cif core
type: Ontology
abstract: CIF core ontology generated from the CIF core definitions at https://raw.githubusercontent.com/COMCIFS/cif_core/master/
version IRI: cif core

atom_TABLE
type: Class
subclass of: Restriction
  all values from: ATOM
  on property: hasSpatialPart
subclass of: Restriction
  on property: hasSpatialDirectPart
  some values from: atom_ROW
subclass of: TABLE

atom_site_TABLE
type: Class
subclass of: Restriction
  all values from: ATOM_SITE
  on property: hasSpatialPart
subclass of: Restriction
  on property: hasSpatialDirectPart
  some values from: atom_site_ROW
subclass of: TABLE

atom_site_aniso_TABLE
type: Class
subclass of: Restriction
  all values from: ATOM_SITE_ANISO
  on property: hasSpatialPart
subclass of: Restriction
  on property: hasSpatialDirectPart
  some values from: atom_site_aniso_ROW
subclass of: TABLE

atom_sites_TABLE
type: Class
subclass of: Restriction
  on property: hasSpatialDirectPart
  some values from: atom_sites_ROW
subclass of: Restriction
  all values from: ATOM_SITES
  on property: hasSpatialPart
subclass of: TABLE

atom_sites_cartn_transform_TABLE
type: Class
subclass of: Restriction
  all values from: ATOM_SITES_CARTN_TRANSFORM
  on property: hasSpatialPart
subclass of: Restriction
  on property: hasSpatialDirectPart
  some values from: atom_sites_cartn_transform_ROW
subclass of: TABLE

atom_sites_fract_transform_TABLE
type: Class
subclass of: Restriction
  all values from: ATOM_SITES_FRACT_TRANSFORM
  on property: hasSpatialPart
subclass of: Restriction
  on property: hasSpatialDirectPart
  some values from: atom_sites_fract_transform_ROW
subclass of: TABLE

atom_type_TABLE
type: Class
subclass of: Restriction
  on property: hasSpatialDirectPart
  some values from: atom_type_ROW
subclass of: Restriction
  all values from: ATOM_TYPE
  on property: hasSpatialPart
subclass of: TABLE

atom_type_scat_TABLE
type: Class
subclass of: Restriction
  on property: hasSpatialDirectPart
  some values from: atom_type_scat_ROW
subclass of: Restriction
  all values from: ATOM_TYPE_SCAT
  on property: hasSpatialPart
subclass of: TABLE

audit_TABLE
type: Class
subclass of: Restriction
  all values from: AUDIT
  on property: hasSpatialPart
subclass of: Restriction
  on property: hasSpatialDirectPart
  some values from: audit_ROW
subclass of: TABLE

audit_author_TABLE
type: Class
subclass of: Restriction
  all values from: AUDIT_AUTHOR
  on property: hasSpatialPart
subclass of: Restriction
  on property: hasSpatialDirectPart
  some values from: audit_author_ROW
subclass of: TABLE

audit_author_role_TABLE
type: Class
subclass of: Restriction
  all values from: AUDIT_AUTHOR_ROLE
  on property: hasSpatialPart
subclass of: Restriction
  on property: hasSpatialDirectPart
  some values from: audit_author_role_ROW
subclass of: TABLE

audit_conform_TABLE
type: Class
subclass of: Restriction
  on property: hasSpatialDirectPart
  some values from: audit_conform_ROW
subclass of: Restriction
  all values from: AUDIT_CONFORM
  on property: hasSpatialPart
subclass of: TABLE

audit_contact_author_TABLE
type: Class
subclass of: Restriction
  all values from: AUDIT_CONTACT_AUTHOR
  on property: hasSpatialPart
subclass of: Restriction
  on property: hasSpatialDirectPart
  some values from: audit_contact_author_ROW
subclass of: TABLE

audit_link_TABLE
type: Class
subclass of: Restriction
  all values from: AUDIT_LINK
  on property: hasSpatialPart
subclass of: Restriction
  on property: hasSpatialDirectPart
  some values from: audit_link_ROW
subclass of: TABLE

audit_support_TABLE
type: Class
subclass of: Restriction
  all values from: AUDIT_SUPPORT
  on property: hasSpatialPart
subclass of: Restriction
  on property: hasSpatialDirectPart
  some values from: audit_support_ROW
subclass of: TABLE

cell_TABLE
type: Class
subclass of: Restriction
  all values from: CELL
  on property: hasSpatialPart
subclass of: Restriction
  on property: hasSpatialDirectPart
  some values from: cell_ROW
subclass of: TABLE

cell_measurement_TABLE
type: Class
subclass of: Restriction
  all values from: CELL_MEASUREMENT
  on property: hasSpatialPart
subclass of: Restriction
  on property: hasSpatialDirectPart
  some values from: cell_measurement_ROW
subclass of: TABLE

cell_measurement_refln_TABLE
type: Class
subclass of: Restriction
  all values from: CELL_MEASUREMENT_REFLN
  on property: hasSpatialPart
subclass of: Restriction
  on property: hasSpatialDirectPart
  some values from: cell_measurement_refln_ROW
subclass of: TABLE

chemical_TABLE
type: Class
subclass of: Restriction
  all values from: CHEMICAL
  on property: hasSpatialPart
subclass of: Restriction
  on property: hasSpatialDirectPart
  some values from: chemical_ROW
subclass of: TABLE

chemical_conn_atom_TABLE
type: Class
subclass of: Restriction
  on property: hasSpatialDirectPart
  some values from: chemical_conn_atom_ROW
subclass of: Restriction
  all values from: CHEMICAL_CONN_ATOM
  on property: hasSpatialPart
subclass of: TABLE

chemical_conn_bond_TABLE
type: Class
subclass of: Restriction
  on property: hasSpatialDirectPart
  some values from: chemical_conn_bond_ROW
subclass of: Restriction
  all values from: CHEMICAL_CONN_BOND
  on property: hasSpatialPart
subclass of: TABLE

chemical_formula_TABLE
type: Class
subclass of: Restriction
  on property: hasSpatialDirectPart
  some values from: chemical_formula_ROW
subclass of: Restriction
  all values from: CHEMICAL_FORMULA
  on property: hasSpatialPart
subclass of: TABLE

cif_core_TABLE
type: Class
subclass of: Restriction
  all values from: CIF_CORE
  on property: hasSpatialPart
subclass of: Restriction
  on property: hasSpatialDirectPart
  some values from: cif_core_ROW
subclass of: TABLE

citation_TABLE
type: Class
subclass of: Restriction
  all values from: CITATION
  on property: hasSpatialPart
subclass of: Restriction
  on property: hasSpatialDirectPart
  some values from: citation_ROW
subclass of: TABLE

citation_author_TABLE
type: Class
subclass of: Restriction
  on property: hasSpatialDirectPart
  some values from: citation_author_ROW
subclass of: Restriction
  all values from: CITATION_AUTHOR
  on property: hasSpatialPart
subclass of: TABLE

citation_editor_TABLE
type: Class
subclass of: Restriction
  on property: hasSpatialDirectPart
  some values from: citation_editor_ROW
subclass of: Restriction
  all values from: CITATION_EDITOR
  on property: hasSpatialPart
subclass of: TABLE

computing_TABLE
type: Class
subclass of: Restriction
  all values from: COMPUTING
  on property: hasSpatialPart
subclass of: Restriction
  on property: hasSpatialDirectPart
  some values from: computing_ROW
subclass of: TABLE

database_TABLE
type: Class
subclass of: Restriction
  on property: hasSpatialDirectPart
  some values from: database_ROW
subclass of: Restriction
  all values from: DATABASE
  on property: hasSpatialPart
subclass of: TABLE

database_code_TABLE
type: Class
subclass of: Restriction
  on property: hasSpatialDirectPart
  some values from: database_code_ROW
subclass of: Restriction
  all values from: DATABASE_CODE
  on property: hasSpatialPart
subclass of: TABLE

database_related_TABLE
type: Class
subclass of: Restriction
  all values from: DATABASE_RELATED
  on property: hasSpatialPart
subclass of: Restriction
  on property: hasSpatialDirectPart
  some values from: database_related_ROW
subclass of: TABLE

diffraction_TABLE
type: Class
subclass of: Restriction
  on property: hasSpatialDirectPart
  some values from: diffraction_ROW
subclass of: Restriction
  all values from: DIFFRACTION
  on property: hasSpatialPart
subclass of: TABLE

diffrn_TABLE
type: Class
subclass of: Restriction
  all values from: DIFFRN
  on property: hasSpatialPart
subclass of: Restriction
  on property: hasSpatialDirectPart
  some values from: diffrn_ROW
subclass of: TABLE

diffrn_attenuator_TABLE
type: Class
subclass of: Restriction
  on property: hasSpatialDirectPart
  some values from: diffrn_attenuator_ROW
subclass of: Restriction
  all values from: DIFFRN_ATTENUATOR
  on property: hasSpatialPart
subclass of: TABLE

diffrn_detector_TABLE
type: Class
subclass of: Restriction
  all values from: DIFFRN_DETECTOR
  on property: hasSpatialPart
subclass of: Restriction
  on property: hasSpatialDirectPart
  some values from: diffrn_detector_ROW
subclass of: TABLE

diffrn_measurement_TABLE
type: Class
subclass of: Restriction
  all values from: DIFFRN_MEASUREMENT
  on property: hasSpatialPart
subclass of: Restriction
  on property: hasSpatialDirectPart
  some values from: diffrn_measurement_ROW
subclass of: TABLE

diffrn_orient_TABLE
type: Class
subclass of: Restriction
  all values from: DIFFRN_ORIENT
  on property: hasSpatialPart
subclass of: Restriction
  on property: hasSpatialDirectPart
  some values from: diffrn_orient_ROW
subclass of: TABLE

diffrn_orient_matrix_TABLE
type: Class
subclass of: Restriction
  on property: hasSpatialDirectPart
  some values from: diffrn_orient_matrix_ROW
subclass of: Restriction
  all values from: DIFFRN_ORIENT_MATRIX
  on property: hasSpatialPart
subclass of: TABLE

diffrn_orient_refln_TABLE
type: Class
subclass of: Restriction
  all values from: DIFFRN_ORIENT_REFLN
  on property: hasSpatialPart
subclass of: Restriction
  on property: hasSpatialDirectPart
  some values from: diffrn_orient_refln_ROW
subclass of: TABLE

diffrn_radiation_TABLE
type: Class
subclass of: Restriction
  on property: hasSpatialDirectPart
  some values from: diffrn_radiation_ROW
subclass of: Restriction
  all values from: DIFFRN_RADIATION
  on property: hasSpatialPart
subclass of: TABLE

diffrn_radiation_wavelength_TABLE
type: Class
subclass of: Restriction
  all values from: DIFFRN_RADIATION_WAVELENGTH
  on property: hasSpatialPart
subclass of: Restriction
  on property: hasSpatialDirectPart
  some values from: diffrn_radiation_wavelength_ROW
subclass of: TABLE

diffrn_refln_TABLE
type: Class
subclass of: Restriction
  on property: hasSpatialDirectPart
  some values from: diffrn_refln_ROW
subclass of: Restriction
  all values from: DIFFRN_REFLN
  on property: hasSpatialPart
subclass of: TABLE

