id '_atom_site_aniso.matrix_U_su' _definition.update 2023-07-01 _description.text ; Standard uncertainty of _atom_site_aniso.matrix_U. ; _name.category_id atom_site_aniso _name.object_id matrix_U_su _name.linked_item_id '_atom_site_aniso.matrix_U' _type.purpose SU _type.source Related _type.container Matrix _type.dimension '[3,3]' _type.contents Real _units.code angstrom_squared save_ save_atom_site_aniso.ratio _definition.id '_atom_site_aniso.ratio' loop_ _alias.definition_id '_atom_site_aniso_ratio' '_atom_site_anisotrop.ratio' '_atom_site.aniso_ratio' _definition.update 2023-01-16 _description.text ; Ratio of the maximum to minimum eigenvalues of the atomic displacement ellipsoids. ; _name.category_id atom_site_aniso _name.object_id ratio _type.purpose Number _type.source Derived _type.container Single _type.contents Real _enumeration.range 1.0: _units.code none save_ save_atom_site_aniso.symmform _definition.id '_atom_site_aniso.symmform' _alias.definition_id '_atom_site_aniso_symmform' _definition.update 2024-02-20 _description.text ; A symbolic expression that indicates the symmetry-restricted form of the components of the anisotropic displacement parameters of an atom, where the tensor components are ordered as A11, A22, A33, A23, A13, A12. ; _name.category_id atom_site_aniso _name.object_id symmform _type.purpose Encode _type.source Assigned _type.container Single _type.contents Text loop_ _description_example.case _description_example.detail A11,A22,A33,A23,A13,A12 ; No symmetry restrictions. ; A11,A11,A11 ; Diagonal terms equal, zeros off-diagonal. ; A11,A22,A33,0,0,0 ; Diagonal terms distinct, zeros off-diagonal. ; save_ save_atom_site_aniso.type_symbol _definition.id '_atom_site_aniso.type_symbol' loop_ _alias.definition_id '_atom_site_aniso_type_symbol' '_atom_site_anisotrop.type_symbol' _definition.update 2023-01-16 _description.text ; This _atom_type.symbol code links the anisotropic atomic displacement parameters to the atom type data associated with this site and must match one of the _atom_type.symbol codes in this list. ; _name.category_id atom_site_aniso _name.object_id type_symbol _name.linked_item_id '_atom_type.symbol' _type.purpose Link _type.source Related _type.container Single _type.contents Word _method.purpose Evaluation _method.expression ; _atom_site_aniso.type_symbol = AtomType ( _atom_site_aniso.label ) ; save_ save_atom_site_aniso.u_11 _definition.id '_atom_site_aniso.U_11' loop_ _alias.definition_id '_atom_site_aniso_U_11' '_atom_site.aniso_U[1][1]' '_atom_site_anisotrop.U[1][1]' _name.category_id atom_site_aniso _name.object_id U_11 _import.get [{'file':templ_attr.cif 'save':aniso_uij}] save_ save_atom_site_aniso.u_11_su _definition.id '_atom_site_aniso.U_11_su' loop_ _alias.definition_id '_atom_site_aniso_U_11_su' '_atom_site.aniso_U[1][1]_esd' '_atom_site_anisotrop.U[1][1]_esd' _name.category_id atom_site_aniso _name.object_id U_11_su _name.linked_item_id '_atom_site_aniso.U_11' _import.get [{'file':templ_attr.cif 'save':aniso_uij_su}] save_ save_atom_site_aniso.u_12 _definition.id '_atom_site_aniso.U_12' loop_ _alias.definition_id '_atom_site_aniso_U_12' '_atom_site.aniso_U[1][2]' '_atom_site_anisotrop.U[1][2]' _name.category_id atom_site_aniso _name.object_id U_12 _import.get [{'file':templ_attr.cif 'save':aniso_uij}] save_ save_atom_site_aniso.u_12_su _definition.id '_atom_site_aniso.U_12_su' loop_ _alias.definition_id '_atom_site_aniso_U_12_su' '_atom_site.aniso_U[1][2]_esd' '_atom_site_anisotrop.U[1][2]_esd' _name.category_id atom_site_aniso _name.object_id U_12_su _name.linked_item_id '_atom_site_aniso.U_12' _import.get [{'file':templ_attr.cif 'save':aniso_uij_su}] save_ save_atom_site_aniso.u_13 _definition.id '_atom_site_aniso.U_13' loop_ _alias.definition_id '_atom_site_aniso_U_13' '_atom_site.aniso_U[1][3]' '_atom_site_anisotrop.U[1][3]' _name.category_id atom_site_aniso _name.object_id U_13 _import.get [{'file':templ_attr.cif 'save':aniso_uij}] save_ save_atom_site_aniso.u_13_su _definition.id '_atom_site_aniso.U_13_su' loop_ _alias.definition_id '_atom_site_aniso_U_13_su' '_atom_site.aniso_U[1][3]_esd' '_atom_site_anisotrop.U[1][3]_esd' _name.category_id atom_site_aniso _name.object_id U_13_su _name.linked_item_id '_atom_site_aniso.U_13' _import.get [{'file':templ_attr.cif 'save':aniso_uij_su}] save_ save_atom_site_aniso.u_22 _definition.id '_atom_site_aniso.U_22' loop_ _alias.definition_id '_atom_site_aniso_U_22' '_atom_site.aniso_U[2][2]' '_atom_site_anisotrop.U[2][2]' _name.category_id atom_site_aniso _name.object_id U_22 _import.get [{'file':templ_attr.cif 'save':aniso_uij}] save_ save_atom_site_aniso.u_22_su _definition.id '_atom_site_aniso.U_22_su' loop_ _alias.definition_id '_atom_site_aniso_U_22_su' '_atom_site.aniso_U[2][2]_esd' '_atom_site_anisotrop.U[2][2]_esd' _name.category_id atom_site_aniso _name.object_id U_22_su _name.linked_item_id '_atom_site_aniso.U_22' _import.get [{'file':templ_attr.cif 'save':aniso_uij_su}] save_ save_atom_site_aniso.u_23 _definition.id '_atom_site_aniso.U_23' loop_ _alias.definition_id '_atom_site_aniso_U_23' '_atom_site.aniso_U[2][3]' '_atom_site_anisotrop.U[2][3]' _name.category_id atom_site_aniso _name.object_id U_23 _import.get [{'file':templ_attr.cif 'save':aniso_uij}] save_ save_atom_site_aniso.u_23_su _definition.id '_atom_site_aniso.U_23_su' loop_ _alias.definition_id '_atom_site_aniso_U_23_su' '_atom_site.aniso_U[2][3]_esd' '_atom_site_anisotrop.U[2][3]_esd' _name.category_id atom_site_aniso _name.object_id U_23_su _name.linked_item_id '_atom_site_aniso.U_23' _import.get [{'file':templ_attr.cif 'save':aniso_uij_su}] save_ save_atom_site_aniso.u_33 _definition.id '_atom_site_aniso.U_33' loop_ _alias.definition_id '_atom_site_aniso_U_33' '_atom_site.aniso_U[3][3]' '_atom_site_anisotrop.U[3][3]' _name.category_id atom_site_aniso _name.object_id U_33 _import.get [{'file':templ_attr.cif 'save':aniso_uij}] save_ save_atom_site_aniso.u_33_su _definition.id '_atom_site_aniso.U_33_su' loop_ _alias.definition_id '_atom_site_aniso_U_33_su' '_atom_site.aniso_U[3][3]_esd' '_atom_site_anisotrop.U[3][3]_esd' _name.category_id atom_site_aniso _name.object_id U_33_su _name.linked_item_id '_atom_site_aniso.U_33' _import.get [{'file':templ_attr.cif 'save':aniso_uij_su}] save_ save_ATOM_SITES _definition.id ATOM_SITES _definition.scope Category _definition.class Set _definition.update 2012-11-20 _description.text ; The CATEGORY of data items used to describe information which applies to all atom sites in a crystal structure. ; _name.category_id ATOM _name.object_id ATOM_SITES save_ save_atom_sites.solution_hydrogens _definition.id '_atom_sites.solution_hydrogens' _alias.definition_id '_atom_sites_solution_hydrogens' _definition.update 2012-11-20 _description.text ; Codes which identify the methods used to locate the initial atom sites. The *_primary code identifies how the first atom sites were determined; the *_secondary code identifies how the remaining non-hydrogen sites were located; and the *_hydrogens code identifies how the hydrogen sites were located. Ref: Sheldrick, G. M., Hauptman, H. A., Weeks, C. M., Miller, R. and Usón, I. (2001). Ab initio phasing. In International Tables for Crystallography, Vol. F. Crystallography of biological macromolecules, edited by M. G. Rossmann and E. Arnold, ch. 16.1. Dordrecht: Kluwer Academic Publishers. ; _name.category_id atom_sites _name.object_id solution_hydrogens _type.purpose State _type.source Assigned _type.container Single _type.contents Text loop_ _enumeration_set.state _enumeration_set.detail difmap ; Difference Fourier map. ; vecmap ; Real-space vector search. ; heavy ; Heavy-atom method. ; direct ; Structure-invariant direct methods. ; geom ; Inferred from neighbouring sites. ; disper ; Anomalous-dispersion techniques. ; isomor ; Isomorphous structure methods. ; mixed ; A mixture of "geom" and "difmap". ; notdet ; Coordinates were not determined. ; dual ; Dual-space method (Sheldrick et al., 2001). ; iterative ; Iterative e.g. charge flipping [Oszlányi, G. and Süto, A. (2004). Acta Cryst. A60, 134-141]. ; other ; A method not included elsewhere in this list. ; save_ save_atom_sites.solution_primary _definition.id '_atom_sites.solution_primary' _alias.definition_id '_atom_sites_solution_primary' _definition.update 2012-11-20 _description.text ; Codes which identify the methods used to locate the initial atom sites. The *_primary code identifies how the first atom sites were determined; the *_secondary code identifies how the remaining non-hydrogen sites were located; and the *_hydrogens code identifies how the hydrogen sites were located. Ref: Sheldrick, G. M., Hauptman, H. A., Weeks, C. M., Miller, R. and Usón, I. (2001). Ab initio phasing. In International Tables for Crystallography, Vol. F. Crystallography of biological macromolecules, edited by M. G. Rossmann and E. Arnold, ch. 16.1. Dordrecht: Kluwer Academic Publishers. ; _name.category_id atom_sites _name.object_id solution_primary _type.purpose State _type.source Assigned _type.container Single _type.contents Text loop_ _enumeration_set.state _enumeration_set.detail difmap ; Difference Fourier map. ; vecmap ; Real-space vector search. ; heavy ; Heavy-atom method. ; direct ; Structure-invariant direct methods. ; geom ; Inferred from neighbouring sites. ; disper ; Anomalous-dispersion techniques. ; isomor ; Isomorphous structure methods. ; notdet ; Coordinates were not determined. ; dual ; Dual-space method (Sheldrick et al., 2001). ; iterative ; Iterative e.g. charge flipping [Oszlányi, G. and Süto, A. (2004). Acta Cryst. A60, 134-141]. ; other ; A method not included elsewhere in this list. ; save_ save_atom_sites.solution_secondary _definition.id '_atom_sites.solution_secondary' _alias.definition_id '_atom_sites_solution_secondary' _definition.update 2012-11-20 _description.text ; Codes which identify the methods used to locate the initial atom sites. The *_primary code identifies how the first atom sites were determined; the *_secondary code identifies how the remaining non-hydrogen sites were located; and the *_hydrogens code identifies how the hydrogen sites were located. Ref: Sheldrick, G. M., Hauptman, H. A., Weeks, C. M., Miller, R. and Usón, I. (2001). Ab initio phasing. In International Tables for Crystallography, Vol. F. Crystallography of biological macromolecules, edited by M. G. Rossmann and E. Arnold, ch. 16.1. Dordrecht: Kluwer Academic Publishers. ; _name.category_id atom_sites _name.object_id solution_secondary _type.purpose State _type.source Assigned _type.container Single _type.contents Text loop_ _enumeration_set.state _enumeration_set.detail difmap ; Difference Fourier map. ; vecmap ; Real-space vector search. ; heavy ; Heavy-atom method. ; direct ; Structure-invariant direct methods. ; geom ; Inferred from neighbouring sites. ; disper ; Anomalous-dispersion techniques. ; isomor ; Isomorphous structure methods. ; notdet ; Coordinates were not determined. ; dual ; Dual-space method (Sheldrick et al., 2001). ; iterative ; Iterative e.g. charge flipping [Oszlányi, G. and Süto, A. (2004). Acta Cryst. A60, 134-141]. ; other ; A method not included elsewhere in this list. ; save_ save_atom_sites.special_details _definition.id '_atom_sites.special_details' _alias.definition_id '_atom_sites_special_details' _definition.update 2012-11-20 _description.text ; Information about atomic coordinates not coded elsewhere in the CIF. ; _name.category_id atom_sites _name.object_id special_details _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text save_ save_ATOM_SITES_CARTN_TRANSFORM _definition.id ATOM_SITES_CARTN_TRANSFORM _definition.scope Category _definition.class Set _definition.update 2021-03-03 _description.text ; The CATEGORY of data items used to describe the matrix elements used to transform fractional coordinates into Cartesian coordinates of all atom sites in a crystal structure. ; _name.category_id ATOM_SITES _name.object_id ATOM_SITES_CARTN_TRANSFORM save_ save_atom_sites_cartn_transform.axes _definition.id '_atom_sites_Cartn_transform.axes' loop_ _alias.definition_id '_atom_sites_Cartn_transform_axes' '_atom_sites.Cartn_transform_axes' _definition.update 2012-12-11 _description.text ; Description of the relative alignment of the crystal cell axes to the Cartesian orthogonal axes as applied in the transformation matrix _atom_sites_Cartn_transform.matrix. ; _name.category_id atom_sites_Cartn_transform _name.object_id axes _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text _description_example.case 'a parallel to x; b in the plane of x & y' save_ save_atom_sites_cartn_transform.mat_11 _definition.id '_atom_sites_Cartn_transform.mat_11' loop_ _alias.definition_id '_atom_sites_Cartn_tran_matrix_11' '_atom_sites.Cartn_transf_matrix[1][1]' _name.category_id atom_sites_Cartn_transform _name.object_id mat_11 _import.get [{'file':templ_attr.cif 'save':cartn_matrix}] _method.purpose Definition _method.expression ; With c as cell _enumeration.default = c.length_a*Sind(c.angle_beta)*Sind(c.reciprocal_angle_gamma) ; save_ save_atom_sites_cartn_transform.mat_11_su _definition.id '_atom_sites_Cartn_transform.mat_11_su' _definition.update 2023-07-01 _description.text ; Standard uncertainty of _atom_sites_Cartn_transform.mat_11. ; _name.category_id atom_sites_Cartn_transform _name.object_id mat_11_su _name.linked_item_id '_atom_sites_Cartn_transform.mat_11' _units.code angstroms _import.get [{'file':templ_attr.cif 'save':general_su}] save_ save_atom_sites_cartn_transform.mat_12 _definition.id '_atom_sites_Cartn_transform.mat_12' loop_ _alias.definition_id '_atom_sites_Cartn_tran_matrix_12' '_atom_sites.Cartn_transf_matrix[1][2]' _name.category_id atom_sites_Cartn_transform _name.object_id mat_12 _import.get [{'file':templ_attr.cif 'save':cartn_matrix}] _method.purpose Definition _method.expression ; _enumeration.default = 0. ; save_ save_atom_sites_cartn_transform.mat_12_su _definition.id '_atom_sites_Cartn_transform.mat_12_su' _definition.update 2023-07-01 _description.text ; Standard uncertainty of _atom_sites_Cartn_transform.mat_12. ; _name.category_id atom_sites_Cartn_transform _name.object_id mat_12_su _name.linked_item_id '_atom_sites_Cartn_transform.mat_12' _units.code angstroms _import.get [{'file':templ_attr.cif 'save':general_su}] save_ save_atom_sites_cartn_transform.mat_13 _definition.id '_atom_sites_Cartn_transform.mat_13' loop_ _alias.definition_id '_atom_sites_Cartn_tran_matrix_13' '_atom_sites.Cartn_transf_matrix[1][3]' _name.category_id atom_sites_Cartn_transform _name.object_id mat_13 _import.get [{'file':templ_attr.cif 'save':cartn_matrix}] _method.purpose Definition _method.expression ; _enumeration.default = 0. ; save_ save_atom_sites_cartn_transform.mat_13_su _definition.id '_atom_sites_Cartn_transform.mat_13_su' _definition.update 2023-07-01 _description.text ; Standard uncertainty of _atom_sites_Cartn_transform.mat_13. ; _name.category_id atom_sites_Cartn_transform _name.object_id mat_13_su _name.linked_item_id '_atom_sites_Cartn_transform.mat_13' _units.code angstroms _import.get [{'file':templ_attr.cif 'save':general_su}] save_ save_atom_sites_cartn_transform.mat_21 _definition.id '_atom_sites_Cartn_transform.mat_21' loop_ _alias.definition_id '_atom_sites_Cartn_tran_matrix_21' '_atom_sites.Cartn_transf_matrix[2][1]' _name.category_id atom_sites_Cartn_transform _name.object_id mat_21 _import.get [{'file':templ_attr.cif 'save':cartn_matrix}] _method.purpose Definition _method.expression ; with c as cell _enumeration.default = -c.length_a*Sind(c.angle_beta)*Cosd(c.reciprocal_angle_gamma) ; save_ save_atom_sites_cartn_transform.mat_21_su _definition.id '_atom_sites_Cartn_transform.mat_21_su' _definition.update 2023-07-01 _description.text ; Standard uncertainty of _atom_sites_Cartn_transform.mat_21. ; _name.category_id atom_sites_Cartn_transform _name.object_id mat_21_su _name.linked_item_id '_atom_sites_Cartn_transform.mat_21' _units.code angstroms _import.get [{'file':templ_attr.cif 'save':general_su}] save_ save_atom_sites_cartn_transform.mat_22 _definition.id '_atom_sites_Cartn_transform.mat_22' loop_ _alias.definition_id '_atom_sites_Cartn_tran_matrix_22' '_atom_sites.Cartn_transf_matrix[2][2]' _name.category_id atom_sites_Cartn_transform _name.object_id mat_22 _import.get [{'file':templ_attr.cif 'save':cartn_matrix}] _method.purpose Definition _method.expression ; With c as cell _enumeration.default = c.length_b * Sind(c.angle_alpha) ; save_ save_atom_sites_cartn_transform.mat_22_su _definition.id '_atom_sites_Cartn_transform.mat_22_su' _definition.update 2023-07-01 _description.text ; Standard uncertainty of _atom_sites_Cartn_transform.mat_22. ; _name.category_id atom_sites_Cartn_transform _name.object_id mat_22_su _name.linked_item_id '_atom_sites_Cartn_transform.mat_22' _units.code angstroms _import.get [{'file':templ_attr.cif 'save':general_su}] save_ save_atom_sites_cartn_transform.mat_23 _definition.id '_atom_sites_Cartn_transform.mat_23' loop_ _alias.definition_id '_atom_sites_Cartn_tran_matrix_23' '_atom_sites.Cartn_transf_matrix[2][3]' _name.category_id atom_sites_Cartn_transform _name.object_id mat_23 _import.get [{'file':templ_attr.cif 'save':cartn_matrix}] _method.purpose Definition _method.expression ; _enumeration.default = 0. ; save_ save_atom_sites_cartn_transform.mat_23_su _definition.id '_atom_sites_Cartn_transform.mat_23_su' _definition.update 2023-07-01 _description.text ; Standard uncertainty of _atom_sites_Cartn_transform.mat_23. ; _name.category_id atom_sites_Cartn_transform _name.object_id mat_23_su _name.linked_item_id '_atom_sites_Cartn_transform.mat_23' _units.code angstroms _import.get [{'file':templ_attr.cif 'save':general_su}] save_ save_atom_sites_cartn_transform.mat_31 _definition.id '_atom_sites_Cartn_transform.mat_31' loop_ _alias.definition_id '_atom_sites_Cartn_tran_matrix_31' '_atom_sites.Cartn_transf_matrix[3][1]' _name.category_id atom_sites_Cartn_transform _name.object_id mat_31 _import.get [{'file':templ_attr.cif 'save':cartn_matrix}] _method.purpose Definition _method.expression ; With c as cell _enumeration.default = c.length_a * Cosd(c.angle_beta) ; save_ save_atom_sites_cartn_transform.mat_31_su _definition.id '_atom_sites_Cartn_transform.mat_31_su' _definition.update 2023-07-01 _description.text ; Standard uncertainty of _atom_sites_Cartn_transform.mat_31. ; _name.category_id atom_sites_Cartn_transform _name.object_id mat_31_su _name.linked_item_id '_atom_sites_Cartn_transform.mat_31' _units.code angstroms _import.get [{'file':templ_attr.cif 'save':general_su}] save_ save_atom_sites_cartn_transform.mat_32 _definition.id '_atom_sites_Cartn_transform.mat_32' loop_ _alias.definition_id '_atom_sites_Cartn_tran_matrix_32' '_atom_sites.Cartn_transf_matrix[3][2]' _name.category_id atom_sites_Cartn_transform _name.object_id mat_32 _import.get [{'file':templ_attr.cif 'save':cartn_matrix}] _method.purpose Definition _method.expression ; With c as cell _enumeration.default = c.length_b * Cosd(c.angle_alpha) ; save_ save_atom_sites_cartn_transform.mat_32_su _definition.id '_atom_sites_Cartn_transform.mat_32_su' _definition.update 2023-07-01 _description.text ; Standard uncertainty of _atom_sites_Cartn_transform.mat_32. ; _name.category_id atom_sites_Cartn_transform _name.object_id mat_32_su _name.linked_item_id '_atom_sites_Cartn_transform.mat_32' _units.code angstroms _import.get [{'file':templ_attr.cif 'save':general_su}] save_ save_atom_sites_cartn_transform.mat_33 _definition.id '_atom_sites_Cartn_transform.mat_33' loop_ _alias.definition_id '_atom_sites_Cartn_tran_matrix_33' '_atom_sites.Cartn_transf_matrix[3][3]' _name.category_id atom_sites_Cartn_transform _name.object_id mat_33 _import.get [{'file':templ_attr.cif 'save':cartn_matrix}] _method.purpose Definition _method.expression ; _enumeration.default = _cell.length_c ; save_ save_atom_sites_cartn_transform.mat_33_su _definition.id '_atom_sites_Cartn_transform.mat_33_su' _definition.update 2023-07-01 _description.text ; Standard uncertainty of _atom_sites_Cartn_transform.mat_33. ; _name.category_id atom_sites_Cartn_transform _name.object_id mat_33_su _name.linked_item_id '_atom_sites_Cartn_transform.mat_33' _units.code angstroms _import.get [{'file':templ_attr.cif 'save':general_su}] save_ save_atom_sites_cartn_transform.matrix _definition.id '_atom_sites_Cartn_transform.matrix' _definition.update 2021-07-07 _description.text ; Matrix used to transform fractional coordinates in the ATOM_SITE category to Cartesian coordinates. The axial alignments of this transformation are described in _atom_sites_Cartn_transform.axes. The 3 x 1 translation is defined in _atom_sites_Cartn_transform.vector. x' |11 12 13| x | 1 | ( y' ) Cartesian = |21 22 23| * ( y ) fractional + v| 2 | z' |31 32 33| z | 3 | The default transformation matrix uses Rollet's axial assignments with cell vectors a,b,c aligned with orthogonal axes X,Y,Z so that c||Z and b in plane YZ. ; _name.category_id atom_sites_Cartn_transform _name.object_id matrix _type.purpose Measurand _type.source Derived _type.container Matrix _type.dimension '[3,3]' _type.contents Real _units.code angstroms _method.purpose Evaluation _method.expression ; With a as atom_sites_Cartn_transform _atom_sites_Cartn_transform.matrix = [[a.mat_11, a.mat_12, a.mat_13], [a.mat_21, a.mat_22, a.mat_23], [a.mat_31, a.mat_32, a.mat_33]] ; save_ save_atom_sites_cartn_transform.matrix_su _definition.id '_atom_sites_Cartn_transform.matrix_su' _definition.update 2023-07-01 _description.text ; Standard uncertainty of _atom_sites_Cartn_transform.matrix. ; _name.category_id atom_sites_Cartn_transform _name.object_id matrix_su _name.linked_item_id '_atom_sites_Cartn_transform.matrix' _type.purpose SU _type.source Related _type.container Matrix _type.dimension '[3,3]' _type.contents Real _units.code angstroms save_ save_atom_sites_cartn_transform.vec_1 _definition.id '_atom_sites_Cartn_transform.vec_1' loop_ _alias.definition_id '_atom_sites_Cartn_tran_vector_1' '_atom_sites.Cartn_transf_vector[1]' _name.category_id atom_sites_Cartn_transform _name.object_id vec_1 _import.get [{'file':templ_attr.cif 'save':cartn_vector}] save_ save_atom_sites_cartn_transform.vec_1_su _definition.id '_atom_sites_Cartn_transform.vec_1_su' _definition.update 2023-07-01 _description.text ; Standard uncertainty of _atom_sites_Cartn_transform.vec_1. ; _name.category_id atom_sites_Cartn_transform _name.object_id vec_1_su _name.linked_item_id '_atom_sites_Cartn_transform.vec_1' _units.code angstroms _import.get [{'file':templ_attr.cif 'save':general_su}] save_ save_atom_sites_cartn_transform.vec_2 _definition.id '_atom_sites_Cartn_transform.vec_2' loop_ _alias.definition_id '_atom_sites_Cartn_tran_vector_2' '_atom_sites.Cartn_transf_vector[2]' _name.category_id atom_sites_Cartn_transform _name.object_id vec_2 _import.get [{'file':templ_attr.cif 'save':cartn_vector}] save_ save_atom_sites_cartn_transform.vec_2_su _definition.id '_atom_sites_Cartn_transform.vec_2_su' _definition.update 2023-07-01 _description.text ; Standard uncertainty of _atom_sites_Cartn_transform.vec_2. ; _name.category_id atom_sites_Cartn_transform _name.object_id vec_2_su _name.linked_item_id '_atom_sites_Cartn_transform.vec_2' _units.code angstroms _import.get [{'file':templ_attr.cif 'save':general_su}] save_ save_atom_sites_cartn_transform.vec_3 _definition.id '_atom_sites_Cartn_transform.vec_3' loop_ _alias.definition_id '_atom_sites_Cartn_tran_vector_3' '_atom_sites.Cartn_transf_vector[3]' _name.category_id atom_sites_Cartn_transform _name.object_id vec_3 _import.get [{'file':templ_attr.cif 'save':cartn_vector}] save_ save_atom_sites_cartn_transform.vec_3_su _definition.id '_atom_sites_Cartn_transform.vec_3_su' _definition.update 2023-07-01 _description.text ; Standard uncertainty of _atom_sites_Cartn_transform.vec_3. ; _name.category_id atom_sites_Cartn_transform _name.object_id vec_3_su _name.linked_item_id '_atom_sites_Cartn_transform.vec_3' _units.code angstroms _import.get [{'file':templ_attr.cif 'save':general_su}] save_ save_atom_sites_cartn_transform.vector _definition.id '_atom_sites_Cartn_transform.vector' _definition.update 2021-07-07 _description.text ; The 3x1 translation is used with _atom_sites_Cartn_transform.matrix used to transform fractional coordinates to Cartesian coordinates. The axial alignments of this transformation are described in _atom_sites_Cartn_transform.axes. ; _name.category_id atom_sites_Cartn_transform _name.object_id vector _type.purpose Measurand _type.source Derived _type.container Matrix _type.dimension '[3]' _type.contents Real _units.code angstroms _method.purpose Evaluation _method.expression ; With t as atom_sites_Cartn_transform _atom_sites_Cartn_transform.vector = [ t.vec_1, t.vec_2, t.vec_3 ] ; save_ save_atom_sites_cartn_transform.vector_su _definition.id '_atom_sites_Cartn_transform.vector_su' _definition.update 2023-07-01 _description.text ; Standard uncertainty of _atom_sites_Cartn_transform.vector. ; _name.category_id atom_sites_Cartn_transform _name.object_id vector_su _name.linked_item_id '_atom_sites_Cartn_transform.vector' _type.purpose SU _type.source Related _type.container Matrix _type.dimension '[3]' _type.contents Real _units.code angstroms save_ save_ATOM_SITES_FRACT_TRANSFORM _definition.id ATOM_SITES_FRACT_TRANSFORM _definition.scope Category _definition.class Set _definition.update 2021-03-03 _description.text ; The CATEGORY of data items used to describe the matrix elements used to transform Cartesian coordinates into fractional coordinates of all atom sites in a crystal structure. ; _name.category_id ATOM_SITES _name.object_id ATOM_SITES_FRACT_TRANSFORM save_ save_atom_sites_fract_transform.axes _definition.id '_atom_sites_fract_transform.axes' loop_ _alias.definition_id '_atom_sites_fract_transform_axes' '_atom_sites.fract_transform_axes' _definition.update 2012-12-11 _description.text ; Description of the relative alignment of the crystal cell axes to the Cartesian orthogonal axes as applied in the transformation matrix _atom_sites_fract_transform.matrix. ; _name.category_id atom_sites_fract_transform _name.object_id axes _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text _description_example.case 'a parallel to x; b in the plane of x & y' save_ save_atom_sites_fract_transform.mat_11 _definition.id '_atom_sites_fract_transform.mat_11' loop_ _alias.definition_id '_atom_sites_fract_tran_matrix_11' '_atom_sites.fract_transf_matrix[1][1]' _name.category_id atom_sites_fract_transform _name.object_id mat_11 _import.get [{'file':templ_attr.cif 'save':fract_matrix}] save_ save_atom_sites_fract_transform.mat_11_su _definition.id '_atom_sites_fract_transform.mat_11_su' _definition.update 2023-07-01 _description.text ; Standard uncertainty of _atom_sites_fract_transform.mat_11. ; _name.category_id atom_sites_fract_transform _name.object_id mat_11_su _name.linked_item_id '_atom_sites_fract_transform.mat_11' _units.code reciprocal_angstroms _import.get [{'file':templ_attr.cif 'save':general_su}] save_ save_atom_sites_fract_transform.mat_12 _definition.id '_atom_sites_fract_transform.mat_12' loop_ _alias.definition_id '_atom_sites_fract_tran_matrix_12' '_atom_sites.fract_transf_matrix[1][2]' _name.category_id atom_sites_fract_transform _name.object_id mat_12 _import.get [{'file':templ_attr.cif 'save':fract_matrix}] save_ save_atom_sites_fract_transform.mat_12_su _definition.id '_atom_sites_fract_transform.mat_12_su' _definition.update 2023-07-01 _description.text ; Standard uncertainty of _atom_sites_fract_transform.mat_12. ; _name.category_id atom_sites_fract_transform _name.object_id mat_12_su _name.linked_item_id '_atom_sites_fract_transform.mat_12' _units.code reciprocal_angstroms _import.get [{'file':templ_attr.cif 'save':general_su}] save_ save_atom_sites_fract_transform.mat_13 _definition.id '_atom_sites_fract_transform.mat_13' loop_ _alias.definition_id '_atom_sites_fract_tran_matrix_13' '_atom_sites.fract_transf_matrix[1][3]' _name.category_id atom_sites_fract_transform _name.object_id mat_13 _import.get [{'file':templ_attr.cif 'save':fract_matrix}] save_ save_atom_sites_fract_transform.mat_13_su _definition.id '_atom_sites_fract_transform.mat_13_su' _definition.update 2023-07-01 _description.text ; Standard uncertainty of _atom_sites_fract_transform.mat_13. ; _name.category_id atom_sites_fract_transform _name.object_id mat_13_su _name.linked_item_id '_atom_sites_fract_transform.mat_13' _units.code reciprocal_angstroms _import.get [{'file':templ_attr.cif 'save':general_su}] save_ save_atom_sites_fract_transform.mat_21 _definition.id '_atom_sites_fract_transform.mat_21' loop_ _alias.definition_id '_atom_sites_fract_tran_matrix_21' '_atom_sites.fract_transf_matrix[2][1]' _name.category_id atom_sites_fract_transform _name.object_id mat_21 _import.get [{'file':templ_attr.cif 'save':fract_matrix}] save_ save_atom_sites_fract_transform.mat_21_su _definition.id '_atom_sites_fract_transform.mat_21_su' _definition.update 2023-07-01 _description.text ; Standard uncertainty of _atom_sites_fract_transform.mat_21. ; _name.category_id atom_sites_fract_transform _name.object_id mat_21_su _name.linked_item_id '_atom_sites_fract_transform.mat_21' _units.code reciprocal_angstroms _import.get [{'file':templ_attr.cif 'save':general_su}] save_ save_atom_sites_fract_transform.mat_22 _definition.id '_atom_sites_fract_transform.mat_22' loop_ _alias.definition_id '_atom_sites_fract_tran_matrix_22' '_atom_sites.fract_transf_matrix[2][2]' _name.category_id atom_sites_fract_transform _name.object_id mat_22 _import.get [{'file':templ_attr.cif 'save':fract_matrix}] save_ save_atom_sites_fract_transform.mat_22_su _definition.id '_atom_sites_fract_transform.mat_22_su' _definition.update 2023-07-01 _description.text ; Standard uncertainty of _atom_sites_fract_transform.mat_22. ; _name.category_id atom_sites_fract_transform _name.object_id mat_22_su _name.linked_item_id '_atom_sites_fract_transform.mat_22' _units.code reciprocal_angstroms _import.get [{'file':templ_attr.cif 'save':general_su}] save_ save_atom_sites_fract_transform.mat_23 _definition.id '_atom_sites_fract_transform.mat_23' loop_ _alias.definition_id '_atom_sites_fract_tran_matrix_23' '_atom_sites.fract_transf_matrix[2][3]' _name.category_id atom_sites_fract_transform _name.object_id mat_23 _import.get [{'file':templ_attr.cif 'save':fract_matrix}] save_ save_atom_sites_fract_transform.mat_23_su _definition.id '_atom_sites_fract_transform.mat_23_su' _definition.update 2023-07-01 _description.text ; Standard uncertainty of _atom_sites_fract_transform.mat_23. ; _name.category_id atom_sites_fract_transform _name.object_id mat_23_su _name.linked_item_id '_atom_sites_fract_transform.mat_23' _units.code reciprocal_angstroms _import.get [{'file':templ_attr.cif 'save':general_su}] save_ save_atom_sites_fract_transform.mat_31 _definition.id '_atom_sites_fract_transform.mat_31' loop_ _alias.definition_id '_atom_sites_fract_tran_matrix_31' '_atom_sites.fract_transf_matrix[3][1]' _name.category_id atom_sites_fract_transform _name.object_id mat_31 _import.get [{'file':templ_attr.cif 'save':fract_matrix}] save_ save_atom_sites_fract_transform.mat_31_su _definition.id '_atom_sites_fract_transform.mat_31_su' _definition.update 2023-07-01 _description.text ; Standard uncertainty of _atom_sites_fract_transform.mat_31. ; _name.category_id