diffrn_reflns_TABLE
type: Class
subclass of: Restriction
  all values from: DIFFRN_REFLNS
  on property: hasSpatialPart
subclass of: Restriction
  on property: hasSpatialDirectPart
  some values from: diffrn_reflns_ROW
subclass of: TABLE

diffrn_reflns_class_TABLE
type: Class
subclass of: Restriction
  all values from: DIFFRN_REFLNS_CLASS
  on property: hasSpatialPart
subclass of: Restriction
  on property: hasSpatialDirectPart
  some values from: diffrn_reflns_class_ROW
subclass of: TABLE

diffrn_reflns_transf_matrix_TABLE
type: Class
subclass of: Restriction
  on property: hasSpatialDirectPart
  some values from: diffrn_reflns_transf_matrix_ROW
subclass of: Restriction
  all values from: DIFFRN_REFLNS_TRANSF_MATRIX
  on property: hasSpatialPart
subclass of: TABLE

diffrn_scale_group_TABLE
type: Class
subclass of: Restriction
  all values from: DIFFRN_SCALE_GROUP
  on property: hasSpatialPart
subclass of: Restriction
  on property: hasSpatialDirectPart
  some values from: diffrn_scale_group_ROW
subclass of: TABLE

diffrn_source_TABLE
type: Class
subclass of: Restriction
  on property: hasSpatialDirectPart
  some values from: diffrn_source_ROW
subclass of: Restriction
  all values from: DIFFRN_SOURCE
  on property: hasSpatialPart
subclass of: TABLE

diffrn_standard_TABLE
type: Class
subclass of: Restriction
  on property: hasSpatialDirectPart
  some values from: diffrn_standard_ROW
subclass of: Restriction
  all values from: DIFFRN_STANDARD
  on property: hasSpatialPart
subclass of: TABLE

diffrn_standard_refln_TABLE
type: Class
subclass of: Restriction
  on property: hasSpatialDirectPart
  some values from: diffrn_standard_refln_ROW
subclass of: Restriction
  all values from: DIFFRN_STANDARD_REFLN
  on property: hasSpatialPart
subclass of: TABLE

display_TABLE
type: Class
subclass of: Restriction
  on property: hasSpatialDirectPart
  some values from: display_ROW
subclass of: Restriction
  all values from: DISPLAY
  on property: hasSpatialPart
subclass of: TABLE

display_colour_TABLE
type: Class
subclass of: Restriction
  all values from: DISPLAY_COLOUR
  on property: hasSpatialPart
subclass of: Restriction
  on property: hasSpatialDirectPart
  some values from: display_colour_ROW
subclass of: TABLE

exptl_TABLE
type: Class
subclass of: Restriction
  all values from: EXPTL
  on property: hasSpatialPart
subclass of: Restriction
  on property: hasSpatialDirectPart
  some values from: exptl_ROW
subclass of: TABLE

exptl_absorpt_TABLE
type: Class
subclass of: Restriction
  all values from: EXPTL_ABSORPT
  on property: hasSpatialPart
subclass of: Restriction
  on property: hasSpatialDirectPart
  some values from: exptl_absorpt_ROW
subclass of: TABLE

exptl_crystal_TABLE
type: Class
subclass of: Restriction
  on property: hasSpatialDirectPart
  some values from: exptl_crystal_ROW
subclass of: Restriction
  all values from: EXPTL_CRYSTAL
  on property: hasSpatialPart
subclass of: TABLE

exptl_crystal_appearance_TABLE
type: Class
subclass of: Restriction
  on property: hasSpatialDirectPart
  some values from: exptl_crystal_appearance_ROW
subclass of: Restriction
  all values from: EXPTL_CRYSTAL_APPEARANCE
  on property: hasSpatialPart
subclass of: TABLE

exptl_crystal_face_TABLE
type: Class
subclass of: Restriction
  on property: hasSpatialDirectPart
  some values from: exptl_crystal_face_ROW
subclass of: Restriction
  all values from: EXPTL_CRYSTAL_FACE
  on property: hasSpatialPart
subclass of: TABLE

function_TABLE
type: Class
subclass of: Restriction
  on property: hasSpatialDirectPart
  some values from: function_ROW
subclass of: Restriction
  all values from: FUNCTION
  on property: hasSpatialPart
subclass of: TABLE

geom_TABLE
type: Class
subclass of: Restriction
  on property: hasSpatialDirectPart
  some values from: geom_ROW
subclass of: Restriction
  all values from: GEOM
  on property: hasSpatialPart
subclass of: TABLE

geom_angle_TABLE
type: Class
subclass of: Restriction
  on property: hasSpatialDirectPart
  some values from: geom_angle_ROW
subclass of: Restriction
  all values from: GEOM_ANGLE
  on property: hasSpatialPart
subclass of: TABLE

geom_bond_TABLE
type: Class
subclass of: Restriction
  on property: hasSpatialDirectPart
  some values from: geom_bond_ROW
subclass of: Restriction
  all values from: GEOM_BOND
  on property: hasSpatialPart
subclass of: TABLE

geom_contact_TABLE
type: Class
subclass of: Restriction
  on property: hasSpatialDirectPart
  some values from: geom_contact_ROW
subclass of: Restriction
  all values from: GEOM_CONTACT
  on property: hasSpatialPart
subclass of: TABLE

geom_hbond_TABLE
type: Class
subclass of: Restriction
  on property: hasSpatialDirectPart
  some values from: geom_hbond_ROW
subclass of: Restriction
  all values from: GEOM_HBOND
  on property: hasSpatialPart
subclass of: TABLE

geom_torsion_TABLE
type: Class
subclass of: Restriction
  all values from: GEOM_TORSION
  on property: hasSpatialPart
subclass of: Restriction
  on property: hasSpatialDirectPart
  some values from: geom_torsion_ROW
subclass of: TABLE

journal_TABLE
type: Class
subclass of: Restriction
  all values from: JOURNAL
  on property: hasSpatialPart
subclass of: Restriction
  on property: hasSpatialDirectPart
  some values from: journal_ROW
subclass of: TABLE

journal_coeditor_TABLE
type: Class
subclass of: Restriction
  on property: hasSpatialDirectPart
  some values from: journal_coeditor_ROW
subclass of: Restriction
  all values from: JOURNAL_COEDITOR
  on property: hasSpatialPart
subclass of: TABLE

journal_date_TABLE
type: Class
subclass of: Restriction
  on property: hasSpatialDirectPart
  some values from: journal_date_ROW
subclass of: Restriction
  all values from: JOURNAL_DATE
  on property: hasSpatialPart
subclass of: TABLE

journal_index_TABLE
type: Class
subclass of: Restriction
  on property: hasSpatialDirectPart
  some values from: journal_index_ROW
subclass of: Restriction
  all values from: JOURNAL_INDEX
  on property: hasSpatialPart
subclass of: TABLE

journal_techeditor_TABLE
type: Class
subclass of: Restriction
  all values from: JOURNAL_TECHEDITOR
  on property: hasSpatialPart
subclass of: Restriction
  on property: hasSpatialDirectPart
  some values from: journal_techeditor_ROW
subclass of: TABLE

model_TABLE
type: Class
subclass of: Restriction
  all values from: MODEL
  on property: hasSpatialPart
subclass of: Restriction
  on property: hasSpatialDirectPart
  some values from: model_ROW
subclass of: TABLE

model_site_TABLE
type: Class
subclass of: Restriction
  all values from: MODEL_SITE
  on property: hasSpatialPart
subclass of: Restriction
  on property: hasSpatialDirectPart
  some values from: model_site_ROW
subclass of: TABLE

publ_TABLE
type: Class
subclass of: Restriction
  on property: hasSpatialDirectPart
  some values from: publ_ROW
subclass of: Restriction
  all values from: PUBL
  on property: hasSpatialPart
subclass of: TABLE

publ_author_TABLE
type: Class
subclass of: Restriction
  all values from: PUBL_AUTHOR
  on property: hasSpatialPart
subclass of: Restriction
  on property: hasSpatialDirectPart
  some values from: publ_author_ROW
subclass of: TABLE

publ_body_TABLE
type: Class
subclass of: Restriction
  on property: hasSpatialDirectPart
  some values from: publ_body_ROW
subclass of: Restriction
  all values from: PUBL_BODY
  on property: hasSpatialPart
subclass of: TABLE

publ_contact_author_TABLE
type: Class
subclass of: Restriction
  all values from: PUBL_CONTACT_AUTHOR
  on property: hasSpatialPart
subclass of: Restriction
  on property: hasSpatialDirectPart
  some values from: publ_contact_author_ROW
subclass of: TABLE

publ_manuscript_TABLE
type: Class
subclass of: Restriction
  all values from: PUBL_MANUSCRIPT
  on property: hasSpatialPart
subclass of: Restriction
  on property: hasSpatialDirectPart
  some values from: publ_manuscript_ROW
subclass of: TABLE

publ_manuscript_incl_extra_TABLE
type: Class
subclass of: Restriction
  on property: hasSpatialDirectPart
  some values from: publ_manuscript_incl_extra_ROW
subclass of: Restriction
  all values from: PUBL_MANUSCRIPT_INCL_EXTRA
  on property: hasSpatialPart
subclass of: TABLE

publ_requested_TABLE
type: Class
subclass of: Restriction
  all values from: PUBL_REQUESTED
  on property: hasSpatialPart
subclass of: Restriction
  on property: hasSpatialDirectPart
  some values from: publ_requested_ROW
subclass of: TABLE

publ_section_TABLE
type: Class
subclass of: Restriction
  on property: hasSpatialDirectPart
  some values from: publ_section_ROW
subclass of: Restriction
  all values from: PUBL_SECTION
  on property: hasSpatialPart
subclass of: TABLE

publication_TABLE
type: Class
subclass of: Restriction
  on property: hasSpatialDirectPart
  some values from: publication_ROW
subclass of: Restriction
  all values from: PUBLICATION
  on property: hasSpatialPart
subclass of: TABLE

refine_TABLE
type: Class
subclass of: Restriction
  on property: hasSpatialDirectPart
  some values from: refine_ROW
subclass of: Restriction
  all values from: REFINE
  on property: hasSpatialPart
subclass of: TABLE

refine_diff_TABLE
type: Class
subclass of: Restriction
  all values from: REFINE_DIFF
  on property: hasSpatialPart
subclass of: Restriction
  on property: hasSpatialDirectPart
  some values from: refine_diff_ROW
subclass of: TABLE

refine_ls_TABLE
type: Class
subclass of: Restriction
  on property: hasSpatialDirectPart
  some values from: refine_ls_ROW
subclass of: Restriction
  all values from: REFINE_LS
  on property: hasSpatialPart
subclass of: TABLE

refine_ls_class_TABLE
type: Class
subclass of: Restriction
  on property: hasSpatialDirectPart
  some values from: refine_ls_class_ROW
subclass of: Restriction
  all values from: REFINE_LS_CLASS
  on property: hasSpatialPart
subclass of: TABLE

refln_TABLE
type: Class
subclass of: Restriction
  all values from: REFLN
  on property: hasSpatialPart
subclass of: Restriction
  on property: hasSpatialDirectPart
  some values from: refln_ROW
subclass of: TABLE

reflns_TABLE
type: Class
subclass of: Restriction
  all values from: REFLNS
  on property: hasSpatialPart
subclass of: Restriction
  on property: hasSpatialDirectPart
  some values from: reflns_ROW
subclass of: TABLE

reflns_class_TABLE
type: Class
subclass of: Restriction
  all values from: REFLNS_CLASS
  on property: hasSpatialPart
subclass of: Restriction
  on property: hasSpatialDirectPart
  some values from: reflns_class_ROW
subclass of: TABLE

reflns_scale_TABLE
type: Class
subclass of: Restriction
  on property: hasSpatialDirectPart
  some values from: reflns_scale_ROW
subclass of: Restriction
  all values from: REFLNS_SCALE
  on property: hasSpatialPart
subclass of: TABLE

reflns_shell_TABLE
type: Class
subclass of: Restriction
  all values from: REFLNS_SHELL
  on property: hasSpatialPart
subclass of: Restriction
  on property: hasSpatialDirectPart
  some values from: reflns_shell_ROW
subclass of: TABLE

space_group_TABLE
type: Class
subclass of: Restriction
  all values from: SPACE_GROUP
  on property: hasSpatialPart
subclass of: Restriction
  on property: hasSpatialDirectPart
  some values from: space_group_ROW
subclass of: TABLE

space_group_generator_TABLE
type: Class
subclass of: Restriction
  all values from: SPACE_GROUP_GENERATOR
  on property: hasSpatialPart
subclass of: Restriction
  on property: hasSpatialDirectPart
  some values from: space_group_generator_ROW
subclass of: TABLE

space_group_symop_TABLE
type: Class
subclass of: Restriction
  all values from: SPACE_GROUP_SYMOP
  on property: hasSpatialPart
subclass of: Restriction
  on property: hasSpatialDirectPart
  some values from: space_group_symop_ROW
subclass of: TABLE

space_group_wyckoff_TABLE
type: Class
subclass of: Restriction
  on property: hasSpatialDirectPart
  some values from: space_group_wyckoff_ROW
subclass of: Restriction
  all values from: SPACE_GROUP_WYCKOFF
  on property: hasSpatialPart
subclass of: TABLE

structure_TABLE
type: Class
subclass of: Restriction
  on property: hasSpatialDirectPart
  some values from: structure_ROW
subclass of: Restriction
  all values from: STRUCTURE
  on property: hasSpatialPart
subclass of: TABLE

valence_TABLE
type: Class
subclass of: Restriction
  all values from: VALENCE
  on property: hasSpatialPart
subclass of: Restriction
  on property: hasSpatialDirectPart
  some values from: valence_ROW
subclass of: TABLE

valence_param_TABLE
type: Class
subclass of: Restriction
  all values from: VALENCE_PARAM
  on property: hasSpatialPart
subclass of: Restriction
  on property: hasSpatialDirectPart
  some values from: valence_param_ROW
subclass of: TABLE

valence_ref_TABLE
type: Class
subclass of: Restriction
  on property: hasSpatialDirectPart
  some values from: valence_ref_ROW
subclass of: Restriction
  all values from: VALENCE_REF
  on property: hasSpatialPart
subclass of: TABLE

cif top
type: Ontology
abstract: The top-level of the CIF domain ontology. It tries to ahead to the CIF methods dictionary definition language (DDLm) available on https://github.com/COMCIFS/cif_core.
creator: Casper Welzel Andersen, EPFL
creator: Emanuele Ghedini, University of Bologne
creator: Francesca Lønstad Bleken, SINTEF
creator: James Hester
creator: Jesper Friis, SINTEF
creator: Saulius Gražulis
creator: Stuart Chalk
license: https://creativecommons.org/licenses/by/4.0/legalcode
version IRI: cif top

ByReference
type: Class
comment: The contents have the same form as those of the attribute referenced by '_type.contents_referenced_id'.
subclass of: Text

CIF_DATA
type: Class
comment: A class representing the content of a CIF file.
subclass of: Restriction
  on property: hasSpatialDirectPart
  some values from: CIF_DATA_BLOCK
subclass of: CIF

COLUMN
type: Class
subclass of: Restriction
  on property: hasSpatialDirectPart
  some values from: DATA_VALUE
subclass of: DATA_ITEMS

Dimension
type: Class
comment: Size of an Array/Matrix/List expressed as a text string. The text string itself consists of zero or more non-negative integers separated by commas placed within bounding square brackets. Empty square brackets represent a list of unknown size.
subclass of: Text

Name
type: Class
comment: Case-insensitive sequence of ASCII alpha-numeric characters or underscore.
subclass of: Code

Range
type: Class
comment: Inclusive range of numerical values min:max.
subclass of: Restriction
  on class: Real
  on property: hasSpatialDirectPart
  qualified cardinality: 2
subclass of: Single

Uri
type: Class
comment: Uniform Resource Identifier reference as defined in RFC 3986 Section 4.1.
subclass of: Restriction
  on data range: anyURI
  on property: hasUriData
  qualified cardinality: 1
subclass of: Single

Version
type: Class
comment: Version digit string of the form "<major>.<version>.<update>".
subclass of: Text

_dimension
type: AnnotationProperty
example: [3,4]
comment: Correspond to the '_type.dimension' data item.
comment: Size of an Array/Matrix/List expressed as a text string. The text string itself consists of zero or more non-negative integers separated by commas placed within bounding square brackets. Empty square brackets represent a list of unknown size.

_name
type: AnnotationProperty
comment: Name associated with a data item.
domain: type
range: string

_datatype
type: AnnotationProperty
comment: Correspond to the '_type.contents' data item.
comment: Type of CIF data value.

_unit
type: AnnotationProperty
comment: Unit accociated to a data item.
domain: type
range: string

example
type: AnnotationProperty
comment: Illustrative example of how the entity is used.
sub property of: comment

ATOM
type: Class
comment: The CATEGORY of data items used to describe atomic information used in crystallographic structure studies.
subclass of: CATEGORY

ATOM_SITE
type: Class
comment: The CATEGORY of data items used to describe atom site information used in crystallographic structure studies.
subclass of: CATEGORY
disjoint union of: atom_site.refinement_flags_occupancy
disjoint union of: atom_site.Cartn_xyz
disjoint union of: atom_site.B_equiv_geom_mean_su
disjoint union of: atom_site.description
disjoint union of: atom_site.U_equiv_geom_mean
disjoint union of: atom_site.label_component_1
disjoint union of: atom_site.fract_xyz
disjoint union of: atom_site.disorder_assembly
disjoint union of: atom_site.disorder_group
disjoint union of: atom_site.calc_attached_atom
disjoint union of: atom_site.label_component_4
disjoint union of: atom_site.B_iso_or_equiv
disjoint union of: atom_site.type_symbol
disjoint union of: atom_site.Cartn_y
disjoint union of: atom_site.constraints
disjoint union of: atom_site.refinement_flags
disjoint union of: atom_site.B_iso_or_equiv_su
disjoint union of: atom_site.label_component_3
disjoint union of: atom_site.label_component_5
disjoint union of: atom_site.fract_y
disjoint union of: atom_site.Cartn_x_su
disjoint union of: atom_site.occupancy
disjoint union of: atom_site.restraints
disjoint union of: atom_site.fract_z_su
disjoint union of: atom_site.label
disjoint union of: atom_site.chemical_conn_number
disjoint union of: atom_site.U_iso_or_equiv_su
disjoint union of: atom_site.refinement_flags_posn
disjoint union of: atom_site.refinement_flags_adp
disjoint union of: atom_site.U_iso_or_equiv
disjoint union of: atom_site.attached_hydrogens
disjoint union of: atom_site.Cartn_z
disjoint union of: atom_site.tensor_beta
disjoint union of: atom_site.fract_x
disjoint union of: atom_site.adp_type
disjoint union of: atom_site.B_equiv_geom_mean
disjoint union of: atom_site.Cartn_x
disjoint union of: atom_site.U_equiv_geom_mean_su
disjoint union of: atom_site.Cartn_y_su
disjoint union of: atom_site.occupancy_su
disjoint union of: atom_site.fract_y_su
disjoint union of: atom_site.fract_x_su
disjoint union of: atom_site.label_component_0
disjoint union of: atom_site.calc_flag
disjoint union of: atom_site.site_symmetry_order
disjoint union of: atom_site.label_component_2
disjoint union of: atom_site.Cartn_z_su
disjoint union of: atom_site.fract_z
disjoint union of: atom_site.site_symmetry_multiplicity
disjoint union of: atom_site.Wyckoff_symbol
disjoint union of: atom_site.label_component_6

ATOM_SITES
type: Class
comment: The CATEGORY of data items used to describe information which applies to all atom sites in a crystal structure.
subclass of: CATEGORY
disjoint union of: atom_sites.solution_hydrogens
disjoint union of: atom_sites.solution_secondary
disjoint union of: atom_sites.solution_primary
disjoint union of: atom_sites.special_details

ATOM_SITES_CARTN_TRANSFORM
type: Class
comment: 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.
subclass of: CATEGORY
disjoint union of: atom_sites_Cartn_transform.mat_11
disjoint union of: atom_sites_Cartn_transform.matrix
disjoint union of: atom_sites_Cartn_transform.mat_22
disjoint union of: atom_sites_Cartn_transform.mat_31
disjoint union of: atom_sites_Cartn_transform.mat_13
disjoint union of: atom_sites_Cartn_transform.mat_23
disjoint union of: atom_sites_Cartn_transform.vec_1
disjoint union of: atom_sites_Cartn_transform.mat_12
disjoint union of: atom_sites_Cartn_transform.mat_33
disjoint union of: atom_sites_Cartn_transform.mat_32
disjoint union of: atom_sites_Cartn_transform.vector
disjoint union of: atom_sites_Cartn_transform.vec_2
disjoint union of: atom_sites_Cartn_transform.vec_3
disjoint union of: atom_sites_Cartn_transform.axes
disjoint union of: atom_sites_Cartn_transform.mat_21

ATOM_SITES_FRACT_TRANSFORM
type: Class
comment: 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.
subclass of: CATEGORY
disjoint union of: atom_sites_fract_transform.mat_22
disjoint union of: atom_sites_fract_transform.mat_21
disjoint union of: atom_sites_fract_transform.mat_11
disjoint union of: atom_sites_fract_transform.axes
disjoint union of: atom_sites_fract_transform.vec_3
disjoint union of: atom_sites_fract_transform.vector
disjoint union of: atom_sites_fract_transform.matrix
disjoint union of: atom_sites_fract_transform.vec_2
disjoint union of: atom_sites_fract_transform.mat_23
disjoint union of: atom_sites_fract_transform.vec_1
disjoint union of: atom_sites_fract_transform.mat_32
disjoint union of: atom_sites_fract_transform.mat_13
disjoint union of: atom_sites_fract_transform.mat_33
disjoint union of: atom_sites_fract_transform.mat_31
disjoint union of: atom_sites_fract_transform.mat_12