atom_sites_fract_transform _name.object_id mat_31_su _name.linked_item_id '_atom_sites_fract_transform.mat_31' _units.code reciprocal_angstroms _import.get [{'file':templ_attr.cif 'save':general_su}] save_ save_atom_sites_fract_transform.mat_32 _definition.id '_atom_sites_fract_transform.mat_32' loop_ _alias.definition_id '_atom_sites_fract_tran_matrix_32' '_atom_sites.fract_transf_matrix[3][2]' _name.category_id atom_sites_fract_transform _name.object_id mat_32 _import.get [{'file':templ_attr.cif 'save':fract_matrix}] save_ save_atom_sites_fract_transform.mat_32_su _definition.id '_atom_sites_fract_transform.mat_32_su' _definition.update 2023-07-01 _description.text ; Standard uncertainty of _atom_sites_fract_transform.mat_32. ; _name.category_id atom_sites_fract_transform _name.object_id mat_32_su _name.linked_item_id '_atom_sites_fract_transform.mat_32' _units.code reciprocal_angstroms _import.get [{'file':templ_attr.cif 'save':general_su}] save_ save_atom_sites_fract_transform.mat_33 _definition.id '_atom_sites_fract_transform.mat_33' loop_ _alias.definition_id '_atom_sites_fract_tran_matrix_33' '_atom_sites.fract_transf_matrix[3][3]' _name.category_id atom_sites_fract_transform _name.object_id mat_33 _import.get [{'file':templ_attr.cif 'save':fract_matrix}] save_ save_atom_sites_fract_transform.mat_33_su _definition.id '_atom_sites_fract_transform.mat_33_su' _definition.update 2023-07-01 _description.text ; Standard uncertainty of _atom_sites_fract_transform.mat_33. ; _name.category_id atom_sites_fract_transform _name.object_id mat_33_su _name.linked_item_id '_atom_sites_fract_transform.mat_33' _units.code reciprocal_angstroms _import.get [{'file':templ_attr.cif 'save':general_su}] save_ save_atom_sites_fract_transform.matrix _definition.id '_atom_sites_fract_transform.matrix' _definition.update 2021-07-21 _description.text ; Matrix used to transform Cartesian coordinates in the ATOM_SITE category to fractional coordinates. The axial alignments of this transformation are described in _atom_sites_fract_transform.axes. The 3 x 1 translation is defined in _atom_sites_fract_transform.vector. x' |11 12 13| x | 1 | ( y' )fractional = mat |21 22 23| * ( y ) Cartesian + vec| 2 | z' |31 32 33| z | 3 | The default transformation matrix uses Rollet's axial assignments with cell vectors a,b,c aligned with orthogonal axes X,Y,Z so that c||Z and b in plane YZ. ; _name.category_id atom_sites_fract_transform _name.object_id matrix _type.purpose Measurand _type.source Derived _type.container Matrix _type.dimension '[3,3]' _type.contents Real _units.code reciprocal_angstroms _method.purpose Evaluation _method.expression ; With a as atom_sites_fract_transform _atom_sites_fract_transform.matrix = [[a.mat_11, a.mat_12, a.mat_13], [a.mat_21, a.mat_22, a.mat_23], [a.mat_31, a.mat_32, a.mat_33]] ; save_ save_atom_sites_fract_transform.matrix_su _definition.id '_atom_sites_fract_transform.matrix_su' _definition.update 2023-07-01 _description.text ; Standard uncertainty of _atom_sites_fract_transform.matrix. ; _name.category_id atom_sites_fract_transform _name.object_id matrix_su _name.linked_item_id '_atom_sites_fract_transform.matrix' _type.purpose SU _type.source Related _type.container Matrix _type.dimension '[3,3]' _type.contents Real _units.code reciprocal_angstroms save_ save_atom_sites_fract_transform.vec_1 _definition.id '_atom_sites_fract_transform.vec_1' loop_ _alias.definition_id '_atom_sites_fract_tran_vector_1' '_atom_sites.fract_transf_vector[1]' _name.category_id atom_sites_fract_transform _name.object_id vec_1 _import.get [{'file':templ_attr.cif 'save':fract_vector}] save_ save_atom_sites_fract_transform.vec_1_su _definition.id '_atom_sites_fract_transform.vec_1_su' _definition.update 2023-07-01 _description.text ; Standard uncertainty of _atom_sites_fract_transform.vec_1. ; _name.category_id atom_sites_fract_transform _name.object_id vec_1_su _name.linked_item_id '_atom_sites_fract_transform.vec_1' _units.code none _import.get [{'file':templ_attr.cif 'save':general_su}] save_ save_atom_sites_fract_transform.vec_2 _definition.id '_atom_sites_fract_transform.vec_2' loop_ _alias.definition_id '_atom_sites_fract_tran_vector_2' '_atom_sites.fract_transf_vector[2]' _name.category_id atom_sites_fract_transform _name.object_id vec_2 _import.get [{'file':templ_attr.cif 'save':fract_vector}] save_ save_atom_sites_fract_transform.vec_2_su _definition.id '_atom_sites_fract_transform.vec_2_su' _definition.update 2023-07-01 _description.text ; Standard uncertainty of _atom_sites_fract_transform.vec_2. ; _name.category_id atom_sites_fract_transform _name.object_id vec_2_su _name.linked_item_id '_atom_sites_fract_transform.vec_2' _units.code none _import.get [{'file':templ_attr.cif 'save':general_su}] save_ save_atom_sites_fract_transform.vec_3 _definition.id '_atom_sites_fract_transform.vec_3' loop_ _alias.definition_id '_atom_sites_fract_tran_vector_3' '_atom_sites.fract_transf_vector[3]' _name.category_id atom_sites_fract_transform _name.object_id vec_3 _import.get [{'file':templ_attr.cif 'save':fract_vector}] save_ save_atom_sites_fract_transform.vec_3_su _definition.id '_atom_sites_fract_transform.vec_3_su' _definition.update 2023-07-01 _description.text ; Standard uncertainty of _atom_sites_fract_transform.vec_3. ; _name.category_id atom_sites_fract_transform _name.object_id vec_3_su _name.linked_item_id '_atom_sites_fract_transform.vec_3' _units.code none _import.get [{'file':templ_attr.cif 'save':general_su}] save_ save_atom_sites_fract_transform.vector _definition.id '_atom_sites_fract_transform.vector' _definition.update 2021-03-01 _description.text ; The 3x1 translation is used with _atom_sites_fract_transform.matrix used to transform Cartesian coordinates to fractional coordinates. The axial alignments of this transformation are described in _atom_sites_fract_transform.axes. ; _name.category_id atom_sites_fract_transform _name.object_id vector _type.purpose Measurand _type.source Derived _type.container Matrix _type.dimension '[3]' _type.contents Real _units.code none _method.purpose Evaluation _method.expression ; With t as atom_sites_fract_transform _atom_sites_fract_transform.vector = [ t.vec_1, t.vec_2, t.vec_3 ] ; save_ save_atom_sites_fract_transform.vector_su _definition.id '_atom_sites_fract_transform.vector_su' _definition.update 2023-07-01 _description.text ; Standard uncertainty of _atom_sites_fract_transform.vector. ; _name.category_id atom_sites_fract_transform _name.object_id vector_su _name.linked_item_id '_atom_sites_fract_transform.vector' _type.purpose SU _type.source Related _type.container Matrix _type.dimension '[3]' _type.contents Real _units.code none save_ save_ATOM_TYPE _definition.id ATOM_TYPE _definition.scope Category _definition.class Loop _definition.update 2023-07-13 _description.text ; The CATEGORY of data items used to describe atomic type information used in crystallographic structure studies. ; _name.category_id ATOM _name.object_id ATOM_TYPE _category_key.name '_atom_type.symbol' _method.purpose Evaluation _method.expression ; typelist = List() Loop a as atom_site { type = a.type_symbol If( type not in typelist ) typelist ++= type } For type in typelist { atom_type(.symbol = type, .number_in_cell = '?' ) } ; save_ save_atom_type.analytical_mass_percent _definition.id '_atom_type.analytical_mass_percent' loop_ _alias.definition_id '_atom_type_analytical_mass_%' '_atom_type.analytical_mass_%' _definition.update 2013-04-11 _description.text ; Mass percentage of this atom type derived from chemical analysis. ; _name.category_id atom_type _name.object_id analytical_mass_percent _type.purpose Measurand _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0:100.0 _units.code none save_ save_atom_type.analytical_mass_percent_su _definition.id '_atom_type.analytical_mass_percent_su' _definition.update 2023-07-01 _description.text ; Standard uncertainty of _atom_type.analytical_mass_percent. ; _name.category_id atom_type _name.object_id analytical_mass_percent_su _name.linked_item_id '_atom_type.analytical_mass_percent' _units.code none _import.get [{'file':templ_attr.cif 'save':general_su}] save_ save_atom_type.atomic_mass _definition.id '_atom_type.atomic_mass' _definition.update 2012-11-20 _description.text ; Mass of this atom type. ; _name.category_id atom_type _name.object_id atomic_mass _type.purpose Number _type.source Assigned _type.container Single _type.contents Real _enumeration.def_index_id '_atom_type.symbol' _import.get [{'file':templ_enum.cif 'save':atomic_mass}] save_ save_atom_type.atomic_number _definition.id '_atom_type.atomic_number' _definition.update 2023-06-01 _description.text ; Atomic number of this atom type. ; _name.category_id atom_type _name.object_id atomic_number _type.purpose Number _type.source Assigned _type.container Single _type.contents Integer _enumeration.range 1: _enumeration.def_index_id '_atom_type.element_symbol' _import.get [{'file':templ_enum.cif 'save':atomic_number}] save_ save_atom_type.description _definition.id '_atom_type.description' _alias.definition_id '_atom_type_description' _definition.update 2023-01-13 _description.text ; A description of the atom(s) designated by this atom type. In most cases this will be the element name and oxidation state of a single atom species. For disordered or nonstoichiometric structures it will describe a combination of atom species. ; _name.category_id atom_type _name.object_id description _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text loop_ _description_example.case deuterium 0.34Fe+0.66Ni save_ save_atom_type.display_colour _definition.id '_atom_type.display_colour' _definition.update 2023-02-06 _description.text ; The display colour assigned to this atom type. Note that the possible colours are enumerated in the DISPLAY_COLOUR list category of items. ; _name.category_id atom_type _name.object_id display_colour _type.purpose State _type.source Assigned _type.container Single _type.contents Word _enumeration.def_index_id '_atom_type.symbol' _import.get [ {'file':templ_enum.cif 'save':colour_rgb} {'file':templ_enum.cif 'save':colour_hue} ] save_ save_atom_type.electron_count _definition.id '_atom_type.electron_count' _definition.update 2021-03-01 _description.text ; Number of electrons in this atom type. ; _name.category_id atom_type _name.object_id electron_count _type.purpose Number _type.source Assigned _type.container Single _type.contents Integer _enumeration.range 1: _enumeration.def_index_id '_atom_type.symbol' _import.get [{'file':templ_enum.cif 'save':electron_count}] save_ save_atom_type.element_symbol _definition.id '_atom_type.element_symbol' _definition.update 2021-10-27 _description.text ; Element symbol for of this atom type. The default value is extracted from the ion-to-element enumeration_default list using the index value of _atom_type.symbol. ; _name.category_id atom_type _name.object_id element_symbol _type.purpose State _type.source Assigned _type.container Single _type.contents Word _enumeration.def_index_id '_atom_type.symbol' _import.get [ {'file':templ_enum.cif 'save':element_symbol} {'file':templ_enum.cif 'save':ion_to_element} ] save_ save_atom_type.key _definition.id '_atom_type.key' _definition.update 2021-10-27 _description.text ; Value is a unique key to a set of ATOM_TYPE items in a looped list. ; _name.category_id atom_type _name.object_id key _type.purpose Key _type.source Related _type.container Single _type.contents Word _method.purpose Evaluation _method.expression ; _atom_type.key = _atom_type.symbol ; save_ save_atom_type.mass_number _definition.id '_atom_type.mass_number' _definition.update 2023-05-22 _description.text ; Mass number of this atom type. Used to denote a specific isotope. Special value '.' indicates that the element is present in natural isotopic abundance. ; _name.category_id atom_type _name.object_id mass_number _type.purpose Number _type.source Assigned _type.container Single _type.contents Integer _enumeration.range 1: _units.code none save_ save_atom_type.number_in_cell _definition.id '_atom_type.number_in_cell' _alias.definition_id '_atom_type_number_in_cell' _definition.update 2013-01-28 _description.text ; Total number of atoms of this atom type in the unit cell. ; _name.category_id atom_type _name.object_id number_in_cell _type.purpose Number _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0: _units.code none _method.purpose Evaluation _method.expression ; With t as atom_type cnt = 0. Loop a as atom_site { if ( a.type_symbol == t.symbol ) { cnt += a.occupancy * a.site_symmetry_multiplicity } } _atom_type.number_in_cell = cnt ; save_ save_atom_type.oxidation_number _definition.id '_atom_type.oxidation_number' _alias.definition_id '_atom_type_oxidation_number' _definition.update 2021-03-01 _description.text ; Formal oxidation state of this atom type in the structure. ; _name.category_id atom_type _name.object_id oxidation_number _type.purpose Number _type.source Assigned _type.container Single _type.contents Integer _enumeration.range -8:8 _units.code none save_ save_atom_type.radius_bond _definition.id '_atom_type.radius_bond' _alias.definition_id '_atom_type_radius_bond' _definition.update 2012-11-20 _description.text ; The effective intra-molecular bonding radius of this atom type. ; _name.category_id atom_type _name.object_id radius_bond _type.purpose Number _type.source Assigned _type.container Single _type.contents Real _enumeration.range 0.0:5.0 _enumeration.def_index_id '_atom_type.symbol' _import.get [{'file':templ_enum.cif 'save':radius_bond}] save_ save_atom_type.radius_contact _definition.id '_atom_type.radius_contact' _alias.definition_id '_atom_type_radius_contact' _definition.update 2012-11-20 _description.text ; The effective inter-molecular bonding radius of this atom type. ; _name.category_id atom_type _name.object_id radius_contact _type.purpose Number _type.source Assigned _type.container Single _type.contents Real _enumeration.range 0.0:5.0 _units.code angstroms _method.purpose Definition _method.expression ; _enumeration.default = _atom_type.radius_bond + 1.25 ; save_ save_atom_type.symbol _definition.id '_atom_type.symbol' _alias.definition_id '_atom_type_symbol' _definition.update 2021-10-27 _description.text ; The identity of the atom specie(s) representing this atom type. Normally this code is the element symbol followed by the charge if there is one. The symbol may be composed of any character except an underline or a blank, with the proviso that digits designate an oxidation state and must be followed by a + or - character. ; _name.category_id atom_type _name.object_id symbol _type.purpose Encode _type.source Assigned _type.container Single _type.contents Word loop_ _description_example.case Mg Cu2+ dummy FeNi save_ save_ATOM_TYPE_SCAT _definition.id ATOM_TYPE_SCAT _definition.scope Category _definition.class Loop _definition.update 2021-06-29 _description.text ; The CATEGORY of data items used to describe atomic scattering information used in crystallographic structure studies. ; _name.category_id ATOM_TYPE _name.object_id ATOM_TYPE_SCAT _category_key.name '_atom_type_scat.symbol' save_ save_atom_type_scat.cromer_mann_a1 _definition.id '_atom_type_scat.Cromer_Mann_a1' loop_ _alias.definition_id '_atom_type_scat_Cromer_Mann_a1' '_atom_type.scat_Cromer_Mann_a1' _name.category_id atom_type_scat _name.object_id Cromer_Mann_a1 _import.get [ {'file':templ_attr.cif 'save':cromer_mann_coeff} {'file':templ_enum.cif 'save':cromer_mann_a1} ] save_ save_atom_type_scat.cromer_mann_a2 _definition.id '_atom_type_scat.Cromer_Mann_a2' loop_ _alias.definition_id '_atom_type_scat_Cromer_Mann_a2' '_atom_type.scat_Cromer_Mann_a2' _name.category_id atom_type_scat _name.object_id Cromer_Mann_a2 _import.get [ {'file':templ_attr.cif 'save':cromer_mann_coeff} {'file':templ_enum.cif 'save':cromer_mann_a2} ] save_ save_atom_type_scat.cromer_mann_a3 _definition.id '_atom_type_scat.Cromer_Mann_a3' loop_ _alias.definition_id '_atom_type_scat_Cromer_Mann_a3' '_atom_type.scat_Cromer_Mann_a3' _name.category_id atom_type_scat _name.object_id Cromer_Mann_a3 _import.get [ {'file':templ_attr.cif 'save':cromer_mann_coeff} {'file':templ_enum.cif 'save':cromer_mann_a3} ] save_ save_atom_type_scat.cromer_mann_a4 _definition.id '_atom_type_scat.Cromer_Mann_a4' loop_ _alias.definition_id '_atom_type_scat_Cromer_Mann_a4' '_atom_type.scat_Cromer_Mann_a4' _name.category_id atom_type_scat _name.object_id Cromer_Mann_a4 _import.get [ {'file':templ_attr.cif 'save':cromer_mann_coeff} {'file':templ_enum.cif 'save':cromer_mann_a4} ] save_ save_atom_type_scat.cromer_mann_b1 _definition.id '_atom_type_scat.Cromer_Mann_b1' loop_ _alias.definition_id '_atom_type_scat_Cromer_Mann_b1' '_atom_type.scat_Cromer_Mann_b1' _name.category_id atom_type_scat _name.object_id Cromer_Mann_b1 _import.get [ {'file':templ_attr.cif 'save':cromer_mann_coeff} {'file':templ_enum.cif 'save':cromer_mann_b1} ] save_ save_atom_type_scat.cromer_mann_b2 _definition.id '_atom_type_scat.Cromer_Mann_b2' loop_ _alias.definition_id '_atom_type_scat_Cromer_Mann_b2' '_atom_type.scat_Cromer_Mann_b2' _name.category_id atom_type_scat _name.object_id Cromer_Mann_b2 _import.get [ {'file':templ_attr.cif 'save':cromer_mann_coeff} {'file':templ_enum.cif 'save':cromer_mann_b2} ] save_ save_atom_type_scat.cromer_mann_b3 _definition.id '_atom_type_scat.Cromer_Mann_b3' loop_ _alias.definition_id '_atom_type_scat_Cromer_Mann_b3' '_atom_type.scat_Cromer_Mann_b3' _name.category_id atom_type_scat _name.object_id Cromer_Mann_b3 _import.get [ {'file':templ_attr.cif 'save':cromer_mann_coeff} {'file':templ_enum.cif 'save':cromer_mann_b3} ] save_ save_atom_type_scat.cromer_mann_b4 _definition.id '_atom_type_scat.Cromer_Mann_b4' loop_ _alias.definition_id '_atom_type_scat_Cromer_Mann_b4' '_atom_type.scat_Cromer_Mann_b4' _name.category_id atom_type_scat _name.object_id Cromer_Mann_b4 _import.get [ {'file':templ_attr.cif 'save':cromer_mann_coeff} {'file':templ_enum.cif 'save':cromer_mann_b4} ] save_ save_atom_type_scat.cromer_mann_c _definition.id '_atom_type_scat.Cromer_Mann_c' loop_ _alias.definition_id '_atom_type_scat_Cromer_Mann_c' '_atom_type.scat_Cromer_Mann_c' _name.category_id atom_type_scat _name.object_id Cromer_Mann_c _import.get [ {'file':templ_attr.cif 'save':cromer_mann_coeff} {'file':templ_enum.cif 'save':cromer_mann_c} ] save_ save_atom_type_scat.cromer_mann_coeffs _definition.id '_atom_type_scat.Cromer_Mann_coeffs' _definition.update 2023-06-16 _description.text ; The set of Cromer-Mann coefficients for generating X-ray scattering factors. [ c, a1, b1, a2, b2, a3, b3, a4, b4 ] Ref: International Tables for Crystallography, Vol. C (1991) Table 6.1.1.4 ; _name.category_id atom_type_scat _name.object_id Cromer_Mann_coeffs _type.purpose Number _type.source Derived _type.container List _type.dimension '[9]' _type.contents Real _units.code unspecified _method.purpose Evaluation _method.expression ; With t as atom_type_scat _atom_type_scat.Cromer_Mann_coeffs = [ t.Cromer_Mann_c, t.Cromer_Mann_a1, t.Cromer_Mann_b1, t.Cromer_Mann_a2, t.Cromer_Mann_b2, t.Cromer_Mann_a3, t.Cromer_Mann_b3, t.Cromer_Mann_a4, t.Cromer_Mann_b4 ] ; save_ save_atom_type_scat.dispersion _definition.id '_atom_type_scat.dispersion' _definition.update 2013-04-28 _description.text ; The anomalous dispersion scattering factor in its complex form for this atom type and radiation by _diffrn_radiation_wavelength.value ; _name.category_id atom_type_scat _name.object_id dispersion _type.purpose Number _type.source Derived _type.container Single _type.contents Complex _units.code none _method.purpose Evaluation _method.expression ; With s as atom_type_scat d = Complex( s.dispersion_real, s.dispersion_imag ) if(_reflns.apply_dispersion_to_Fcalc == 'no') d = 0. _atom_type_scat.dispersion = d ; save_ save_atom_type_scat.dispersion_imag _definition.id '_atom_type_scat.dispersion_imag' loop_ _alias.definition_id '_atom_type_scat_dispersion_imag' '_atom_type.scat_dispersion_imag' _definition.update 2021-09-24 _description.text ; The imaginary component of the anomalous dispersion scattering factors for this atom type and radiation by _diffrn_radiation_wavelength.value ; _name.category_id atom_type_scat _name.object_id dispersion_imag _type.purpose Number _type.source Derived _type.container Single _type.contents Real _units.code none _method.purpose Evaluation _method.expression ; With q as atom_type_scat If ( _diffrn_radiation.type[0:2] == 'Cu' ) a = q.dispersion_imag_Cu If ( _diffrn_radiation.type[0:2] == 'Mo' ) a = q.dispersion_imag_Mo _atom_type_scat.dispersion_imag = a ; save_ save_atom_type_scat.dispersion_imag_cu _definition.id '_atom_type_scat.dispersion_imag_Cu' _definition.update 2023-06-01 _description.text ; The imaginary component of the anomalous dispersion scattering factors for this atom type and Cu Kα radiation. ; _name.category_id atom_type_scat _name.object_id dispersion_imag_Cu _type.purpose Number _type.source Assigned _type.container Single _type.contents Real _enumeration.def_index_id '_atom_type.element_symbol' _import.get [{'file':templ_enum.cif 'save':dispersion_imag_cu}] save_ save_atom_type_scat.dispersion_imag_mo _definition.id '_atom_type_scat.dispersion_imag_Mo' _definition.update 2023-06-01 _description.text ; The imaginary component of the anomalous dispersion scattering factors for this atom type and Mo Kα radiation. ; _name.category_id atom_type_scat _name.object_id dispersion_imag_Mo _type.purpose Number _type.source Assigned _type.container Single _type.contents Real _enumeration.def_index_id '_atom_type.element_symbol' _import.get [{'file':templ_enum.cif 'save':dispersion_imag_mo}] save_ save_atom_type_scat.dispersion_real _definition.id '_atom_type_scat.dispersion_real' loop_ _alias.definition_id '_atom_type_scat_dispersion_real' '_atom_type.scat_dispersion_real' _definition.update 2012-11-20 _description.text ; The real component of the anomalous dispersion scattering factors for this atom type and radiation by _diffrn_radiation_wavelength.value ; _name.category_id atom_type_scat _name.object_id dispersion_real _type.purpose Number _type.source Derived _type.container Single _type.contents Real _units.code none _method.purpose Evaluation _method.expression ; With q as atom_type_scat If ( _diffrn_radiation.type[0:2] == 'Cu' ) a = q.dispersion_real_Cu If ( _diffrn_radiation.type[0:2] == 'Mo' ) a = q.dispersion_real_Mo _atom_type_scat.dispersion_real = a ; save_ save_atom_type_scat.dispersion_real_cu _definition.id '_atom_type_scat.dispersion_real_Cu' _definition.update 2023-06-01 _description.text ; The real component of the anomalous dispersion scattering factors for this atom type and Cu Kα radiation. ; _name.category_id atom_type_scat _name.object_id dispersion_real_Cu _type.purpose Number _type.source Assigned _type.container Single _type.contents Real _enumeration.def_index_id '_atom_type.element_symbol' _import.get [{'file':templ_enum.cif 'save':dispersion_real_cu}] save_ save_atom_type_scat.dispersion_real_mo _definition.id '_atom_type_scat.dispersion_real_Mo' _definition.update 2023-06-01 _description.text ; The real component of the anomalous dispersion scattering factors for this atom type and Mo Kα radiation. ; _name.category_id atom_type_scat _name.object_id dispersion_real_Mo _type.purpose Number _type.source Assigned _type.container Single _type.contents Real _enumeration.def_index_id '_atom_type.element_symbol' _import.get [{'file':templ_enum.cif 'save':dispersion_real_mo}] save_ save_atom_type_scat.dispersion_source _definition.id '_atom_type_scat.dispersion_source' loop_ _alias.definition_id '_atom_type_scat_dispersion_source' '_atom_type.scat_dispersion_source' _definition.update 2012-11-20 _description.text ; Reference to source of real and imaginary dispersion corrections for scattering factors used for this atom type. ; _name.category_id atom_type_scat _name.object_id dispersion_source _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text _description_example.case 'International Tables Vol. IV Table 2.3.1' save_ save_atom_type_scat.exponential_polynomial_coefs _definition.id '_atom_type_scat.exponential_polynomial_coefs' _definition.update 2023-06-16 _description.text ; The set of polynomial coefficients for generating X-ray scattering factors: [ a_0, a_1, ... , a_N ]. f(s; Z) = exp(Sum(a~i~ * s^i^), i=0:N) where s = sin(θ)/λ and θ is the diffraction angle and λ is the wavelength of the incident radiation in angstroms. ; _name.category_id atom_type_scat _name.object_id exponential_polynomial_coefs _type.purpose Measurand _type.source Derived _type.container List _type.dimension '[]' _type.contents Real _units.code unspecified save_ save_atom_type_scat.exponential_polynomial_coefs_su _definition.id '_atom_type_scat.exponential_polynomial_coefs_su' _definition.update 2023-07-01 _description.text ; Standard uncertainty of _atom_type_scat.exponential_polynomial_coefs. ; _name.category_id atom_type_scat _name.object_id exponential_polynomial_coefs_su _name.linked_item_id '_atom_type_scat.exponential_polynomial_coefs' _type.purpose SU _type.source Related _type.container List _type.dimension '[]' _type.contents Real _units.code unspecified save_ save_atom_type_scat.exponential_polynomial_lower_limit _definition.id '_atom_type_scat.exponential_polynomial_lower_limit' _definition.update 2023-04-09 _description.text ; The inclusive lower limit of s for which the corresponding exponential polynomial coefficients are valid. See _atom_type_scat.exponential_polynomial_coefs. ; _name.category_id atom_type_scat _name.object_id exponential_polynomial_lower_limit _type.purpose Number _type.source Derived _type.container Single _type.contents Real _units.code reciprocal_angstroms save_ save_atom_type_scat.exponential_polynomial_upper_limit _definition.id '_atom_type_scat.exponential_polynomial_upper_limit' _definition.update 2023-04-09 _description.text ; The exclusive upper limit of s for which the corresponding exponential polynomial coefficients are valid. See _atom_type_scat.exponential_polynomial_coefs. ; _name.category_id atom_type_scat _name.object_id exponential_polynomial_upper_limit _type.purpose Number _type.source Derived _type.container Single _type.contents Real _units.code reciprocal_angstroms save_ save_atom_type_scat.gaussian_coefs _definition.id '_atom_type_scat.Gaussian_coefs' _definition.update 2023-06-16 _description.text ; The set of Gaussian coefficients for generating X-ray scattering factors: [ c, a_1, b_1, a_2, b_2, ... , a_N, b_N ]. f(s; Z) = c + Sum(a~i~ * exp(-b~i~ * s^2^), i=1:N) where s = sin(θ)/λ and θ is the diffraction angle and λ is the wavelength of the incident radiation in angstroms. ; _name.category_id atom_type_scat _name.object_id Gaussian_coefs _type.purpose Measurand _type.source Derived _type.container List _type.dimension '[]' _type.contents Real _units.code unspecified save_ save_atom_type_scat.gaussian_coefs_su _definition.id '_atom_type_scat.Gaussian_coefs_su' _definition.update 2023-07-01 _description.text ; Standard uncertainty of _atom_type_scat.Gaussian_coefs. ; _name.category_id atom_type_scat _name.object_id Gaussian_coefs_su _name.linked_item_id '_atom_type_scat.Gaussian_coefs' _type.purpose SU _type.source Related _type.container List _type.dimension '[]' _type.contents Real _units.code unspecified save_ save_atom_type_scat.gaussian_lower_limit _definition.id '_atom_type_scat.Gaussian_lower_limit' _definition.update 2023-04-09 _description.text ; The inclusive lower limit of s for which the corresponding Gaussian coefficients are valid. See _atom_type_scat.Gaussian_coefs. ; _name.category_id atom_type_scat _name.object_id Gaussian_lower_limit _type.purpose Number _type.source Derived _type.container Single _type.contents Real _units.code reciprocal_angstroms save_ save_atom_type_scat.gaussian_upper_limit _definition.id '_atom_type_scat.Gaussian_upper_limit' _definition.update 2023-04-09 _description.text ; The exclusive upper limit of s for which the corresponding Gaussian coefficients are valid. See _atom_type_scat.Gaussian_coefs. ; _name.category_id atom_type_scat _name.object_id Gaussian_upper_limit _type.purpose Number _type.source Derived _type.container Single _type.contents Real _units.code reciprocal_angstroms save_ save_atom_type_scat.hi_ang_fox_c0 _definition.id '_atom_type_scat.hi_ang_Fox_c0' _name.category_id atom_type_scat _name.object_id hi_ang_Fox_c0 _import.get [ {'file':templ_attr.cif 'save':hi_ang_fox_coeffs} {'file':templ_enum.cif 'save':hi_ang_fox_c0} ] save_ save_atom_type_scat.hi_ang_fox_c1 _definition.id '_atom_type_scat.hi_ang_Fox_c1' _name.category_id atom_type_scat _name.object_id hi_ang_Fox_c1 _import.get [ {'file':templ_attr.cif 'save':hi_ang_fox_coeffs} {'file':templ_enum.cif 'save':hi_ang_fox_c1} ] save_ save_atom_type_scat.hi_ang_fox_c2 _definition.id '_atom_type_scat.hi_ang_Fox_c2' _name.category_id atom_type_scat _name.object_id hi_ang_Fox_c2 _import.get [ {'file':templ_attr.cif 'save':hi_ang_fox_coeffs} {'file':templ_enum.cif 'save':hi_ang_fox_c2} ] save_ save_atom_type_scat.hi_ang_fox_c3 _definition.id '_atom_type_scat.hi_ang_Fox_c3' _name.category_id atom_type_scat _name.object_id hi_ang_Fox_c3 _import.get [ {'file':templ_attr.cif 'save':hi_ang_fox_coeffs} {'file':templ_enum.cif 'save':hi_ang_fox_c3} ] save_ save_atom_type_scat.hi_ang_fox_coeffs _definition.id '_atom_type_scat.hi_ang_Fox_coeffs' _definition.update 2023-06-16 _description.text ; The set of Fox et al. coefficients for generating high angle X-ray scattering factors. [ c0, c1, c2, c3 ] Ref: International Tables for Crystallography, Vol. C (1991) Table 6.1.1.5 ; _name.category_id atom_type_scat _name.object_id hi_ang_Fox_coeffs _type.purpose Number _type.source Derived _type.container List _type.dimension '[4]' _type.contents Real _units.code unspecified _method.purpose Evaluation _method.expression ; With t as atom_type_scat _atom_type_scat.hi_ang_Fox_coeffs = [t.hi_ang_Fox_c0,t.hi_ang_Fox_c1,t.hi_ang_Fox_c2,t.hi_ang_Fox_c3] ; save_ save_atom_type_scat.inv_mott_bethe_coefs _definition.id '_atom_type_scat.inv_Mott_Bethe_coefs' _definition.update 2023-06-16 _description.text ; The set of Gaussian coefficients for use in the inverse Mott-Bethe relationship for generating X-ray scattering factors: [ e, c_1, d_1, c_2, d_2, ... , c_N, d_N ]. f(s; Z) = Z - 8π * a~0~ * s^2^ * (e + Sum( c~i~ * exp(-d~i~ * s^2^), i=1:N)) where s = sin(θ)/λ, a~0~ is the Bohr radius, and Z is the atomic number. θ is the diffraction angle and λ is the wavelength of the incident radiation in angstroms. ; _name.category_id atom_type_scat _name.object_id inv_Mott_Bethe_coefs _type.purpose Measurand _type.source Derived _type.container List _type.dimension '[]' _type.contents Real _units.code unspecified save_ save_atom_type_scat.inv_mott_bethe_coefs_su _definition.id '_atom_type_scat.inv_Mott_Bethe_coefs_su' _definition.update 2023-07-01 _description.text ; Standard uncertainty of _atom_type_scat.inv_Mott_Bethe_coefs. ; _name.category_id atom_type_scat _name.object_id inv_Mott_Bethe_coefs_su _name.linked_item_id '_atom_type_scat.inv_Mott_Bethe_coefs' _type.purpose SU _type.source Related _type.container List _type.dimension '[]' _type.contents Real _units.code unspecified save_ save_atom_type_scat.inv_mott_bethe_lower_limit _definition.id '_atom_type_scat.inv_Mott_Bethe_lower_limit' _definition.update 2023-04-09 _description.text ; The inclusive lower limit of s for which the corresponding Gaussian coefficients are valid. See _atom_type_scat.inv_Mott_Bethe_coefs. ; _name.category_id atom_type_scat _name.object_id inv_Mott_Bethe_lower_limit _type.purpose Number _type.source Derived _type.container Single _type.contents Real _units.code reciprocal_angstroms save_ save_atom_type_scat.inv_mott_bethe_upper_limit _definition.id '_atom_type_scat.inv_Mott_Bethe_upper_limit' _definition.update 2023-04-09 _description.text ; The exclusive upper limit of s for which the corresponding Gaussian coefficients are valid. See _atom_type_scat.inv_Mott_Bethe_coefs. ; _name.category_id atom_type_scat _name.object_id inv_Mott_Bethe_upper_limit _type.purpose Number _type.source Derived _type.container Single _type.contents Real _units.code reciprocal_angstroms save_ save_atom_type_scat.length_neutron _definition.id '_atom_type_scat.length_neutron' loop_ _alias.definition_id '_atom_type_scat_length_neutron' '_atom_type.scat_length_neutron' _definition.update 2012-11-20 _description.text ; The bound coherent scattering length for the atom type at the isotopic composition used for the diffraction experiment. ; _name.category_id atom_type_scat _name.object_id length_neutron _type.purpose Number _type.source Assigned _type.container Single _type.contents Real _units.code femtometres save_ save_atom_type_scat.source _definition.id '_atom_type_scat.source' loop_ _alias.definition_id '_atom_type_scat_source' '_atom_type.scat_source' _definition.update 2012-11-20 _description.text ; Reference to source of scattering factors used for this atom type. ; _name.category_id atom_type_scat _name.object_id source _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text _description_example.case 'International Tables Vol. IV Table 2.4.6B' save_ save_atom_type_scat.symbol _definition.id '_atom_type_scat.symbol' _alias.definition_id '_atom_type_scat_symbol' _definition.update 2021-10-27 _description.text ; The identity of the atom specie(s) representing this atom type. See _atom_type.symbol for further details. ; _name.category_id atom_type_scat _name.object_id symbol _name.linked_item_id '_atom_type.symbol' _type.purpose Link _type.source Assigned _type.container Single _type.contents Word save_ save_atom_type_scat.versus_stol_list _definition.id '_atom_type_scat.versus_stol_list' loop_ _definition_replaced.id _definition_replaced.by 1 '_atom_scat_versus_stol.atom_type' 2 '_atom_scat_versus_stol.stol_value' 3 '_atom_scat_versus_stol.scat_value' loop_ _alias.definition_id '_atom_type_scat_versus_stol_list' '_atom_type.scat_versus_stol_list' _definition.update 2023-07-05 _description.text ; Deprecated. Data items from the ATOM_SCAT_VERSUS_STOL category should be used instead of this item. A table of scattering factors as a function of sin(θ)/λ (sin theta over lambda, stol). This table should be well-commented to indicate the items present. Regularly formatted lists are strongly recommended. ; _name.category_id atom_type_scat _name.object_id versus_stol_list _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text save_ save_REFINE _definition.id REFINE _definition.scope Category _definition.class Set _definition.update 2012-11-20 _description.text ; The CATEGORY of data items used to specify information about the refinement of the structural model. ; _name.category_id STRUCTURE _name.object_id REFINE save_ save_refine.special_details _definition.id '_refine.special_details' loop_ _alias.definition_id '_refine_special_details' '_refine.details' _definition.update 2012-11-20 _description.text ; Details of the refinement not specified by other data items. ; _name.category_id refine _name.object_id special_details _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text save_ save_REFINE_DIFF _definition.id REFINE_DIFF _definition.scope Category _definition.class Set _definition.update 2023-01-12 _description.text ; The CATEGORY of data items which specify the scattering density limits in a difference Fourier map after the structure has been refined. The RMS value is with respect to the arithmetic mean density, and is derived from summations over each grid point in the asymmetric unit of the cell. ; _name.category_id REFINE _name.object_id REFINE_DIFF save_ save_refine_diff.density_max _definition.id '_refine_diff.density_max' loop_ _alias.definition_id '_refine_diff_density_max' '_refine.diff_density_max' _definition.update 2023-01-12 _description.text ; Maximum density value in a difference Fourier map. ; _name.category_id refine_diff _name.object_id density_max _type.purpose Measurand _type.source Derived _type.container Single _type.contents Real _enumeration.range -100.0: _method.purpose Definition _method.expression ; # Default units. Applicable to x-ray, electron and gamma radiation. _units.code = "electrons_per_angstrom_cubed" If (_diffrn_radiation.probe == "neutron") _units.code = "femtometres_per_angstrom_cubed" ; save_ save_refine_diff.density_max_su _definition.id '_refine_diff.density_max_su' loop_ _alias.definition_id '_refine_diff_density_max_su' '_refine.diff_density_max_esd' _definition.update 2023-01-12 _description.text ; Standard uncertainty of _refine_diff.density_max. ; _name.category_id refine_diff _name.object_id density_max_su _name.linked_item_id '_refine_diff.density_max' _import.get [{'file':templ_attr.cif 'save':general_su}] _method.purpose Definition _method.expression ; # Default units. Applicable to x-ray, electron and gamma radiation. _units.code = "electrons_per_angstrom_cubed" If (_diffrn_radiation.probe == "neutron") _units.code = "femtometres_per_angstrom_cubed" ; save_ save_refine_diff.density_min _definition.id '_refine_diff.density_min' loop_ _alias.definition_id '_refine_diff_density_min' '_refine.diff_density_min' _definition.update 2023-01-12 _description.text ; Minimum density value in a difference Fourier map. ; _name.category_id refine_diff _name.object_id density_min _type.purpose Measurand _type.source Derived _type.container Single _type.contents Real _enumeration.range :100.0 _method.purpose Definition _method.expression ; # Default units. Applicable to x-ray, electron and gamma radiation. _units.code = "electrons_per_angstrom_cubed" If (_diffrn_radiation.probe == "neutron") _units.code = "femtometres_per_angstrom_cubed" ; save_ save_refine_diff.density_min_su _definition.id '_refine_diff.density_min_su' loop_ _alias.definition_id '_refine_diff_density_min_su' '_refine.diff_density_min_esd' _definition.update 2023-01-12 _description.text ; Standard uncertainty of _refine_diff.density_min. ; _name.category_id refine_diff _name.object_id density_min_su _name.linked_item_id '_refine_diff.density_min' _import.get [{'file':templ_attr.cif 'save':general_su}] _method.purpose Definition _method.expression ; # Default units. Applicable to x-ray, electron and gamma radiation. _units.code = "electrons_per_angstrom_cubed" If (_diffrn_radiation.probe == "neutron") _units.code = "femtometres_per_angstrom_cubed" ; save_ save_refine_diff.density_rms _definition.id '_refine_diff.density_RMS' loop_ _alias.definition_id '_refine_diff_density_RMS' '_refine.diff_density_RMS' _definition.update 2023-01-12 _description.text ; Root mean square density value in a difference Fourier map. This value is measured with respect to the arithmetic mean density and is derived from summations over each grid point in the asymmetric unit of the cell. This quantity is useful for assessing the significance of *_min and *_max values, and also for defining suitable contour levels. ; _name.category_id refine_diff _name.object_id density_RMS _type.purpose Measurand _type.source Derived _type.container Single _type.contents Real _enumeration.range -100.0:100.0 _method.purpose Definition _method.expression ; # Default units. Applicable to x-ray, electron and gamma radiation. _units.code = "electrons_per_angstrom_cubed" If (_diffrn_radiation.probe == "neutron") _units.code = "femtometres_per_angstrom_cubed" ; save_ save_refine_diff.density_rms_su _definition.id '_refine_diff.density_RMS_su' loop_ _alias.definition_id '_refine_diff_density_RMS_su' '_refine.diff_density_RMS_esd' _definition.update 2023-01-12 _description.text ; Standard uncertainty of _refine_diff.density_RMS. ; _name.category_id refine_diff _name.object_id density_RMS_su _name.linked_item_id '_refine_diff.density_RMS' _import.get [{'file':templ_attr.cif 'save':general_su}] _method.purpose Definition _method.expression ; # Default units. Applicable to x-ray, electron and gamma radiation. _units.code = "electrons_per_angstrom_cubed" If (_diffrn_radiation.probe == "neutron") _units.code = "femtometres_per_angstrom_cubed" ; save_ save_REFINE_LS _definition.id REFINE_LS _definition.scope Category _definition.class Set _definition.update 2012-11-20 _description.text ; The CATEGORY of data items used to specify information about the refinement of the structural model. ; _name.category_id REFINE _name.object_id REFINE_LS save_ save_refine_ls.abs_structure_details _definition.id '_refine_ls.abs_structure_details' loop_ _alias.definition_id '_refine_ls_abs_structure_details' '_refine.ls_abs_structure_details' _definition.update 2012-11-20 _description.text ; Details on the absolute structure and how it was determined. ; _name.category_id refine_ls _name.object_id abs_structure_details _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text save_ save_refine_ls.abs_structure_flack _definition.id '_refine_ls.abs_structure_Flack' loop_ _alias.definition_id '_refine_ls_abs_structure_Flack' '_refine.ls_abs_structure_Flack' _definition.update 2021-08-18 _description.text ; The measure of absolute structure as defined by Flack (1983). For centrosymmetric structures, the only permitted value, if the data item is present, is 'inapplicable', represented by '.' . For noncentrosymmetric structures, the value must lie in the 99.97% Gaussian confidence interval -3u =< x =< 1 + 3u and a standard uncertainty (e.s.d.) u must be supplied. The _enumeration.range of 0.0:1.0 is correctly interpreted as meaning (0.0 - 3u) =< x =< (1.0 + 3u). Ref: Flack, H. D. (1983). Acta Cryst. A39, 876-881. ; _name.category_id refine_ls _name.object_id abs_structure_Flack _type.purpose Measurand _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0:1.0 _units.code none save_ save_refine_ls.abs_structure_flack_su _definition.id '_refine_ls.abs_structure_Flack_su' loop_ _alias.definition_id '_refine_ls_abs_structure_Flack_su' '_refine.ls_abs_structure_Flack_esd' _definition.update 2021-03-03 _description.text ; Standard uncertainty of _refine_ls.abs_structure_Flack. ; _name.category_id refine_ls _name.object_id abs_structure_Flack_su _name.linked_item_id '_refine_ls.abs_structure_Flack' _units.code none _import.get [{'file':templ_attr.cif 'save':general_su}] save_ save_refine_ls.abs_structure_rogers _definition.id '_refine_ls.abs_structure_Rogers' loop_ _alias.definition_id '_refine_ls_abs_structure_Rogers' '_refine.ls_abs_structure_Rogers' _definition.update 2012-11-20 _description.text ; The measure of absolute structure as defined by Rogers (1981). The value must lie in the 99.97% Gaussian confidence interval -1 -3u =< η =< 1 + 3u and a standard uncertainty (e.s.d.) u must be supplied. The _enumeration.range of -1.0:1.0 is correctly interpreted as meaning (-1.0 - 3u) =< η =< (1.0 + 3u). Ref: Rogers, D. (1981). Acta Cryst. A37, 734-741. ; _name.category_id refine_ls _name.object_id abs_structure_Rogers _type.purpose Measurand _type.source Derived _type.container Single _type.contents Real _enumeration.range -1.0:1.0 _units.code none save_ save_refine_ls.abs_structure_rogers_su _definition.id '_refine_ls.abs_structure_Rogers_su' loop_ _alias.definition_id '_refine_ls_abs_structure_Rogers_su' '_refine.ls_abs_structure_Rogers_esd' _definition.update 2021-03-03 _description.text ; Standard uncertainty of _refine_ls.abs_structure_Rogers. ; _name.category_id refine_ls _name.object_id abs_structure_Rogers_su _name.linked_item_id '_refine_ls.abs_structure_Rogers' _units.code none _import.get [{'file':templ_attr.cif 'save':general_su}] save_ save_refine_ls.d_res_high _definition.id '_refine_ls.d_res_high' loop_ _alias.definition_id '_refine_ls_d_res_high' '_refine.ls_d_res_high' _definition.update 2021-03-03 _description.text ; Highest resolution for the reflections used in refinement. This corresponds to the smallest interplanar d value. ; _name.category_id refine_ls _name.object_id d_res_high _type.purpose Number _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0: _units.code angstroms save_ save_refine_ls.d_res_low _definition.id '_refine_ls.d_res_low' loop_ _alias.definition_id '_refine_ls_d_res_low' '_refine.ls_d_res_low' _definition.update 2021-03-03 _description.text ; Lowest resolution for the reflections used in refinement. This corresponds to the largest interplanar d value. ; _name.category_id refine_ls _name.object_id d_res_low _type.purpose Number _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0: _units.code angstroms save_ save_refine_ls.extinction_coef _definition.id '_refine_ls.extinction_coef' loop_ _alias.definition_id '_refine_ls_extinction_coef' '_refine.ls_extinction_coef' _definition.update 2012-11-20 _description.text ; The extinction coefficient used to calculate the correction factor applied to the structure-factor data. The nature of the extinction coefficient is given in the definitions of _refine_ls.extinction_expression and _refine_ls.extinction_method. For the 'Zachariasen' method it is the r* value; for the 'Becker-Coppens type 1 isotropic' method it is the 'g' value. For 'Becker-Coppens type 2 isotropic' corrections it is the 'rho' value. Note that the magnitude of these values is usually of the order of 10000. Ref: Becker, P. J. & Coppens, P. (1974). Acta Cryst. A30, 129-147, 148-153. Zachariasen, W. H. (1967). Acta Cryst. 23, 558-564. Larson, A. C. (1967). Acta Cryst. 23, 664-665. ; _name.category_id refine_ls _name.object_id extinction_coef _type.purpose Measurand _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0: _units.code none _description_example.case 3472(52) _description_example.detail 'Zachariasen coefficient r* = 0.347(5)e+04.' save_ save_refine_ls.extinction_coef_su _definition.id '_refine_ls.extinction_coef_su' loop_ _alias.definition_id '_refine_ls_extinction_coef_su' '_refine.ls_extinction_coef_esd' _definition.update 2021-03-03 _description.text ; Standard uncertainty of _refine_ls.extinction_coef. ; _name.category_id refine_ls _name.object_id extinction_coef_su _name.linked_item_id '_refine_ls.extinction_coef' _units.code none _import.get [{'file':templ_attr.cif 'save':general_su}] save_ save_refine_ls.extinction_expression _definition.id '_refine_ls.extinction_expression' loop_ _alias.definition_id '_refine_ls_extinction_expression' '_refine.ls_extinction_expression' _definition.update 2023-01-13 _description.text ; Description of or reference to the extinction-correction equation used to apply the data item _refine_ls.extinction_coef. This information should be sufficient to reproduce the extinction-correction factors applied to the structure factors. ; _name.category_id refine_ls _name.object_id extinction_expression _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text _description_example.case 'Larson approach' _description_example.detail ; Larson, A. C. (1970). "Crystallographic Computing", edited by F. R. Ahmed. Eq. (22) p. 292. Copenhagen: Munksgaard. ; save_ save_refine_ls.extinction_method _definition.id '_refine_ls.extinction_method' loop_ _alias.definition_id '_refine_ls_extinction_method' '_refine.ls_extinction_method' _definition.update 2019-01-09 _description.text ; Description of the extinction correction method applied with the data item _refine_ls.extinction_coef. This description should include information about the correction method, either 'Becker- Coppens' or 'Zachariasen'. The latter is sometimes referred to as the 'Larson' method even though it employs Zachariasen's formula. The Becker-Coppens procedure is referred to as 'type 1' when correcting secondary extinction dominated by the mosaic spread; as 'type 2' when secondary extinction is dominated by particle size and includes a primary extinction component; and as 'mixed' when there are types 1 and 2. For the Becker-Coppens method it is also necessary to set the mosaic distribution as either 'Gaussian' or 'Lorentzian'; and the nature of the extinction as 'isotropic' or 'anisotropic'. Note that if either the 'mixed' or 'anisotropic' corrections are applied the multiple coefficients cannot be contained in the _refine_ls.extinction_coef and must be listed in _refine.special_details. Ref: Becker, P. J. & Coppens, P. (1974). Acta Cryst. A30, 129-153. Zachariasen, W. H. (1967). Acta Cryst. 