ATOM_SITE_ANISO
type: Class
comment: The CATEGORY of data items used to describe the anisotropic thermal parameters of the atomic sites in a crystal structure.
subclass of: CATEGORY
disjoint union of: atom_site_aniso.U_23_su
disjoint union of: atom_site_aniso.U_13_su
disjoint union of: atom_site_aniso.U_11_su
disjoint union of: atom_site_aniso.ratio
disjoint union of: atom_site_aniso.B_13
disjoint union of: atom_site_aniso.U_22_su
disjoint union of: atom_site_aniso.U_12
disjoint union of: atom_site_aniso.B_33_su
disjoint union of: atom_site_aniso.B_11
disjoint union of: atom_site_aniso.U_33_su
disjoint union of: atom_site_aniso.U_12_su
disjoint union of: atom_site_aniso.label
disjoint union of: atom_site_aniso.matrix_B
disjoint union of: atom_site_aniso.B_23
disjoint union of: atom_site_aniso.B_11_su
disjoint union of: atom_site_aniso.type_symbol
disjoint union of: atom_site_aniso.U_33
disjoint union of: atom_site_aniso.B_23_su
disjoint union of: atom_site_aniso.B_12
disjoint union of: atom_site_aniso.B_22
disjoint union of: atom_site_aniso.U_22
disjoint union of: atom_site_aniso.B_22_su
disjoint union of: atom_site_aniso.U_13
disjoint union of: atom_site_aniso.B_12_su
disjoint union of: atom_site_aniso.matrix_U
disjoint union of: atom_site_aniso.B_33
disjoint union of: atom_site_aniso.U_11
disjoint union of: atom_site_aniso.B_13_su
disjoint union of: atom_site_aniso.U_23

ATOM_TYPE
type: Class
comment: The CATEGORY of data items used to describe atomic type information used in crystallographic structure studies.
subclass of: CATEGORY
disjoint union of: atom_type.atomic_mass
disjoint union of: atom_type.key
disjoint union of: atom_type.electron_count
disjoint union of: atom_type.display_colour
disjoint union of: atom_type.oxidation_number
disjoint union of: atom_type.radius_bond
disjoint union of: atom_type.atomic_number
disjoint union of: atom_type.radius_contact
disjoint union of: atom_type.description
disjoint union of: atom_type.number_in_cell
disjoint union of: atom_type.symbol
disjoint union of: atom_type.analytical_mass_percent
disjoint union of: atom_type.element_symbol

ATOM_TYPE_SCAT
type: Class
comment: The CATEGORY of data items used to describe atomic scattering information used in crystallographic structure studies.
subclass of: CATEGORY
disjoint union of: atom_type_scat.length_neutron
disjoint union of: atom_type_scat.Cromer_Mann_a2
disjoint union of: atom_type_scat.Cromer_Mann_a1
disjoint union of: atom_type_scat.source
disjoint union of: atom_type_scat.hi_ang_Fox_c1
disjoint union of: atom_type_scat.Cromer_Mann_coeffs
disjoint union of: atom_type_scat.Cromer_Mann_b3
disjoint union of: atom_type_scat.Cromer_Mann_b4
disjoint union of: atom_type_scat.Cromer_Mann_b1
disjoint union of: atom_type_scat.dispersion_source
disjoint union of: atom_type_scat.hi_ang_Fox_c3
disjoint union of: atom_type_scat.dispersion_imag_mo
disjoint union of: atom_type_scat.hi_ang_Fox_c2
disjoint union of: atom_type_scat.hi_ang_Fox_coeffs
disjoint union of: atom_type_scat.dispersion_real_mo
disjoint union of: atom_type_scat.Cromer_Mann_b2
disjoint union of: atom_type_scat.hi_ang_Fox_c0
disjoint union of: atom_type_scat.dispersion_real_cu
disjoint union of: atom_type_scat.symbol
disjoint union of: atom_type_scat.Cromer_Mann_a3
disjoint union of: atom_type_scat.dispersion_real
disjoint union of: atom_type_scat.Cromer_Mann_c
disjoint union of: atom_type_scat.dispersion_imag_cu
disjoint union of: atom_type_scat.Cromer_Mann_a4
disjoint union of: atom_type_scat.dispersion
disjoint union of: atom_type_scat.dispersion_imag
disjoint union of: atom_type_scat.versus_stol_list

AUDIT
type: Class
comment: The CATEGORY of data items used to record details about the creation and subsequent updating of the data block.
subclass of: CATEGORY
disjoint union of: audit.block_code
disjoint union of: audit.update_record
disjoint union of: audit.block_doi
disjoint union of: audit.creation_method
disjoint union of: audit.schema
disjoint union of: audit.creation_date

AUDIT_AUTHOR
type: Class
comment: The CATEGORY of data items used for author(s) details.
subclass of: CATEGORY
disjoint union of: audit_author.address
disjoint union of: audit_author.name
disjoint union of: audit_author.id_orcid
disjoint union of: audit_author.id

AUDIT_AUTHOR_ROLE
type: Class
comment: The CATEGORY of data items used to describe the role that authors took in the production of the dataset.
subclass of: CATEGORY
disjoint union of: audit_author_role.special_details
disjoint union of: audit_author_role.id
disjoint union of: audit_author_role.role

AUDIT_CONFORM
type: Class
comment: The CATEGORY of data items used describe dictionary versions by which data names in the current data block are conformant.
subclass of: CATEGORY
disjoint union of: audit_conform.dict_version
disjoint union of: audit_conform.dict_location
disjoint union of: audit_conform.dict_name

AUDIT_CONTACT_AUTHOR
type: Class
comment: The CATEGORY of data items used for contact author(s) details.
subclass of: CATEGORY
disjoint union of: audit_contact_author.address
disjoint union of: audit_contact_author.email
disjoint union of: audit_contact_author.id
disjoint union of: audit_contact_author.fax
disjoint union of: audit_contact_author.phone
disjoint union of: audit_contact_author.name

AUDIT_LINK
type: Class
comment: The CATEGORY of data items used to record details about the relationships between data blocks in the current CIF.
subclass of: CATEGORY
disjoint union of: audit_link.block_description
disjoint union of: audit_link.block_code

AUDIT_SUPPORT
type: Class
comment: Data items in the AUDIT_SUPPORT category record details about the funding support for the data collected and analysed in the data set.
subclass of: CATEGORY
disjoint union of: audit_support.award_type
disjoint union of: audit_support.id
disjoint union of: audit_support.funding_organization_doi
disjoint union of: audit_support.funding_organization
disjoint union of: audit_support.award_number
disjoint union of: audit_support.award_recipient

CELL
type: Class
comment: The CATEGORY of data items used to describe the parameters of the crystal unit cell and their measurement.
subclass of: CATEGORY
disjoint union of: cell.reciprocal_angle_beta_su
disjoint union of: cell.reciprocal_vector_c
disjoint union of: cell.reciprocal_vector_a
disjoint union of: cell.length_c_su
disjoint union of: cell.length_c
disjoint union of: cell.reciprocal_angle_alpha_su
disjoint union of: cell.length_a_su
disjoint union of: cell.length_b_su
disjoint union of: cell.volume_su
disjoint union of: cell.angle_gamma
disjoint union of: cell.convert_Uiso_to_Uij
disjoint union of: cell.reciprocal_length_c_su
disjoint union of: cell.angle_beta
disjoint union of: cell.reciprocal_length_a
disjoint union of: cell.atomic_mass
disjoint union of: cell.reciprocal_vector_b
disjoint union of: cell.reciprocal_length_a_su
disjoint union of: cell.convert_Uij_to_betaij
disjoint union of: cell.formula_units_Z
disjoint union of: cell.angle_alpha
disjoint union of: cell.vector_c
disjoint union of: cell.angle_alpha_su
disjoint union of: cell.special_details
disjoint union of: cell.reciprocal_metric_tensor
disjoint union of: cell.length_b
disjoint union of: cell.metric_tensor
disjoint union of: cell.length_a
disjoint union of: cell.reciprocal_length_b
disjoint union of: cell.reciprocal_angle_gamma
disjoint union of: cell.orthogonal_matrix
disjoint union of: cell.reciprocal_orthogonal_matrix
disjoint union of: cell.angle_beta_su
disjoint union of: cell.vector_b
disjoint union of: cell.reciprocal_angle_gamma_su
disjoint union of: cell.reciprocal_angle_alpha
disjoint union of: cell.reciprocal_length_b_su
disjoint union of: cell.reciprocal_length_c
disjoint union of: cell.volume
disjoint union of: cell.reciprocal_angle_beta
disjoint union of: cell.angle_gamma_su
disjoint union of: cell.vector_a

CELL_MEASUREMENT
type: Class
comment: The CATEGORY of data items used to describe the angles between the axes in the crystal unit cell.
subclass of: CATEGORY
disjoint union of: cell_measurement.wavelength
disjoint union of: cell_measurement.theta_max
disjoint union of: cell_measurement.temperature_su
disjoint union of: cell_measurement.theta_min
disjoint union of: cell_measurement.reflns_used
disjoint union of: cell_measurement.pressure
disjoint union of: cell_measurement.pressure_su
disjoint union of: cell_measurement.radiation
disjoint union of: cell_measurement.temperature

CELL_MEASUREMENT_REFLN
type: Class
comment: The CATEGORY of data items used to describe the reflection data used in the measurement of the crystal unit cell.
subclass of: CATEGORY
disjoint union of: cell_measurement_refln.index_k
disjoint union of: cell_measurement_refln.index_h
disjoint union of: cell_measurement_refln.index_l
disjoint union of: cell_measurement_refln.hkl
disjoint union of: cell_measurement_refln.theta

CHEMICAL
type: Class
comment: 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.
subclass of: CATEGORY
disjoint union of: chemical.temperature_sublimation_gt
disjoint union of: chemical.melting_point
disjoint union of: chemical.name_common
disjoint union of: chemical.optical_rotation
disjoint union of: chemical.identifier_inchi_version
disjoint union of: chemical.melting_point_gt
disjoint union of: chemical.name_systematic
disjoint union of: chemical.temperature_decomposition_su
disjoint union of: chemical.properties_biological
disjoint union of: chemical.temperature_decomposition_lt
disjoint union of: chemical.temperature_decomposition_gt
disjoint union of: chemical.compound_source
disjoint union of: chemical.absolute_configuration
disjoint union of: chemical.identifier_inchi
disjoint union of: chemical.enantioexcess_bulk_technique
disjoint union of: chemical.temperature_sublimation
disjoint union of: chemical.identifier_inchi_key
disjoint union of: chemical.temperature_sublimation_lt
disjoint union of: chemical.properties_physical
disjoint union of: chemical.temperature_sublimation_su
disjoint union of: chemical.enantioexcess_crystal
disjoint union of: chemical.temperature_decomposition
disjoint union of: chemical.enantioexcess_crystal_technique
disjoint union of: chemical.name_structure_type
disjoint union of: chemical.name_mineral
disjoint union of: chemical.enantioexcess_bulk
disjoint union of: chemical.melting_point_lt

CHEMICAL_CONN_ATOM
type: Class
comment: 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.
subclass of: CATEGORY
disjoint union of: chemical_conn_atom.display_y
disjoint union of: chemical_conn_atom.type_symbol
disjoint union of: chemical_conn_atom.display_x
disjoint union of: chemical_conn_atom.NH
disjoint union of: chemical_conn_atom.number
disjoint union of: chemical_conn_atom.NCA
disjoint union of: chemical_conn_atom.charge

CHEMICAL_CONN_BOND
type: Class
comment: 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.
subclass of: CATEGORY
disjoint union of: chemical_conn_bond.type
disjoint union of: chemical_conn_bond.id
disjoint union of: chemical_conn_bond.atom_1
disjoint union of: chemical_conn_bond.distance
disjoint union of: chemical_conn_bond.atom_2