23, 558-564. Larson, A. C. (1967). Acta Cryst. 23, 664-665. ; _name.category_id refine_ls _name.object_id extinction_method _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text loop_ _description_example.case 'Zachariasen' 'B-C type 2 Gaussian isotropic' save_ save_refine_ls.f_calc_details _definition.id '_refine_ls.F_calc_details' _alias.definition_id '_refine_ls_F_calc_details' _definition.update 2023-01-13 _description.text ; Details concerning the evaluation of the structure factors using the expression given in _refine_ls.F_calc_formula. ; _name.category_id refine_ls _name.object_id F_calc_details _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text loop_ _description_example.case ; Gaussian integration using 16 points ; ; Bessel functions expansion up to 5th order. Estimated accuracy of Bessel function better than 0.001 electrons ; save_ save_refine_ls.f_calc_formula _definition.id '_refine_ls.F_calc_formula' _alias.definition_id '_refine_ls_F_calc_formula' _definition.update 2013-01-23 _description.text ; Analytical expression used to calculate the structure factors. ; _name.category_id refine_ls _name.object_id F_calc_formula _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text save_ save_refine_ls.f_calc_precision _definition.id '_refine_ls.F_calc_precision' _alias.definition_id '_refine_ls_F_calc_precision' _definition.update 2023-05-14 _description.text ; Estimate of the precision resulting from the numerical approximations made during the evaluation of the structure factors using the expression _refine_ls.F_calc_formula following the method outlined in _refine_ls.F_calc_details. ; _name.category_id refine_ls _name.object_id F_calc_precision _type.purpose Measurand _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0: _method.purpose Definition _method.expression ; If (_diffrn_radiation.probe == "neutron") _units.code = "femtometres" Else If (_diffrn_radiation.probe == "electron") _units.code = "volts" Else _units.code = "electrons" ; save_ save_refine_ls.f_calc_precision_su _definition.id '_refine_ls.F_calc_precision_su' _definition.update 2023-07-01 _description.text ; Standard uncertainty of _refine_ls.F_calc_precision. ; _name.category_id refine_ls _name.object_id F_calc_precision_su _name.linked_item_id '_refine_ls.F_calc_precision' _import.get [{'file':templ_attr.cif 'save':general_su}] _method.purpose Definition _method.expression ; If (_diffrn_radiation.probe == "neutron") _units.code = "femtometres" Else If (_diffrn_radiation.probe == "electron") _units.code = "volts" Else _units.code = "electrons" ; save_ save_refine_ls.goodness_of_fit_all _definition.id '_refine_ls.goodness_of_fit_all' loop_ _alias.definition_id '_refine_ls_goodness_of_fit_all' '_refine.ls_goodness_of_fit_all' _definition.update 2012-11-20 _description.text ; Least-squares goodness-of-fit parameter S for all reflections after the final cycle of refinement. Ideally, account should be taken of parameters restrained in the least squares. { sum { w [ Y(meas) - Y(calc) ]^2^ } }^1/2^ S = { ------------------------------------ } { Nref - Nparam } Y(meas) = the measured coefficients (see _refine_ls.structure_factor_coef) Y(calc) = the calculated coefficients (see _refine_ls.structure_factor_coef) w = the least-squares reflection weight [1/(u^2^)] u = standard uncertainty Nref = the number of reflections used in the refinement Nparam = the number of refined parameters and the sum is taken over the specified reflections ; _name.category_id refine_ls _name.object_id goodness_of_fit_all _type.purpose Measurand _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0: _units.code none save_ save_refine_ls.goodness_of_fit_all_su _definition.id '_refine_ls.goodness_of_fit_all_su' loop_ _alias.definition_id '_refine_ls_goodness_of_fit_all_su' '_refine.ls_goodness_of_fit_all_esd' _definition.update 2021-03-03 _description.text ; Standard uncertainty of _refine_ls.goodness_of_fit_all. ; _name.category_id refine_ls _name.object_id goodness_of_fit_all_su _name.linked_item_id '_refine_ls.goodness_of_fit_all' _units.code none _import.get [{'file':templ_attr.cif 'save':general_su}] save_ save_refine_ls.goodness_of_fit_gt _definition.id '_refine_ls.goodness_of_fit_gt' loop_ _alias.definition_id _alias.deprecation_date '_refine_ls_goodness_of_fit_gt' . '_refine_ls_goodness_of_fit_obs' 1999-03-24 '_refine.ls_goodness_of_fit_obs' . '_refine.ls_goodness_of_fit_gt' . _definition.update 2024-02-14 _description.text ; Least-squares goodness-of-fit parameter S for significantly intense reflections, (i.e. 'observed' reflections with values greater-than the threshold set in _reflns.threshold_expression), after the final cycle. Ideally, account should be taken of parameters restrained in the least-squares refinement. { sum { w [ Y(meas_gt) - Y(calc) ]^2^ } }^1/2^ S = { --------------------------------------- } { Nref - Nparam } Y(meas_gt) = the 'observed' coefficients (see _refine_ls.structure_factor_coef) Y(calc) = the calculated coefficients (see _refine_ls.structure_factor_coef) w = the least-squares reflection weight [1/(u^2^)] u = standard uncertainty Nref = the number of reflections used in the refinement Nparam = the number of refined parameters and the sum is taken over the specified reflections ; _name.category_id refine_ls _name.object_id goodness_of_fit_gt _type.purpose Measurand _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0: _units.code none save_ save_refine_ls.goodness_of_fit_gt_su _definition.id '_refine_ls.goodness_of_fit_gt_su' loop_ _alias.definition_id '_refine_ls_goodness_of_fit_gt_su' '_refine.ls_goodness_of_fit_gt_esd' '_refine.ls_goodness_of_fit_obs_esd' _definition.update 2021-03-03 _description.text ; Standard uncertainty of _refine_ls.goodness_of_fit_gt. ; _name.category_id refine_ls _name.object_id goodness_of_fit_gt_su _name.linked_item_id '_refine_ls.goodness_of_fit_gt' _units.code none _import.get [{'file':templ_attr.cif 'save':general_su}] save_ save_refine_ls.goodness_of_fit_ref _definition.id '_refine_ls.goodness_of_fit_ref' loop_ _alias.definition_id '_refine_ls_goodness_of_fit_ref' '_refine.ls_goodness_of_fit_ref' _definition.update 2012-11-20 _description.text ; Least-squares goodness-of-fit parameter S for those reflections included in the final cycle of refinement. Account should be taken of restrained parameters. { sum { w [ Y(meas) - Y(calc) ]^2^ } }^1/2^ S = { ------------------------------------ } { Nref - Nparam } Y(meas) = the measured coefficients (see _refine_ls.structure_factor_coef) Y(calc) = the calculated coefficients (see _refine_ls.structure_factor_coef) w = the least-squares reflection weight [1/(u^2^)] u = standard uncertainty Nref = the number of reflections used in the refinement Nparam = the number of refined parameters and the sum is taken over the specified reflections ; _name.category_id refine_ls _name.object_id goodness_of_fit_ref _type.purpose Measurand _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0: _units.code none save_ save_refine_ls.goodness_of_fit_ref_su _definition.id '_refine_ls.goodness_of_fit_ref_su' _definition.update 2023-07-01 _description.text ; Standard uncertainty of _refine_ls.goodness_of_fit_ref. ; _name.category_id refine_ls _name.object_id goodness_of_fit_ref_su _name.linked_item_id '_refine_ls.goodness_of_fit_ref' _units.code none _import.get [{'file':templ_attr.cif 'save':general_su}] save_ save_refine_ls.hydrogen_treatment _definition.id '_refine_ls.hydrogen_treatment' loop_ _alias.definition_id '_refine_ls_hydrogen_treatment' '_refine.ls_hydrogen_treatment' _definition.update 2012-11-20 _description.text ; Code identifying how hydrogen atoms were treated in the refinement. ; _name.category_id refine_ls _name.object_id hydrogen_treatment _type.purpose State _type.source Assigned _type.container Single _type.contents Text loop_ _enumeration_set.state _enumeration_set.detail refall ; Refined all H-atom parameters. ; refxyz ; Refined H-atom coordinates only. ; refU ; Refined H-atom Us only. ; noref ; No refinement of H-atom parameters. ; constr ; H-atom parameters constrained. ; hetero ; H-atom parameters constrained for H on C, all H-atom parameters refined for H on heteroatoms. ; heteroxyz ; H-atom parameters constrained for H on C, refined H-atom coordinates only for H on heteroatoms. ; heteroU ; H-atom parameters constrained for H on C, refined H-atom U's only for H on heteroatoms. ; heteronoref ; H-atom parameters constrained for H on C, no refinement of H-atom parameters for H on heteroatoms. ; hetero-mixed ; H-atom parameters constrained for H on C and some heteroatoms, all H-atom parameters refined for H on remaining heteroatoms. ; heteroxyz-mixed ; H-atom parameters constrained for H on C and some heteroatoms, refined H-atom coordinates only for H on remaining heteroatoms. ; heteroU-mixed ; H-atom parameters constrained for H on C and some heteroatoms, refined H-atom U's only for H on remaining heteroatoms. ; heteronoref-mixed ; H-atom parameters constrained for H on C and some heteroatoms, no refinement of H-atom parameters for H on remaining heteroatoms. ; mixed ; Some constrained, some independent. ; undef ; H-atom parameters not defined. ; save_ save_refine_ls.matrix_type _definition.id '_refine_ls.matrix_type' loop_ _alias.definition_id '_refine_ls_matrix_type' '_refine.ls_matrix_type' _definition.update 2012-11-20 _description.text ; Code identifying the matrix type used for least-squares derivatives. ; _name.category_id refine_ls _name.object_id matrix_type _type.purpose State _type.source Assigned _type.container Single _type.contents Text loop_ _enumeration_set.state _enumeration_set.detail full 'Full.' fullcycle 'Full with fixed elements per cycle.' atomblock 'Block diagonal per atom.' userblock 'User-defined blocks.' diagonal 'Diagonal elements only.' sparse 'Selected elements only.' save_ save_refine_ls.number_constraints _definition.id '_refine_ls.number_constraints' loop_ _alias.definition_id '_refine_ls_number_constraints' '_refine.ls_number_constraints' _definition.update 2023-01-13 _description.text ; Number of constrained (non-refined or dependent) parameters in the least-squares process. These may be due to symmetry or any other constraint process (e.g. rigid-body refinement). See also _atom_site.constraints and _atom_site.refinement_flags_*. A general description of constraints may appear in _refine.special_details. ; _name.category_id refine_ls _name.object_id number_constraints _type.purpose Number _type.source Recorded _type.container Single _type.contents Integer _enumeration.range 0: _units.code none save_ save_refine_ls.number_parameters _definition.id '_refine_ls.number_parameters' loop_ _alias.definition_id '_refine_ls_number_parameters' '_refine.ls_number_parameters' _definition.update 2021-03-01 _description.text ; Number of parameters refined in the least-squares process. If possible this number should include the restrained parameters. The restrained parameters are distinct from the constrained parameters (where one or more parameters are linearly dependent on the refined value of another). Least-squares restraints often depend on geometry or energy considerations and this makes their direct contribution to this number, and to the goodness-of-fit calculation, difficult to assess. ; _name.category_id refine_ls _name.object_id number_parameters _type.purpose Number _type.source Recorded _type.container Single _type.contents Integer _enumeration.range 0: _units.code none save_ save_refine_ls.number_reflns _definition.id '_refine_ls.number_reflns' loop_ _alias.definition_id '_refine_ls_number_reflns' '_refine.ls_number_reflns_all' _definition.update 2021-03-01 _description.text ; Number of unique reflections used in the least-squares refinement. ; _name.category_id refine_ls _name.object_id number_reflns _type.purpose Number _type.source Recorded _type.container Single _type.contents Integer _enumeration.range 0: _units.code none save_ save_refine_ls.number_reflns_gt _definition.id '_refine_ls.number_reflns_gt' loop_ _alias.definition_id '_refine_ls_number_reflns_gt' '_refine.ls_number_reflns_obs' _definition.update 2021-03-01 _description.text ; The number of reflections that satisfy the resolution limits established by _refine_ls.d_res_high and _refine_ls.d_res_low and the observation limit established by _reflns.observed_criterion. ; _name.category_id refine_ls _name.object_id number_reflns_gt _type.purpose Number _type.source Recorded _type.container Single _type.contents Integer _enumeration.range 1: _units.code none save_ save_refine_ls.number_restraints _definition.id '_refine_ls.number_restraints' loop_ _alias.definition_id '_refine_ls_number_restraints' '_refine.ls_number_restraints' _definition.update 2023-01-13 _description.text ; Number of restrained parameters in the least-squares refinement. These parameters do not directly dependent on another refined parameter. Often restrained parameters involve geometry or energy dependencies. See also _atom_site.constraints and _atom_site.refinement_flags_*. A description of refinement constraints may appear in _refine.special_details. ; _name.category_id refine_ls _name.object_id number_restraints _type.purpose Number _type.source Recorded _type.container Single _type.contents Integer _enumeration.range 0: _units.code none save_ save_refine_ls.r_factor_all _definition.id '_refine_ls.R_factor_all' loop_ _alias.definition_id '_refine_ls_R_factor_all' '_refine.ls_R_factor_all' _definition.update 2014-04-17 _description.text ; Residual factor for all reflections satisfying the resolution limits specified by _refine_ls.d_res_high and _refine_ls.d_res_low. This is the conventional R factor. See also wR factor definitions. sum | F(meas) - F(calc) | R = ------------------------ sum | F(meas) | F(meas) = the measured structure-factor amplitudes F(calc) = the calculated structure-factor amplitudes and the sum is taken over the specified reflections ; _name.category_id refine_ls _name.object_id R_factor_all _type.purpose Number _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0: _units.code none _method.purpose Evaluation _method.expression ; sumFdiff = 0. sumFmeas = 0. Loop r as refln { sumFdiff += Abs(r.F_calc - r.F_meas) sumFmeas += Abs(r.F_meas) } _refine_ls.R_factor_all = sumFdiff / sumFmeas ; save_ save_refine_ls.r_factor_gt _definition.id '_refine_ls.R_factor_gt' loop_ _alias.definition_id _alias.deprecation_date '_refine_ls_R_factor_obs' 1999-03-24 '_refine_ls_R_factor_gt' . '_refine.ls_R_factor_obs' . '_refine.ls_R_factor_gt' . _definition.update 2024-02-14 _description.text ; Residual factor for the reflections judged significantly intense (see _reflns.number_gt and _reflns.threshold_expression) and included in the refinement. The reflections also satisfy the resolution limits specified by _refine_ls.d_res_high and _refine_ls.d_res_low. This is the conventional R factor. sum | F(meas_gt) - F(calc) | R = ----------------------------- sum | F(meas_gt) | F(meas_gt) = the 'observed' structure-factor amplitudes F(calc) = the calculated structure-factor amplitudes and the sum is taken over the specified reflections ; _name.category_id refine_ls _name.object_id R_factor_gt _type.purpose Number _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0: _units.code none save_ save_refine_ls.r_fsqd_factor _definition.id '_refine_ls.R_Fsqd_factor' loop_ _alias.definition_id '_refine_ls_R_Fsqd_factor' '_refine.ls_R_Fsqd_factor_obs' _definition.update 2012-11-20 _description.text ; Residual factor R(Fsqd), calculated on the squared amplitudes of the measured and calculated structure factors, for significantly intense reflections (satisfying _reflns.threshold_expression) and included in the refinement. The reflections also satisfy the resolution limits specified by _refine_ls.d_res_high and _refine_ls.d_res_low. sum | F(meas_gt)^2^ - F(calc)^2^ | R(Fsqd) = ------------------------------------ sum F(meas_gt)^2^ F(meas_gt)^2^ = squares of the 'observed' structure-factor F(calc)^2^ = squares of the calculated structure-factor and the sum is taken over the specified reflections ; _name.category_id refine_ls _name.object_id R_Fsqd_factor _type.purpose Number _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0: _units.code none save_ save_refine_ls.r_i_factor _definition.id '_refine_ls.R_I_factor' loop_ _alias.definition_id '_refine_ls_R_I_factor' '_refine.ls_R_I_factor_obs' _definition.update 2012-11-20 _description.text ; Residual factor R(I) for significantly intense reflections (satisfying _reflns.threshold_expression) and included in the refinement. This is most often calculated in Rietveld refinements of powder data, where it is referred to as R~B~ or R~Bragg~. sum | I(meas_gt) - I(calc) | R(I) = ----------------------------- sum | I(meas_gt) | I(meas_gt) = the net 'observed' intensities I(calc) = the net calculated intensities and the sum is taken over the specified reflections ; _name.category_id refine_ls _name.object_id R_I_factor _type.purpose Number _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0: _units.code none save_ save_refine_ls.restrained_s_all _definition.id '_refine_ls.restrained_S_all' loop_ _alias.definition_id '_refine_ls_restrained_S_all' '_refine.ls_restrained_S_all' _definition.update 2012-11-20 _description.text ; Least-squares goodness-of-fit parameter S' for all reflections after the final cycle of least squares. This parameter explicitly includes the restraints applied in the least-squares process. See also _refine_ls.goodness_of_fit_all definition. {sum { w [ Y(meas) - Y(calc) ]^2^ } }^1/2^ { + sum~r~ { w~r~ [ P(calc) - P(targ) ]^2^ } } S' = { -------------------------------------------------- } { N~ref~ + N~restr~ - N~param~ } Y(meas) = the measured coefficients (see _refine_ls.structure_factor_coef) Y(calc) = the calculated coefficients (see _refine_ls.structure_factor_coef) w = the least-squares reflection weight [1/square of standard uncertainty (e.s.d.)] P(calc) = the calculated restraint values P(targ) = the target restraint values w~r~ = the restraint weight N~ref~ = the number of reflections used in the refinement (see _refine_ls.number_reflns) N~restr~ = the number of restraints (see _refine_ls.number_restraints) N~param~ = the number of refined parameters (see _refine_ls.number_parameters) sum is taken over the specified reflections sum~r~ is taken over the restraints ; _name.category_id refine_ls _name.object_id restrained_S_all _type.purpose Measurand _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0: _units.code none save_ save_refine_ls.restrained_s_all_su _definition.id '_refine_ls.restrained_S_all_su' _definition.update 2023-07-01 _description.text ; Standard uncertainty of _refine_ls.restrained_S_all. ; _name.category_id refine_ls _name.object_id restrained_S_all_su _name.linked_item_id '_refine_ls.restrained_S_all' _units.code none _import.get [{'file':templ_attr.cif 'save':general_su}] save_ save_refine_ls.restrained_s_gt _definition.id '_refine_ls.restrained_S_gt' loop_ _alias.definition_id _alias.deprecation_date '_refine_ls_restrained_S_obs' 1999-03-24 '_refine_ls_restrained_S_gt' . '_refine.ls_restrained_S_obs' . _definition.update 2024-02-14 _description.text ; Least-squares goodness-of-fit parameter S' for significantly intense reflections (satisfying _reflns.threshold_expression) after the final cycle of least squares. This parameter explicitly includes the restraints applied. The expression for S' is given in _refine_ls.restrained_S_all. {sum { w [ Y(meas_gt) - Y(calc) ]^2^ } }^1/2^ { + sum~r~ { w~r~ [ P(calc) - P(targ) ]^2^ } } S' = { -------------------------------------------------- } { N~ref~ + N~restr~ - N~param~ } Y(meas_gt) = the 'observed' coefficients (see _refine_ls.structure_factor_coef) Y(calc) = the calculated coefficients (see _refine_ls.structure_factor_coef) w = the least-squares reflection weight [1/square of standard uncertainty (e.s.d.)] P(calc) = the calculated restraint values P(targ) = the target restraint values w~r~ = the restraint weight N~ref~ = the number of reflections used in the refinement (see _refine_ls.number_reflns) N~restr~ = the number of restraints (see _refine_ls.number_restraints) N~param~ = the number of refined parameters (see _refine_ls.number_parameters) sum is taken over the specified reflections sum~r~ is taken over the restraints ; _name.category_id refine_ls _name.object_id restrained_S_gt _type.purpose Measurand _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0: _units.code none save_ save_refine_ls.restrained_s_gt_su _definition.id '_refine_ls.restrained_S_gt_su' _definition.update 2023-07-01 _description.text ; Standard uncertainty of _refine_ls.restrained_S_gt. ; _name.category_id refine_ls _name.object_id restrained_S_gt_su _name.linked_item_id '_refine_ls.restrained_S_gt' _units.code none _import.get [{'file':templ_attr.cif 'save':general_su}] save_ save_refine_ls.shift_over_su_max _definition.id '_refine_ls.shift_over_su_max' loop_ _alias.definition_id _alias.deprecation_date '_refine_ls_shift_over_su_max' . '_refine.ls_shift_over_esd_max' . '_refine.ls_shift_over_su_max' . '_refine_ls_shift/su_max' . '_refine_ls_shift/esd_max' 1999-03-24 _definition.update 2024-02-14 _description.text ; The largest ratio of the final least-squares parameter shift to the final standard uncertainty (s.u., formerly described as estimated standard deviation, e.s.d.). ; _name.category_id refine_ls _name.object_id shift_over_su_max _type.purpose Number _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0: _units.code none save_ save_refine_ls.shift_over_su_max_lt _definition.id '_refine_ls.shift_over_su_max_lt' loop_ _alias.definition_id '_refine_ls_shift/su_max_lt' '_refine.ls_shift_over_su_max_lt' _definition.update 2012-12-11 _description.text ; Upper limit for the largest ratio of the final l-s parameter shift divided by the final standard uncertainty. This item is used when the largest value of the shift divided by the final standard uncertainty is too small to measure. ; _name.category_id refine_ls _name.object_id shift_over_su_max_lt _type.purpose Number _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0: _units.code none save_ save_refine_ls.shift_over_su_mean _definition.id '_refine_ls.shift_over_su_mean' loop_ _alias.definition_id _alias.deprecation_date '_refine_ls_shift_over_su_mean' . '_refine.ls_shift_over_esd_mean' . '_refine.ls_shift_over_su_mean' . '_refine_ls_shift/su_mean' . '_refine_ls_shift/esd_mean' 1999-03-24 _definition.update 2024-02-14 _description.text ; The average ratio of the final least-squares parameter shift to the final standard uncertainty (s.u., formerly described as estimated standard deviation, e.s.d.). ; _name.category_id refine_ls _name.object_id shift_over_su_mean _type.purpose Number _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0: _units.code none save_ save_refine_ls.shift_over_su_mean_lt _definition.id '_refine_ls.shift_over_su_mean_lt' loop_ _alias.definition_id '_refine_ls_shift/su_mean_lt' '_refine.ls_shift_over_su_mean_lt' _definition.update 2012-12-11 _description.text ; Upper limit for the average ratio of the final l-s parameter shift divided by the final standard uncertainty. This item is used when the average value of the shift divided by the final standard uncertainty is too small to measure. ; _name.category_id refine_ls _name.object_id shift_over_su_mean_lt _type.purpose Number _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0: _units.code none save_ save_refine_ls.structure_factor_coef _definition.id '_refine_ls.structure_factor_coef' loop_ _alias.definition_id '_refine_ls_structure_factor_coef' '_refine.ls_structure_factor_coef' _definition.update 2012-11-20 _description.text ; Structure-factor coefficient used in the least-squares process. ; _name.category_id refine_ls _name.object_id structure_factor_coef _type.purpose State _type.source Assigned _type.container Single _type.contents Text loop_ _enumeration_set.state _enumeration_set.detail F 'Structure factor magnitude.' Fsqd 'Structure factor squared.' Inet 'Net intensity.' save_ save_refine_ls.weighting_details _definition.id '_refine_ls.weighting_details' loop_ _alias.definition_id '_refine_ls_weighting_details' '_refine.ls_weighting_details' _definition.update 2012-11-20 _description.text ; Description of special aspects of the weighting scheme used in the least-squares refinement. Used to describe the weighting when the value of _refine_ls.weighting_scheme is specified as 'calc'. ; _name.category_id refine_ls _name.object_id weighting_details _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text _description_example.case ; Sigdel model of Konnert-Hendrickson: Sigdel = Afsig + Bfsig*(sin(θ)/λ - 1/6) Afsig = 22.0, Bfsig = 150.0 at the beginning of refinement. Afsig = 16.0, Bfsig = 60.0 at the end of refinement. ; save_ save_refine_ls.weighting_scheme _definition.id '_refine_ls.weighting_scheme' loop_ _alias.definition_id '_refine_ls_weighting_scheme' '_refine.ls_weighting_scheme' _definition.update 2012-11-20 _description.text ; General description of the weighting scheme used in the least-squares. An enumerated code should be contained in this description. ; _name.category_id refine_ls _name.object_id weighting_scheme _type.purpose State _type.source Assigned _type.container Single _type.contents Text loop_ _enumeration_set.state _enumeration_set.detail sigma "Based on measured s.u.'s." unit "Unit or no weights applied." calc "Calculated weights applied." save_ save_refine_ls.wr_factor_all _definition.id '_refine_ls.wR_factor_all' loop_ _alias.definition_id '_refine_ls_wR_factor_all' '_refine.ls_wR_factor_all' _definition.update 2012-11-20 _description.text ; Weighted residual factors for all reflections satisfying the resolution limits specified by _refine_ls.d_res_high and _refine_ls.d_res_low. See also the _refine_ls.R_factor_all definition. ( sum w [ Y(meas) - Y(calc) ]^2^ )^1/2^ wR = ( ------------------------------ ) ( sum w Y(meas)^2^ ) Y(meas) = the measured amplitude _refine_ls.structure_factor_coef Y(calc) = the calculated amplitude _refine_ls.structure_factor_coef w = the least-squares weight and the sum is taken over the specified reflections ; _name.category_id refine_ls _name.object_id wR_factor_all _type.purpose Number _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0: _units.code none save_ save_refine_ls.wr_factor_gt _definition.id '_refine_ls.wR_factor_gt' loop_ _alias.definition_id _alias.deprecation_date '_refine_ls_wR_factor_obs' 1999-03-24 '_refine.ls_wR_factor_obs' . '_refine_ls_wR_factor_gt' . _definition.update 2024-02-14 _description.text ; Weighted residual factors for significantly intense reflections (satisfying _reflns.threshold_expression) included in the refinement. The reflections must also satisfy the resolution limits established by _refine_ls.d_res_high and _refine_ls.d_res_low. ( sum w [ Y(meas_gt) - Y(calc) ]^2^ )^1/2^ wR = ( ---------------------------------- ) ( sum w Y(meas_gt)^2^ ) Y(meas_gt) = the 'observed' amplitude _refine_ls.structure_factor_coef Y(calc) = the calculated amplitude _refine_ls.structure_factor_coef w = the least-squares weight and the sum is taken over the specified reflections ; _name.category_id refine_ls _name.object_id wR_factor_gt _type.purpose Number _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0: _units.code none save_ save_refine_ls.wr_factor_ref _definition.id '_refine_ls.wR_factor_ref' _alias.definition_id '_refine_ls_wR_factor_ref' _definition.update 2012-11-20 _description.text ; Weighted residual factors for reflections included in the refinement which satisfy the limits specified by _refine_ls.d_res_high and _refine_ls.d_res_low. ( sum w [ Y(meas) - Y(calc) ]^2^ )^1/2^ wR = ( ------------------------------ ) ( sum w Y(meas)^2^ ) Y(meas) = the measured amplitude _refine_ls.structure_factor_coef Y(calc) = the calculated amplitude _refine_ls.structure_factor_coef w = the least-squares weight and the sum is taken over the specified reflections ; _name.category_id refine_ls _name.object_id wR_factor_ref _type.purpose Number _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0: _units.code none save_ save_REFINE_LS_CLASS _definition.id REFINE_LS_CLASS _definition.scope Category _definition.class Loop _definition.update 2021-06-29 _description.text ; The CATEGORY of data items used to specify information about the refinement of the structural model. ; _name.category_id REFINE_LS _name.object_id REFINE_LS_CLASS _category_key.name '_refine_ls_class.code' save_ save_refine_ls_class.code _definition.id '_refine_ls_class.code' _alias.definition_id '_refine_ls_class_code' _definition.update 2021-10-27 _description.text ; Code identifying a certain reflection class. ; _name.category_id refine_ls_class _name.object_id code _name.linked_item_id '_reflns_class.code' _type.purpose Link _type.source Related _type.container Single _type.contents Word loop_ _description_example.case 1 m1 s2 save_ save_refine_ls_class.d_res_high _definition.id '_refine_ls_class.d_res_high' _alias.definition_id '_refine_ls_class_d_res_high' _definition.update 2021-03-03 _description.text ; Highest resolution for the reflections in this class. This corresponds to the smallest interplanar d value. ; _name.category_id refine_ls_class _name.object_id d_res_high _type.purpose Number _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0: _units.code angstroms save_ save_refine_ls_class.d_res_low _definition.id '_refine_ls_class.d_res_low' _alias.definition_id '_refine_ls_class_d_res_low' _definition.update 2021-03-03 _description.text ; Lowest resolution for the reflections in this class. This corresponds to the largest interplanar d value. ; _name.category_id refine_ls_class _name.object_id d_res_low _type.purpose Number _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0: _units.code angstroms save_ save_refine_ls_class.r_factor_all _definition.id '_refine_ls_class.R_factor_all' _alias.definition_id '_refine_ls_class_R_factor_all' _definition.update 2012-11-20 _description.text ; Residual factor for reflections in this class included in the refinement. See _refine_ls.R_factor_all