CHEMICAL_FORMULA
type: Class
comment: The CATEGORY of data items which specify the composition and chemical properties of the compound. The formula data items must agree with those that specify the density, unit-cell and Z values. The following rules apply to the construction of the data items _chemical_formula.analytical, *.structural and *.sum. For the data item *.moiety the formula construction is broken up into residues or moieties, i.e. groups of atoms that form a molecular unit or molecular ion. The rules given below apply within each moiety but different requirements apply to the way that moieties are connected (see _chemical_formula.moiety). 1. Only recognized element symbols may be used. 2. Each element symbol is followed by a 'count' number. A count of '1' may be omitted. 3. A space or parenthesis must separate each cluster of (element symbol + count). 4. Where a group of elements is enclosed in parentheses, the multiplier for the group must follow the closing parentheses. That is, all element and group multipliers are assumed to be printed as subscripted numbers. [An exception to this rule exists for *.moiety formulae where pre- and post-multipliers are permitted for molecular units]. 5. Unless the elements are ordered in a manner that corresponds to their chemical structure, as in _chemical_formula.structural, the order of the elements within any group or moiety depends on whether or not carbon is present. If carbon is present, the order should be: C, then H, then the other elements in alphabetical order of their symbol. If carbon is not present, the elements are listed purely in alphabetic order of their symbol. This is the 'Hill' system used by Chemical Abstracts. This ordering is used in _chemical_formula.moiety and _chemical_formula.sum. _chemical_formula.iupac '[Mo (C O)4 (C18 H33 P)2]' _chemical_formula.moiety 'C40 H66 Mo O4 P2' _chemical_formula.structural '((C O)4 (P (C6 H11)3)2)Mo' _chemical_formula.sum 'C40 H66 Mo O4 P2' _chemical_formula.weight 768.81
subclass of: CATEGORY
disjoint union of: chemical_formula.sum
disjoint union of: chemical_formula.weight
disjoint union of: chemical_formula.weight_meas
disjoint union of: chemical_formula.iupac
disjoint union of: chemical_formula.moiety
disjoint union of: chemical_formula.structural
disjoint union of: chemical_formula.analytical

CIF_CORE
type: Class
comment: The CIF_CORE group contains the definitions of data items that are common to all domains of crystallographic studies.
subclass of: CATEGORY

CITATION
type: Class
comment: Data items in the CITATION category record details about the literature cited as being relevant to the contents of the data block.
subclass of: CATEGORY
disjoint union of: citation.book_id_ISBN
disjoint union of: citation.database_id_Medline
disjoint union of: citation.journal_issue
disjoint union of: citation.journal_full
disjoint union of: citation.journal_volume
disjoint union of: citation.special_details
disjoint union of: citation.journal_id_ASTM
disjoint union of: citation.book_title
disjoint union of: citation.journal_id_ISSN
disjoint union of: citation.id
disjoint union of: citation.book_publisher
disjoint union of: citation.journal_abbrev
disjoint union of: citation.year
disjoint union of: citation.country
disjoint union of: citation.title
disjoint union of: citation.page_first
disjoint union of: citation.coordinate_linkage
disjoint union of: citation.database_id_CSD
disjoint union of: citation.doi
disjoint union of: citation.publisher
disjoint union of: citation.abstract_id_CAS
disjoint union of: citation.journal_id_CSD
disjoint union of: citation.page_last
disjoint union of: citation.book_publisher_city
disjoint union of: citation.abstract
disjoint union of: citation.language

CITATION_AUTHOR
type: Class
comment: Category of items describing citation author(s) details.
subclass of: CATEGORY
disjoint union of: citation_author.citation_id
disjoint union of: citation_author.key
disjoint union of: citation_author.name
disjoint union of: citation_author.ordinal

CITATION_EDITOR
type: Class
comment: Category of items describing citation editor(s) details.
subclass of: CATEGORY
disjoint union of: citation_editor.ordinal
disjoint union of: citation_editor.name
disjoint union of: citation_editor.citation_id
disjoint union of: citation_editor.id

COMPUTING
type: Class
comment: The CATEGORY of data items used to record details of the computer programs used in the crystal structure analysis.
subclass of: CATEGORY
disjoint union of: computing.diffrn_collection
disjoint union of: computing.structure_solution
disjoint union of: computing.molecular_graphics
disjoint union of: computing.cell_refinement
disjoint union of: computing.diffrn_reduction
disjoint union of: computing.publication_material
disjoint union of: computing.structure_refinement

DATABASE
type: Class
comment: The CATEGORY of data items recording database deposition.
subclass of: CATEGORY
disjoint union of: database.dataset_doi
disjoint union of: database.journal_ASTM
disjoint union of: database.CSD_history
disjoint union of: database.journal_CSD

DATABASE_CODE
type: Class
comment: 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.
subclass of: CATEGORY
disjoint union of: database_code.PDB
disjoint union of: database_code.depnum_ccdc_archive
disjoint union of: database_code.CSD
disjoint union of: database_code.MDF
disjoint union of: database_code.depnum_ccdc_journal
disjoint union of: database_code.NBS
disjoint union of: database_code.COD
disjoint union of: database_code.ICSD
disjoint union of: database_code.PDF
disjoint union of: database_code.depnum_ccdc_fiz
disjoint union of: database_code.CAS

DATABASE_RELATED
type: Class
comment: 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.
subclass of: CATEGORY
disjoint union of: database_related.entry_code
disjoint union of: database_related.database_id
disjoint union of: database_related.id
disjoint union of: database_related.relation
disjoint union of: database_related.special_details

DIFFRACTION
type: Class
comment: The DICTIONARY group encompassing the CORE DIFFRACTION data items defined and used with in the Crystallographic Information Framework (CIF).
subclass of: CATEGORY

DIFFRN
type: Class
comment: The CATEGORY of data items used to describe the diffraction experiment.
subclass of: CATEGORY
disjoint union of: diffrn.measured_fraction_theta_max
disjoint union of: diffrn.measured_fraction_theta_full
disjoint union of: diffrn.ambient_temperature
disjoint union of: diffrn.crystal_treatment
disjoint union of: diffrn.crystal_support
disjoint union of: diffrn.ambient_pressure
disjoint union of: diffrn.ambient_pressure_lt
disjoint union of: diffrn.ambient_temperature_su
disjoint union of: diffrn.ambient_environment
disjoint union of: diffrn.symmetry_description
disjoint union of: diffrn.ambient_pressure_su
disjoint union of: diffrn.ambient_temperature_details
disjoint union of: diffrn.special_details
disjoint union of: diffrn.ambient_temperature_lt
disjoint union of: diffrn.ambient_temperature_gt
disjoint union of: diffrn.ambient_pressure_gt

DIFFRN_ATTENUATOR
type: Class
comment: The CATEGORY of data items which specify the attenuators used in the diffraction source.
subclass of: CATEGORY
disjoint union of: diffrn_attenuator.material
disjoint union of: diffrn_attenuator.code
disjoint union of: diffrn_attenuator.scale

DIFFRN_DETECTOR
type: Class
comment: The CATEGORY of data items which specify the detectors used in the in the measurement of diffraction intensities.
subclass of: CATEGORY
disjoint union of: diffrn_detector.make
disjoint union of: diffrn_detector.details
disjoint union of: diffrn_detector.dtime
disjoint union of: diffrn_detector.description
disjoint union of: diffrn_detector.area_resol_mean

DIFFRN_MEASUREMENT
type: Class
comment: The CATEGORY of data items which specify the details of the diffraction measurement.
subclass of: CATEGORY
disjoint union of: diffrn_measurement.device_class
disjoint union of: diffrn_measurement.device_details
disjoint union of: diffrn_measurement.specimen_attachment_type
disjoint union of: diffrn_measurement.method
disjoint union of: diffrn_measurement.specimen_support
disjoint union of: diffrn_measurement.details
disjoint union of: diffrn_measurement.device_make

DIFFRN_ORIENT
type: Class
comment: The CATEGORY of data items which specify the orientation of the crystal axes to the diffractometer goniometer.
subclass of: CATEGORY

DIFFRN_ORIENT_MATRIX
type: Class
comment: The CATEGORY of data items which specify the matrix specifying the orientation of the crystal axes to the diffractometer goniometer.
subclass of: CATEGORY
disjoint union of: diffrn_orient_matrix.UB_21
disjoint union of: diffrn_orient_matrix.UB_13
disjoint union of: diffrn_orient_matrix.UB_31
disjoint union of: diffrn_orient_matrix.UB_32
disjoint union of: diffrn_orient_matrix.UB_23
disjoint union of: diffrn_orient_matrix.UB_33
disjoint union of: diffrn_orient_matrix.UB_22
disjoint union of: diffrn_orient_matrix.type
disjoint union of: diffrn_orient_matrix.UB_11
disjoint union of: diffrn_orient_matrix.UBIJ
disjoint union of: diffrn_orient_matrix.UB_12

DIFFRN_ORIENT_REFLN
type: Class
comment: 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.
subclass of: CATEGORY
disjoint union of: diffrn_orient_refln.index_h
disjoint union of: diffrn_orient_refln.angle_kappa
disjoint union of: diffrn_orient_refln.index_l
disjoint union of: diffrn_orient_refln.angle_theta
disjoint union of: diffrn_orient_refln.index_k
disjoint union of: diffrn_orient_refln.angle_phi
disjoint union of: diffrn_orient_refln.angle_psi
disjoint union of: diffrn_orient_refln.angle_omega
disjoint union of: diffrn_orient_refln.hkl
disjoint union of: diffrn_orient_refln.angle_chi

DIFFRN_RADIATION
type: Class
comment: 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.
subclass of: CATEGORY
disjoint union of: diffrn_radiation.probe
disjoint union of: diffrn_radiation.xray_symbol
disjoint union of: diffrn_radiation.polarisn_ratio
disjoint union of: diffrn_radiation.monochromator
disjoint union of: diffrn_radiation.collimation
disjoint union of: diffrn_radiation.filter_edge
disjoint union of: diffrn_radiation.type
disjoint union of: diffrn_radiation.inhomogeneity
disjoint union of: diffrn_radiation.polarisn_norm

DIFFRN_RADIATION_WAVELENGTH
type: Class
comment: 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.
subclass of: CATEGORY
disjoint union of: diffrn_radiation_wavelength.id
disjoint union of: diffrn_radiation_wavelength.determination
disjoint union of: diffrn_radiation_wavelength.details
disjoint union of: diffrn_radiation_wavelength.value
disjoint union of: diffrn_radiation_wavelength.wt
disjoint union of: diffrn_radiation_wavelength.value_su

DIFFRN_REFLN
type: Class
comment: The CATEGORY of data items which specify the reflection measurements, prior to data reduction and merging.
subclass of: CATEGORY
disjoint union of: diffrn_refln.counts_bg_2
disjoint union of: diffrn_refln.angle_omega
disjoint union of: diffrn_refln.scale_group_code
disjoint union of: diffrn_refln.counts_total
disjoint union of: diffrn_refln.intensity_net
disjoint union of: diffrn_refln.wavelength
disjoint union of: diffrn_refln.counts_bg_1
disjoint union of: diffrn_refln.scan_width
disjoint union of: diffrn_refln.index_l
disjoint union of: diffrn_refln.angle_kappa
disjoint union of: diffrn_refln.attenuator_code
disjoint union of: diffrn_refln.counts_peak
disjoint union of: diffrn_refln.hkl
disjoint union of: diffrn_refln.detect_slit_horiz
disjoint union of: diffrn_refln.scan_mode
disjoint union of: diffrn_refln.angle_psi
disjoint union of: diffrn_refln.index_h
disjoint union of: diffrn_refln.wavelength_id
disjoint union of: diffrn_refln.counts_net
disjoint union of: diffrn_refln.angle_theta
disjoint union of: diffrn_refln.sin_theta_over_lambda
disjoint union of: diffrn_refln.angle_chi
disjoint union of: diffrn_refln.standard_code
disjoint union of: diffrn_refln.intensity_net_su
disjoint union of: diffrn_refln.scan_rate
disjoint union of: diffrn_refln.index_k
disjoint union of: diffrn_refln.class_code
disjoint union of: diffrn_refln.scan_time_backgd
disjoint union of: diffrn_refln.scan_mode_backgd
disjoint union of: diffrn_refln.angle_phi
disjoint union of: diffrn_refln.detect_slit_vert
disjoint union of: diffrn_refln.elapsed_time

DIFFRN_REFLNS
type: Class
comment: The CATEGORY of data items which specify the overall reflection measurement information.
subclass of: CATEGORY
disjoint union of: diffrn_reflns.limit_min
disjoint union of: diffrn_reflns.point_measured_fraction_full
disjoint union of: diffrn_reflns.limit_h_max
disjoint union of: diffrn_reflns.theta_max
disjoint union of: diffrn_reflns.number
disjoint union of: diffrn_reflns.limit_k_max
disjoint union of: diffrn_reflns.limit_l_min
disjoint union of: diffrn_reflns.limit_k_min
disjoint union of: diffrn_reflns.theta_min
disjoint union of: diffrn_reflns.Laue_measured_fraction_max
disjoint union of: diffrn_reflns.limit_max
disjoint union of: diffrn_reflns.point_measured_fraction_max
disjoint union of: diffrn_reflns.Laue_measured_fraction_full
disjoint union of: diffrn_reflns.limit_h_min
disjoint union of: diffrn_reflns.av_R_equivalents
disjoint union of: diffrn_reflns.resolution_full
disjoint union of: diffrn_reflns.limit_l_max
disjoint union of: diffrn_reflns.theta_full
disjoint union of: diffrn_reflns.resolution_max
disjoint union of: diffrn_reflns.reduction_process
disjoint union of: diffrn_reflns.av_sunetI_over_netI

DIFFRN_REFLNS_CLASS
type: Class
comment: The CATEGORY of data items which specify different classes of reflections in the raw measured diffraction data.
subclass of: CATEGORY
disjoint union of: diffrn_reflns_class.av_suI_over_I
disjoint union of: diffrn_reflns_class.av_R_eq
disjoint union of: diffrn_reflns_class.code
disjoint union of: diffrn_reflns_class.description
disjoint union of: diffrn_reflns_class.d_res_high
disjoint union of: diffrn_reflns_class.number
disjoint union of: diffrn_reflns_class.d_res_low

DIFFRN_REFLNS_TRANSF_MATRIX
type: Class
comment: 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|
subclass of: CATEGORY
disjoint union of: diffrn_reflns_transf_matrix.22
disjoint union of: diffrn_reflns_transf_matrix.21
disjoint union of: diffrn_reflns_transf_matrix.13
disjoint union of: diffrn_reflns_transf_matrix.TIJ
disjoint union of: diffrn_reflns_transf_matrix.33
disjoint union of: diffrn_reflns_transf_matrix.12
disjoint union of: diffrn_reflns_transf_matrix.11
disjoint union of: diffrn_reflns_transf_matrix.31
disjoint union of: diffrn_reflns_transf_matrix.23
disjoint union of: diffrn_reflns_transf_matrix.32

DIFFRN_SCALE_GROUP
type: Class
comment: The CATEGORY of data items which specify the groups of reflections in the raw measured diffraction data with different relative scales.
subclass of: CATEGORY
disjoint union of: diffrn_scale_group.code
disjoint union of: diffrn_scale_group.I_net

DIFFRN_SOURCE
type: Class
comment: The CATEGORY of data items which specify information about the radiation source.
subclass of: CATEGORY
disjoint union of: diffrn_source.description
disjoint union of: diffrn_source.voltage
disjoint union of: diffrn_source.current
disjoint union of: diffrn_source.details
disjoint union of: diffrn_source.make
disjoint union of: diffrn_source.beamline
disjoint union of: diffrn_source.device
disjoint union of: diffrn_source.facility
disjoint union of: diffrn_source.power
disjoint union of: diffrn_source.take_off_angle
disjoint union of: diffrn_source.target
disjoint union of: diffrn_source.size

DIFFRN_STANDARD
type: Class
comment: The CATEGORY of data items which specify information about the standard reflections used in the diffraction measurement process.
subclass of: CATEGORY
disjoint union of: diffrn_standard.scale_su_average
disjoint union of: diffrn_standard.decay_percent
disjoint union of: diffrn_standard.interval_count
disjoint union of: diffrn_standard.interval_time
disjoint union of: diffrn_standard.number

DIFFRN_STANDARD_REFLN
type: Class
comment: 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.
subclass of: CATEGORY
disjoint union of: diffrn_standard_refln.index_h
disjoint union of: diffrn_standard_refln.index_l
disjoint union of: diffrn_standard_refln.code
disjoint union of: diffrn_standard_refln.index_k
disjoint union of: diffrn_standard_refln.hkl

DISPLAY
type: Class
comment: The CATEGORY of data items used to enumerate the display parameters used in the discipline.
subclass of: CATEGORY

DISPLAY_COLOUR
type: Class
comment: The CATEGORY of data items used to enumerate the display colour codes used in the discipline.
subclass of: CATEGORY
disjoint union of: display_colour.red
disjoint union of: display_colour.hue
disjoint union of: display_colour.RGB
disjoint union of: display_colour.blue
disjoint union of: display_colour.green

EXPTL
type: Class
comment: 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..
subclass of: CATEGORY
disjoint union of: exptl.method_details
disjoint union of: exptl.transmission_factor_max
disjoint union of: exptl.crystals_number
disjoint union of: exptl.transmission_factor_min
disjoint union of: exptl.special_details
disjoint union of: exptl.method

EXPTL_ABSORPT
type: Class
comment: The CATEGORY of data items used to specify the experimental details of the absorption measurements and corrections to the diffraction data.
subclass of: CATEGORY
disjoint union of: exptl_absorpt.process_details
disjoint union of: exptl_absorpt.correction_T_min
disjoint union of: exptl_absorpt.correction_type
disjoint union of: exptl_absorpt.correction_T_max
disjoint union of: exptl_absorpt.coefficient_mu

EXPTL_CRYSTAL
type: Class
comment: The CATEGORY of data items used to specify information about crystals used in the diffraction measurements.
subclass of: CATEGORY
disjoint union of: exptl_crystal.density_meas_gt
disjoint union of: exptl_crystal.density_meas_temp_su
disjoint union of: exptl_crystal.pressure_history
disjoint union of: exptl_crystal.density_meas_temp_gt
disjoint union of: exptl_crystal.preparation
disjoint union of: exptl_crystal.F_000
disjoint union of: exptl_crystal.size_rad
disjoint union of: exptl_crystal.size_length
disjoint union of: exptl_crystal.density_meas_temp
disjoint union of: exptl_crystal.size_min
disjoint union of: exptl_crystal.density_meas_lt
disjoint union of: exptl_crystal.density_meas_temp_lt
disjoint union of: exptl_crystal.density_meas
disjoint union of: exptl_crystal.description
disjoint union of: exptl_crystal.thermal_history
disjoint union of: exptl_crystal.recrystallization_method
disjoint union of: exptl_crystal.density_meas_su
disjoint union of: exptl_crystal.density_diffrn
disjoint union of: exptl_crystal.size_max
disjoint union of: exptl_crystal.id
disjoint union of: exptl_crystal.size_mid
disjoint union of: exptl_crystal.density_method
disjoint union of: exptl_crystal.colour

EXPTL_CRYSTAL_APPEARANCE
type: Class
comment: The CATEGORY of ENUMERATION items used to specify information about the crystal colour and appearance.
subclass of: CATEGORY
disjoint union of: exptl_crystal_appearance.general
disjoint union of: exptl_crystal_appearance.hue
disjoint union of: exptl_crystal_appearance.intensity

EXPTL_CRYSTAL_FACE
type: Class
comment: The CATEGORY of data items which specify the dimensions of the crystal used in the diffraction measurements.
subclass of: CATEGORY
disjoint union of: exptl_crystal_face.index_k
disjoint union of: exptl_crystal_face.perp_dist
disjoint union of: exptl_crystal_face.diffr_psi
disjoint union of: exptl_crystal_face.diffr_phi
disjoint union of: exptl_crystal_face.hkl
disjoint union of: exptl_crystal_face.index_h
disjoint union of: exptl_crystal_face.diffr_chi
disjoint union of: exptl_crystal_face.diffr_kappa
disjoint union of: exptl_crystal_face.index_l

FUNCTION
type: Class
comment: The crystallographic functions the invoked in the definition methods of CORE STRUCTURE data items defined and used with in the Crystallographic Information Framework (CIF).
subclass of: CATEGORY
disjoint union of: function.AtomType
disjoint union of: function.SymKey
disjoint union of: function.SymLat
disjoint union of: function.SymEquiv
disjoint union of: function.Symop
disjoint union of: function.SeitzFromJones
disjoint union of: function.Closest

GEOM
type: Class
comment: 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.
subclass of: CATEGORY
disjoint union of: geom.contact_distance_incr
disjoint union of: geom.contact_distance_min
disjoint union of: geom.bond_distance_min
disjoint union of: geom.bond_distance_incr
disjoint union of: geom.special_details

GEOM_ANGLE
type: Class
comment: The CATEGORY of data items used to specify the geometry angles in the structural model as derived from the atomic sites.
subclass of: CATEGORY
disjoint union of: geom_angle.value_su
disjoint union of: geom_angle.value
disjoint union of: geom_angle.atom_site_label_1
disjoint union of: geom_angle.publ_flag
disjoint union of: geom_angle.site_symmetry_3
disjoint union of: geom_angle.distances
disjoint union of: geom_angle.site_symmetry_1
disjoint union of: geom_angle.atom_site_label_3
disjoint union of: geom_angle.site_symmetry_2
disjoint union of: geom_angle.id
disjoint union of: geom_angle.atom_site_label_2

GEOM_BOND
type: Class
comment: The CATEGORY of data items used to specify the geometry bonds in the structural model as derived from the atomic sites.
subclass of: CATEGORY
disjoint union of: geom_bond.publ_flag
disjoint union of: geom_bond.distance_su
disjoint union of: geom_bond.distance
disjoint union of: geom_bond.multiplicity
disjoint union of: geom_bond.atom_site_label_2
disjoint union of: geom_bond.atom_site_label_1
disjoint union of: geom_bond.id
disjoint union of: geom_bond.site_symmetry_2
disjoint union of: geom_bond.site_symmetry_1
disjoint union of: geom_bond.valence