definition for details. ; _name.category_id refine_ls_class _name.object_id R_factor_all _type.purpose Number _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0: _units.code none save_ save_refine_ls_class.r_factor_gt _definition.id '_refine_ls_class.R_factor_gt' loop_ _alias.definition_id '_refine_ls_class_R_factor_gt' '_refine_ls_class_R_factor_obs' _definition.update 2012-11-20 _description.text ; Residual factor for the reflections in this class judged significantly intense (see _reflns.threshold_expression) and included in refinement. See _refine_ls.R_factor_gt for details. ; _name.category_id refine_ls_class _name.object_id R_factor_gt _type.purpose Number _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0: _units.code none save_ save_refine_ls_class.r_fsqd_factor _definition.id '_refine_ls_class.R_Fsqd_factor' _alias.definition_id '_refine_ls_class_R_Fsqd_factor' _definition.update 2012-11-20 _description.text ; Residual factor R(F^2^) for reflections in this class judged significantly intense (see _reflns.threshold_expression) and included in refinement. See _refine_ls.R_Fsqd_factor for details. ; _name.category_id refine_ls_class _name.object_id R_Fsqd_factor _type.purpose Number _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0: _units.code none save_ save_refine_ls_class.r_i_factor _definition.id '_refine_ls_class.R_I_factor' _alias.definition_id '_refine_ls_class_R_I_factor' _definition.update 2012-11-20 _description.text ; Residual factor R(I) for reflections in this class judged significantly intense (see _reflns.threshold_expression) and included in refinement. See _refine_ls.R_I_factor for details. ; _name.category_id refine_ls_class _name.object_id R_I_factor _type.purpose Number _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0: _units.code none save_ save_refine_ls_class.wr_factor_all _definition.id '_refine_ls_class.wR_factor_all' _alias.definition_id '_refine_ls_class_wR_factor_all' _definition.update 2012-11-20 _description.text ; Weight residual for all reflections in this class judged significantly intense (see _reflns.threshold_expression) and included in refinement. See _refine_ls.wR_factor_all for details. ; _name.category_id refine_ls_class _name.object_id wR_factor_all _type.purpose Number _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0: _units.code none save_ save_FUNCTION _definition.id FUNCTION _definition.scope Category _definition.class Functions _definition.update 2024-05-15 _description.text ; The crystallographic functions the invoked in the definition methods of CORE STRUCTURE data items defined and used within the Crystallographic Information Framework (CIF). ; _name.category_id CIF_CORE_HEAD _name.object_id FUNCTION save_ save_function.atomtype _definition.id '_function.AtomType' _definition.update 2021-10-27 _description.text ; The function r = AtomType( s ) returns an atom type symbol (element name) from the atom site label. ; _name.category_id function _name.object_id AtomType _type.purpose Encode _type.source Assigned _type.container Single _type.contents Word _method.purpose Evaluation _method.expression ; Function AtomType( s :[Single, Word]) { # atom label m = Len(s) n = 1 If (m > 1 and s[1] not in '0123456789') n = 2 If (m > 2 and s[2] in '+-' ) n = 3 If (m > 3 and s[3] in '+-' ) n = 4 AtomType = s[0:n] } ; save_ save_function.closest _definition.id '_function.Closest' _definition.update 2021-03-03 _description.text ; The function d = Closest( v, w ) returns the cell translation vector required to obtain the closest cell-translated occurrence of the vector V to the vector W. ; _name.category_id function _name.object_id Closest _type.purpose Number _type.source Derived _type.container Matrix _type.dimension '[3]' _type.contents Real _units.code none _method.purpose Evaluation _method.expression ; Function Closest( v :[Matrix, Real], # coord vector to be cell translated w :[Matrix, Real]) { # target vector d = v - w Closest = Int( Mod( 99.5 + d, 1.0 ) - d ) } ; save_ save_function.seitzfromjones _definition.id '_function.SeitzFromJones' _definition.update 2021-03-01 _description.text ; The function s = SeitzFromJones( j ) returns a 4x4 Seitz matrix from the Jones faithful representation of the equivalent position which is a character string e.g. 1/2+x,-x,z. ; _name.category_id function _name.object_id SeitzFromJones _type.purpose Number _type.source Derived _type.container Matrix _type.dimension '[4,4]' _type.contents Real _units.code none _method.purpose Evaluation _method.expression ; Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation joneschrs = "123456xyz/,+- " s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]]) axis = 0 sign = 1 inum = 0 do i=0,Len(j)-1 { c = j[i] If (c not in joneschrs) dummy = print('illegal char in symmetry xyz') If (c == ' ') Next If (c == ',') { axis += 1 inum = 0 sign = 1 } Else If (c == '+') sign = +1 Else If (c == '-') sign = -1 Else If (c == 'x') s[axis,0] = sign Else If (c == 'y') s[axis,1] = sign Else If (c == 'z') s[axis,2] = sign Else { If (inum == 0) m = AtoI(c) If (inum == 1 and c != '/') dummy = print('illegal num in symmetry xyz') If (inum == 2) { n = AtoI(c) If(n == 5) dummy = print('illegal translation in symmetry xyz') s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.) sign = 1 } inum += 1 } } SeitzFromJones = s } ; save_ save_function.symequiv _definition.id '_function.SymEquiv' _definition.update 2021-03-01 _description.text ; The function xyz' = SymEquiv( symop, xyz ) returns a fractional coordinate vector xyz' which is input vector xyz transformed by the input symop 'n_pqr' applied to the symmetry equivalent matrix extracted from the category SPACE_GROUP_SYMOP. ; _name.category_id function _name.object_id SymEquiv _type.purpose Number _type.source Derived _type.container Matrix _type.dimension '[3]' _type.contents Real _units.code none _method.purpose Evaluation _method.expression ; Function SymEquiv( c :[Single, Symop], # symop string n_pqr x :[Matrix, Real] ){ # fract coordinate vector s = space_group_symop [ SymKey( c ) ] SymEquiv = s.R * x + s.T + SymLat( c ) } ; save_ save_function.symkey _definition.id '_function.SymKey' _definition.update 2021-03-01 _description.text ; The function m = SymKey( s ) returns an integer index to the Seitz matrices from the character string of the form 'n_pqr'. ; _name.category_id function _name.object_id SymKey _type.purpose Number _type.source Derived _type.container Single _type.contents Integer _enumeration.range 1:192 _units.code none _method.purpose Evaluation _method.expression ; Function SymKey( s :[Single, Symop]) { # symop string If (s == '.') n = 1 Else n = AtoI(s[0]) SymKey = n # index from 1 } ; save_ save_function.symlat _definition.id '_function.SymLat' _definition.update 2021-03-01 _description.text ; The function v = SymLat( s ) returns a vector of the cell translations applied to the coordinates from the character string of the form 'n_pqr'. i.e. p-5, q-5, r-5. ; _name.category_id function _name.object_id SymLat _type.purpose Number _type.source Derived _type.container Matrix _type.dimension '[3]' _type.contents Integer _units.code none _method.purpose Evaluation _method.expression ; Function SymLat( s :[Single, Symop]) { # symop string If (s[0] == ' ') v = [ 5, 5, 5 ] Else v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ] SymLat = v - 5 } ; save_ save_function.symop _definition.id '_function.Symop' _definition.update 2006-06-30 _description.text ; The function s = Symop( n, t ) returns a character string of the form 'n_pqr' where n is the symmetry equivalent site number and [p,q,r] is the cell translation vector PLUS [5,5,5]. ; _name.category_id function _name.object_id Symop _type.purpose Composite _type.source Derived _type.container Single _type.contents Symop _method.purpose Evaluation _method.expression ; Function Symop( n :[Single, Integer], # symmetry equivalent site number t :[List , Integer]) { # cell translation vector d = t + 5 Symop = repr(n) + '_' + repr(d[0]) + repr(d[1]) + repr(d[2]) } ; save_ loop_ _dictionary_audit.version _dictionary_audit.date _dictionary_audit.revision 3.0.5 2016-05-13 ; Merged in most symmetry dictionary definitions (James Hester) ; 3.0.6 2016-09-13 ; Adjusted and removed keys for changes in dREL operation. _citation_id added to key list of citation_author (James Hester). _diffrn.crystal_id removed as diffrn is Set category. Changed EXPTL_CRYSTAL to Set type in keeping with current use patterns. Removed all child keys of exptl_crystal_id. ; 3.0.7 2017-06-10 ; Added and deprecated symmetry.cell_setting. Removed rhombohedral option from dREL method for space_group.crystal_system. (James Hester) ; 3.0.8 2017-09-23 ; Added missing items from DDL1 version: _citation.doi, _audit.block_doi _citation.publisher, _database.dataset_doi, _publ_contact_author.id_orcid, _publ_author.id_orcid (James Hester) ; 3.0.9 2018-04-10 ; Rewrote CITATION category description to cover all relevant uses rather than only publication-related uses (James Hester). ; 3.0.10 2019-01-08 ; Added DATABASE_RELATED category (James Hester). ; 3.0.11 2019-09-25 ; Removed the _chemical_conn_bond.distance_su data item. Changed the purpose of the diffrn_radiation_wavelength.value data item from 'Number' to 'Measurand'. Added the diffrn_radiation_wavelength.value_su data item. Replaced all instances of the _definition.replaced_by data item with data items from the DEFINITION_REPLACED category. Marked the _atom_site.refinement_flags data item as deprecated and replaced by the _atom_site.refinement_flags_posn, _atom_site.refinement_flags_adp and _atom_site.refinement_flags_occupancy data items. Changed the _type.purpose from 'Encode' to 'Link' in the definitions of the _geom_angle.atom_site_label_2, _valence_param_atom_1, _valence_param_atom_2, _valence_param_ref_id, _atom_site_aniso.label and _atom_type_scat.symbol data items. Removed the _name.linked_item_id data item from the definitions of the _diffrn_scale_group.code and diffrn_standard_refln.code data items. Updated the definitions of the _geom_hbond.angle_DHA and _geom_hbond.angle_DHA_su data items. Corrected the definitions of the _cell_measurement.temperature_su and _cell_measurement.pressure_su data items. Corrected a typo in the definitions of the _geom_contact.distance and _geom_torsion.angle and data items. Changed the content type of multiple data items from 'Index' or 'Count' to 'Integer' and assigned the appropriate enumeration range if needed. ; 3.0.12 2020-03-13 ; Adjusted the ranges of _geom_bond.angle and _geom_hbond.angle_DHA to be 0:180 degrees. Changed dREL methods for Cartesian transformation matrix elements to calculate default values rather than required values. ; 3.0.13 2020-03-16 ; Changed all synthetic identifiers ('id') to be Text, and removed dREL. Validation method for _space_group.crystal_system removed as it contained undefined dREL functions "throw" and "alert". ; 3.0.14 2021-06-29 ; Added opaque author identifiers to AUDIT_AUTHOR and PUBL_AUTHOR as well as relevant linking identifiers to AUDIT_CONTACT_AUTHOR and PUBL_CONTACT_AUTHOR. Added _diffrn_measurement.specimen_attachment_type. Changed to DDL version 4. Removed all instances of the _category.key_id attribute since it is no longer defined in the DDLm reference dictionary. Miscellaneous corrections to dREL and fixing typos. ; 3.1.0 2021-12-01 ; Replaced _model_site.adp_eigen_system with _model_site.adp_eigenvectors and _model_site.adp_eigenvalues. Added additional enumeration values to the _journal_index.type data item definition. Numerous corrections to measurement units. Numerous improvements to types and harmonisation of spelling. ; 3.2.0 2023-04-04 ; Added data names to allow multi-data-block expression of data sets. Deprecated and replaced _diffrn_radiation.type and _diffrn_radiation.xray_symbol. Added _diffrn_refln.intensity* data items. Added the _exptl_absorpt.special_details data item. Added categories and data names to allow for the elemental composition of specimens to be recorded. Corrections and additions for conformance with DDL1. Explicitly added _diffrn_source.details to the list items that replaced _diffrn_source.description. Added the _citation.URL and _journal.paper_URL data items. Added the _journal.paper_number and _journal.paper_pages data items. Reparented CELL to DIFFRN category and added key data names to allow multiple cells for different diffraction conditions. Deprecated _cell_measurement.temperature,pressure data names. Changed the purpose of the _diffrn_radiation_wavelength.id data item from 'Encode' to 'Key'. ; 3.3.0 2024-08-28 ; # Please update the date above and describe the change below until # ready for the next release Added _atom_type_scat.exponential_polynomial_coefs, Gaussian_coefs, and inv_Mott_Bethe_coefs to allow for an arbitrary number of coefficients in the definition of form factors. Added a dREL definition method for the _citation.id data item. Rewrote the _atom_type.radius_contact evaluation method as a definition method. Added _atom_type.mass_number to record specific isotope identities. Changed enumeration of _atom_type.atomic_number, _atom_type_scat.dispersion_real_Cu, _atom_type_scat.dispersion_imag_Cu, _atom_type_scat.dispersion_real_Mo, _atom_type_scat.dispersion_imag_Mo to be defaulted on _atom_type.element_symbol. Expanded AUDIT_AUTHOR to include email, phone, and fax contact details. Corrected the content type of the _refln.F_complex_su attribute. Updated description of _space_group_wyckoff.letter. Added a dREL definition method that determines the units of measure to the definition of the _refln.form_factor_table data item. Changed the units of several data items to 'unspecified'. Added the default value of '1_555' to the site symmetry data items. Redefined _exptl_absorpt.coefficient_mu as a derived measurand item. Added the _exptl_absorpt.coefficient_mu_su data item. Renamed _atom_site.tensor_beta to _atom_site_aniso.matrix_beta and updated the associated dREL evaluation methods. The old data name was retained as an alias. Added the _atom_site_aniso.beta_* data items. Reverted _atom_type_scat.versus_stol_list to a text-type to regain compatibility with DDL1 dictionary. Added ATOM_SCAT_VERSUS_STOL to allow for the explicit listing of scattering factor values with respect to sin theta over lambda. Deprecated the _atom_type_scat.versus_stol_list data item. Changed the _type.source attribute of all SU data items to 'Related'. Updated dREL evaluation method of the ATOM_TYPE category. Changed the purpose of _space_group_Wyckoff.id and _valence_ref.id from 'Encode' to 'Key'. Corrected examples of the _chemical.identifier_InChI and _chemical.identifier_InChI_key data items. Updated description of DIFFRN_RADIATION to remove looping reference. Updated the definitions of _diffrn_refln.scale_group_code and _diffrn_scale_group.code definitions to better reflect that _diffrn_scale_group.code is the main data item. Added the deprecation date for multiple aliases that were originally deprecated in the DDL1 version of the dictionary. Added the _atom_site_fract.symmform and _atom_site_aniso.symmform data items. Added _database_code.BIncStrDB (bm). Changed the title of the dictionary to 'CIF_CORE'. Renamed the Head category from 'CIF_CORE' to 'CIF_CORE_HEAD'. Updated the dictionary description. Redefined the _cell_measurement.wavelength data item as a measurand. Added and immediately deprecated the _cell_measurement.wavelength_su data item. Moved the definition of _publ_contact_author data name into a separate data item definition and deprecated it in favour of the _publ_contact_author.name and _publ_contact_author.address data items. ;