GEOM_CONTACT
type: Class
comment: The CATEGORY of data items used to specify the interatomic contact distances in the structural model.
subclass of: CATEGORY
disjoint union of: geom_contact.atom_site_label_1
disjoint union of: geom_contact.distance_su
disjoint union of: geom_contact.site_symmetry_1
disjoint union of: geom_contact.distance
disjoint union of: geom_contact.publ_flag
disjoint union of: geom_contact.site_symmetry_2
disjoint union of: geom_contact.id
disjoint union of: geom_contact.atom_site_label_2

GEOM_HBOND
type: Class
comment: The CATEGORY of data items used to specify the hydrogen bond distances in the structural model as derived from atomic sites.
subclass of: CATEGORY
disjoint union of: geom_hbond.site_symmetry_A
disjoint union of: geom_hbond.distance_DH
disjoint union of: geom_hbond.angle_DHA
disjoint union of: geom_hbond.id
disjoint union of: geom_hbond.distance_DH_su
disjoint union of: geom_hbond.atom_site_label_H
disjoint union of: geom_hbond.atom_site_label_A
disjoint union of: geom_hbond.distance_HA_su
disjoint union of: geom_hbond.site_symmetry_D
disjoint union of: geom_hbond.atom_site_label_D
disjoint union of: geom_hbond.distance_DA
disjoint union of: geom_hbond.angle_DHA_su
disjoint union of: geom_hbond.site_symmetry_H
disjoint union of: geom_hbond.distance_DA_su
disjoint union of: geom_hbond.distance_HA
disjoint union of: geom_hbond.publ_flag

GEOM_TORSION
type: Class
comment: The CATEGORY of data items used to specify the torsion angles in the structural model as derived from the atomic sites.
subclass of: CATEGORY
disjoint union of: geom_torsion.site_symmetry_2
disjoint union of: geom_torsion.publ_flag
disjoint union of: geom_torsion.id
disjoint union of: geom_torsion.angle_su
disjoint union of: geom_torsion.site_symmetry_4
disjoint union of: geom_torsion.angle
disjoint union of: geom_torsion.atom_site_label_1
disjoint union of: geom_torsion.site_symmetry_3
disjoint union of: geom_torsion.atom_site_label_2
disjoint union of: geom_torsion.atom_site_label_4
disjoint union of: geom_torsion.site_symmetry_1
disjoint union of: geom_torsion.distances
disjoint union of: geom_torsion.atom_site_label_3

JOURNAL
type: Class
comment: 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.
subclass of: CATEGORY
disjoint union of: journal.coden_ASTM
disjoint union of: journal.paper_doi
disjoint union of: journal.suppl_publ_number
disjoint union of: journal.name_full
disjoint union of: journal.validation_number
disjoint union of: journal.coden_Cambridge
disjoint union of: journal.year
disjoint union of: journal.language
disjoint union of: journal.data_validation_number
disjoint union of: journal.suppl_publ_pages
disjoint union of: journal.page_first
disjoint union of: journal.paper_category
disjoint union of: journal.page_last
disjoint union of: journal.issue
disjoint union of: journal.volume

JOURNAL_COEDITOR
type: Class
comment: Category of items recording co-editor details.
subclass of: CATEGORY
disjoint union of: journal_coeditor.name
disjoint union of: journal_coeditor.phone
disjoint union of: journal_coeditor.notes
disjoint union of: journal_coeditor.fax
disjoint union of: journal_coeditor.code
disjoint union of: journal_coeditor.address
disjoint union of: journal_coeditor.email

JOURNAL_DATE
type: Class
comment: Category of items recording dates of publication processing.
subclass of: CATEGORY
disjoint union of: journal_date.printers_first
disjoint union of: journal_date.recd_electronic
disjoint union of: journal_date.recd_hard_copy
disjoint union of: journal_date.recd_copyright
disjoint union of: journal_date.proofs_in
disjoint union of: journal_date.accepted
disjoint union of: journal_date.printers_final
disjoint union of: journal_date.from_coeditor
disjoint union of: journal_date.proofs_out
disjoint union of: journal_date.to_coeditor

JOURNAL_INDEX
type: Class
comment: Category of items describing publication indices.
subclass of: CATEGORY
disjoint union of: journal_index.subterm
disjoint union of: journal_index.id
disjoint union of: journal_index.term
disjoint union of: journal_index.type

JOURNAL_TECHEDITOR
type: Class
comment: Category of items recording details of the technical editor processing this publication.
subclass of: CATEGORY
disjoint union of: journal_techeditor.email
disjoint union of: journal_techeditor.notes
disjoint union of: journal_techeditor.code
disjoint union of: journal_techeditor.fax
disjoint union of: journal_techeditor.address
disjoint union of: journal_techeditor.name
disjoint union of: journal_techeditor.phone

MODEL
type: Class
comment: 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.
subclass of: CATEGORY

MODEL_SITE
type: Class
comment: The CATEGORY of data items used to describe atomic sites and connections in the proposed atomic model.
subclass of: CATEGORY
disjoint union of: model_site.id
disjoint union of: model_site.adp_eigen_system
disjoint union of: model_site.label
disjoint union of: model_site.type_symbol
disjoint union of: model_site.fract_xyz
disjoint union of: model_site.symop
disjoint union of: model_site.radius_bond
disjoint union of: model_site.Cartn_xyz
disjoint union of: model_site.radius_contact
disjoint union of: model_site.adp_matrix_beta
disjoint union of: model_site.display_colour
disjoint union of: model_site.index
disjoint union of: model_site.mole_index

PUBL
type: Class
comment: 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.
subclass of: CATEGORY
disjoint union of: publ.contact_letter

PUBLICATION
type: Class
comment: The DICTIONARY group encompassing the CORE PUBLICATION data items defined and used with in the Crystallographic Information Framework (CIF).
subclass of: CATEGORY

PUBL_AUTHOR
type: Class
comment: Category of data items recording the author information.
subclass of: CATEGORY
disjoint union of: publ_author.id_audit
disjoint union of: publ_author.name
disjoint union of: publ_author.id_iucr
disjoint union of: publ_author.phone
disjoint union of: publ_author.address
disjoint union of: publ_author.footnote
disjoint union of: publ_author.id_orcid
disjoint union of: publ_author.email
disjoint union of: publ_author.id

PUBL_BODY
type: Class
comment: 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.
subclass of: CATEGORY
disjoint union of: publ_body.contents
disjoint union of: publ_body.title
disjoint union of: publ_body.format
disjoint union of: publ_body.label
disjoint union of: publ_body.element

PUBL_CONTACT_AUTHOR
type: Class
comment: Category of items describing contact author(s) details.
subclass of: CATEGORY
disjoint union of: publ_contact_author.fax
disjoint union of: publ_contact_author.id_iucr
disjoint union of: publ_contact_author.phone
disjoint union of: publ_contact_author.name
disjoint union of: publ_contact_author.id
disjoint union of: publ_contact_author.email
disjoint union of: publ_contact_author.id_orcid
disjoint union of: publ_contact_author.address

PUBL_MANUSCRIPT
type: Class
comment: Category of items describing the publication manuscript.
subclass of: CATEGORY
disjoint union of: publ_manuscript.processed
disjoint union of: publ_manuscript.text
disjoint union of: publ_manuscript.creation

PUBL_MANUSCRIPT_INCL_EXTRA
type: Class
comment: 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.
subclass of: CATEGORY
disjoint union of: publ_manuscript_incl_extra.info
disjoint union of: publ_manuscript_incl_extra.item
disjoint union of: publ_manuscript_incl_extra.defn

PUBL_REQUESTED
type: Class
comment: CATEGORY of data items that enable the author to make specific requests to the journal office for processing.
subclass of: CATEGORY
disjoint union of: publ_requested.journal
disjoint union of: publ_requested.coeditor_name
disjoint union of: publ_requested.category

PUBL_SECTION
type: Class
comment: 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.
subclass of: CATEGORY
disjoint union of: publ_section.keywords
disjoint union of: publ_section.synopsis
disjoint union of: publ_section.exptl_solution
disjoint union of: publ_section.table_legends
disjoint union of: publ_section.introduction
disjoint union of: publ_section.exptl_refinement
disjoint union of: publ_section.experimental
disjoint union of: publ_section.comment
disjoint union of: publ_section.abstract
disjoint union of: publ_section.title_footnote
disjoint union of: publ_section.exptl_prep
disjoint union of: publ_section.related_literature
disjoint union of: publ_section.title
disjoint union of: publ_section.acknowledgements
disjoint union of: publ_section.figure_captions
disjoint union of: publ_section.discussion
disjoint union of: publ_section.references

REFINE
type: Class
comment: The CATEGORY of data items used to specify information about the refinement of the structural model.
subclass of: CATEGORY
disjoint union of: refine.special_details

REFINE_DIFF
type: Class
comment: The CATEGORY of data items which specify the electron density limits in a difference Fourier map after the structure has been refined. The rms value is with respect to the arithmetic mean density, and is derived from summations over each grid point in the asymmetric unit of the cell.
subclass of: CATEGORY
disjoint union of: refine_diff.density_rms
disjoint union of: refine_diff.density_min_su
disjoint union of: refine_diff.density_max_su
disjoint union of: refine_diff.density_rms_su
disjoint union of: refine_diff.density_min
disjoint union of: refine_diff.density_max

REFINE_LS
type: Class
comment: The CATEGORY of data items used to specify information about the refinement of the structural model.
subclass of: CATEGORY
disjoint union of: refine_ls.extinction_expression
disjoint union of: refine_ls.F_calc_formula
disjoint union of: refine_ls.restrained_S_gt
disjoint union of: refine_ls.shift_over_su_max
disjoint union of: refine_ls.number_constraints
disjoint union of: refine_ls.R_I_factor
disjoint union of: refine_ls.d_res_high
disjoint union of: refine_ls.goodness_of_fit_gt
disjoint union of: refine_ls.extinction_method
disjoint union of: refine_ls.extinction_coef_su
disjoint union of: refine_ls.matrix_type
disjoint union of: refine_ls.d_res_low
disjoint union of: refine_ls.hydrogen_treatment
disjoint union of: refine_ls.shift_over_su_max_lt
disjoint union of: refine_ls.weighting_details
disjoint union of: refine_ls.wR_factor_all
disjoint union of: refine_ls.extinction_coef
disjoint union of: refine_ls.goodness_of_fit_ref
disjoint union of: refine_ls.R_factor_all
disjoint union of: refine_ls.structure_factor_coef
disjoint union of: refine_ls.number_restraints
disjoint union of: refine_ls.goodness_of_fit_all_su
disjoint union of: refine_ls.R_factor_gt
disjoint union of: refine_ls.abs_structure_Flack
disjoint union of: refine_ls.goodness_of_fit_gt_su
disjoint union of: refine_ls.goodness_of_fit_all
disjoint union of: refine_ls.abs_structure_details
disjoint union of: refine_ls.wR_factor_ref
disjoint union of: refine_ls.wR_factor_gt
disjoint union of: refine_ls.abs_structure_Flack_su
disjoint union of: refine_ls.R_Fsqd_factor
disjoint union of: refine_ls.number_parameters
disjoint union of: refine_ls.F_calc_details
disjoint union of: refine_ls.restrained_S_all
disjoint union of: refine_ls.abs_structure_Rogers_su
disjoint union of: refine_ls.shift_over_su_mean
disjoint union of: refine_ls.F_calc_precision
disjoint union of: refine_ls.weighting_scheme
disjoint union of: refine_ls.shift_over_su_mean_lt
disjoint union of: refine_ls.number_reflns
disjoint union of: refine_ls.number_reflns_gt
disjoint union of: refine_ls.abs_structure_Rogers

REFINE_LS_CLASS
type: Class
comment: The CATEGORY of data items used to specify information about the refinement of the structural model.
subclass of: CATEGORY
disjoint union of: refine_ls_class.d_res_low
disjoint union of: refine_ls_class.R_factor_all
disjoint union of: refine_ls_class.code
disjoint union of: refine_ls_class.d_res_high
disjoint union of: refine_ls_class.wR_factor_all
disjoint union of: refine_ls_class.R_factor_gt
disjoint union of: refine_ls_class.R_Fsqd_factor
disjoint union of: refine_ls_class.R_I_factor

REFLN
type: Class
comment: The CATEGORY of data items used to describe the reflection data used in the refinement of a crystallographic structure model.
subclass of: CATEGORY
disjoint union of: refln.d_spacing
disjoint union of: refln.F_meas_su
disjoint union of: refln.intensity_meas
disjoint union of: refln.phase_meas
disjoint union of: refln.symmetry_epsilon
disjoint union of: refln.mean_path_length_tbar
disjoint union of: refln.wavelength_id
disjoint union of: refln.wavelength
disjoint union of: refln.refinement_status
disjoint union of: refln.phase_calc
disjoint union of: refln.A_calc
disjoint union of: refln.fom
disjoint union of: refln.B_calc
disjoint union of: refln.index_k
disjoint union of: refln.Lp_factor
disjoint union of: refln.F_squared_calc
disjoint union of: refln.F_squared_meas
disjoint union of: refln.form_factor_table
disjoint union of: refln.symmetry_multiplicity
disjoint union of: refln.index_h
disjoint union of: refln.class_code
disjoint union of: refln.F_complex
disjoint union of: refln.intensity_meas_su
disjoint union of: refln.F_meas
disjoint union of: refln.F_calc
disjoint union of: refln.intensity_calc
disjoint union of: refln.include_status
disjoint union of: refln.B_meas
disjoint union of: refln.hkl
disjoint union of: refln.index_l
disjoint union of: refln.A_meas
disjoint union of: refln.F_squared_meas_su
disjoint union of: refln.scale_group_code
disjoint union of: refln.sin_theta_over_lambda

REFLNS
type: Class
comment: 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.
subclass of: CATEGORY
disjoint union of: reflns.d_resolution_low
disjoint union of: reflns.Friedel_fraction_max
disjoint union of: reflns.number_gt
disjoint union of: reflns.number_total
disjoint union of: reflns.limit_h_max
disjoint union of: reflns.limit_k_max
disjoint union of: reflns.Friedel_fraction_full
disjoint union of: reflns.limit_l_min
disjoint union of: reflns.limit_h_min
disjoint union of: reflns.apply_dispersion_to_Fcalc
disjoint union of: reflns.limit_max
disjoint union of: reflns.limit_k_min
disjoint union of: reflns.special_details
disjoint union of: reflns.Friedel_coverage
disjoint union of: reflns.d_resolution_high
disjoint union of: reflns.threshold_expression
disjoint union of: reflns.limit_min
disjoint union of: reflns.limit_l_max

REFLNS_CLASS
type: Class
comment: The CATEGORY of data items which specify the properties of reflections in specific classes of reflections.
subclass of: CATEGORY
disjoint union of: reflns_class.description
disjoint union of: reflns_class.R_I_factor
disjoint union of: reflns_class.d_res_high
disjoint union of: reflns_class.R_Fsqd_factor
disjoint union of: reflns_class.number_gt
disjoint union of: reflns_class.R_factor_all
disjoint union of: reflns_class.wR_factor_all
disjoint union of: reflns_class.code
disjoint union of: reflns_class.d_res_low
disjoint union of: reflns_class.number_total
disjoint union of: reflns_class.R_factor_gt

REFLNS_SCALE
type: Class
comment: The CATEGORY of data items which specify the scales needed to place measured structure factor coefficients on the same absolute scale.
subclass of: CATEGORY
disjoint union of: reflns_scale.meas_F_squared
disjoint union of: reflns_scale.meas_F
disjoint union of: reflns_scale.group_code
disjoint union of: reflns_scale.meas_intensity

REFLNS_SHELL
type: Class
comment: The CATEGORY of data items which specify the information about reflections divided into shells bounded by d resolution limits.
subclass of: CATEGORY
disjoint union of: reflns_shell.number_measured_gt
disjoint union of: reflns_shell.number_possible
disjoint union of: reflns_shell.Rmerge_I_gt
disjoint union of: reflns_shell.d_res_high
disjoint union of: reflns_shell.number_measured_all
disjoint union of: reflns_shell.Rmerge_I_all
disjoint union of: reflns_shell.Rmerge_F_all
disjoint union of: reflns_shell.percent_possible_all
disjoint union of: reflns_shell.meanI_over_suI_gt
disjoint union of: reflns_shell.d_res_limits
disjoint union of: reflns_shell.number_unique_gt
disjoint union of: reflns_shell.d_res_low
disjoint union of: reflns_shell.Rmerge_F_gt
disjoint union of: reflns_shell.meanI_over_suI_all
disjoint union of: reflns_shell.number_unique_all
disjoint union of: reflns_shell.percent_possible_gt

SPACE_GROUP
type: Class
comment: 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.
subclass of: CATEGORY
disjoint union of: space_group.name_Schoenflies
disjoint union of: space_group.crystal_system
disjoint union of: space_group.centring_type
disjoint union of: space_group.name_Hall
disjoint union of: space_group.multiplicity
disjoint union of: space_group.IT_coordinate_system_code
disjoint union of: symmetry.cell_setting
disjoint union of: space_group.name_H-M_ref
disjoint union of: space_group.IT_number
disjoint union of: space_group.name_H-M_alt
disjoint union of: space_group.Patterson_name_H-M
disjoint union of: space_group.point_group_H-M
disjoint union of: space_group.Laue_class
disjoint union of: space_group.name_H-M_alt_description
disjoint union of: space_group.name_H-M_full
disjoint union of: space_group.Bravais_type

SPACE_GROUP_GENERATOR
type: Class
comment: The CATEGORY of data items used to list generators for the space group
subclass of: CATEGORY
disjoint union of: space_group_generator.xyz
disjoint union of: space_group_generator.key

SPACE_GROUP_SYMOP
type: Class
comment: The CATEGORY of data items used to describe symmetry equivalent sites in the crystal unit cell.
subclass of: CATEGORY
disjoint union of: space_group_symop.operation_description
disjoint union of: space_group_symop.R
disjoint union of: space_group_symop.id
disjoint union of: space_group_symop.T
disjoint union of: space_group_symop.RT
disjoint union of: space_group_symop.Seitz_matrix
disjoint union of: space_group_symop.operation_xyz

SPACE_GROUP_WYCKOFF
type: Class
comment: 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.
subclass of: CATEGORY
disjoint union of: space_group_Wyckoff.coords_xyz
disjoint union of: space_group_Wyckoff.multiplicity
disjoint union of: space_group_Wyckoff.letter
disjoint union of: space_group_Wyckoff.site_symmetry
disjoint union of: space_group_Wyckoff.id

STRUCTURE
type: Class
comment: The DICTIONARY group encompassing the CORE STRUCTURE data items defined and used with in the Crystallographic Information Framework (CIF).
subclass of: CATEGORY

Shape3x4RealArray
type: Class
subclass of: Restriction
  on class: Shape4RealArray
  on property: hasSpatialDirectPart
  qualified cardinality: 3
subclass of: Array

Shape4RealArray
type: Class
subclass of: Restriction
  on class: Real
  on property: hasSpatialDirectPart
  qualified cardinality: 4
subclass of: Array

Shape4RealMatrix
type: Class
subclass of: Restriction
  on class: Real
  on property: hasSpatialDirectPart
  qualified cardinality: 4
subclass of: Matrix

VALENCE
type: Class
comment: The CATEGORY of items used to specify bond valence parameters used to calculate bond valences from bond lengths.
subclass of: CATEGORY

VALENCE_PARAM
type: Class
comment: The CATEGORY of items for listing bond valences.
subclass of: CATEGORY
disjoint union of: valence_param.atom_1_valence
disjoint union of: valence_param.ref_id
disjoint union of: valence_param.B
disjoint union of: valence_param.Ro
disjoint union of: valence_param.atom_2
disjoint union of: valence_param.details
disjoint union of: valence_param.id
disjoint union of: valence_param.atom_2_valence
disjoint union of: valence_param.atom_1

VALENCE_REF
type: Class
comment: The CATEGORY of items for listing valence references.
subclass of: CATEGORY
disjoint union of: valence_ref.id
disjoint union of: valence_ref.reference

atom_ROW
type: Class
subclass of: ROW

atom_site_ROW
type: Class
subclass of: Restriction
  max qualified cardinality: 1
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  on property: hasSpatialDirectPart
subclass of: Restriction
  max qualified cardinality: 1
  on class: atom_site.label
  on property: hasSpatialDirectPart
subclass of: Restriction
  max qualified cardinality: 1
  on class: atom_site.calc_attached_atom
  on property: hasSpatialDirectPart
subclass of: Restriction
  max qualified cardinality: 1
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  on property: hasSpatialDirectPart
subclass of: Restriction
  max qualified cardinality: 1
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  on property: hasSpatialDirectPart
subclass of: Restriction
  max qualified cardinality: 1
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  on property: hasSpatialDirectPart
subclass of: Restriction
  max qualified cardinality: 1
  on class: atom_site.constraints
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subclass of: Restriction
  max qualified cardinality: 1
  on class: atom_site.fract_xyz
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subclass of: Restriction
  max qualified cardinality: 1
  on class: atom_site.refinement_flags
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subclass of: Restriction
  max qualified cardinality: 1
  on class: atom_site.fract_z_su
  on property: hasSpatialDirectPart
subclass of: Restriction
  max qualified cardinality: 1
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  on property: hasSpatialDirectPart
subclass of: Restriction
  max qualified cardinality: 1
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subclass of: Restriction
  max qualified cardinality: 1
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  on property: hasSpatialDirectPart
subclass of: Restriction
  max qualified cardinality: 1
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  on property: hasSpatialDirectPart
subclass of: Restriction
  max qualified cardinality: 1
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subclass of: Restriction
  max qualified cardinality: 1
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  max qualified cardinality: 1
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  max qualified cardinality: 1
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  on property: hasSpatialDirectPart
subclass of: Restriction
  max qualified cardinality: 1
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subclass of: Restriction
  max qualified cardinality: 1
  on class: atom_site.type_symbol
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subclass of: Restriction
  max qualified cardinality: 1
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  max qualified cardinality: 1
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  max qualified cardinality: 1
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subclass of: ROW

atom_site_aniso_ROW
type: Class
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  on property: hasSpatialDirectPart
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  max qualified cardinality: 1
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subclass of: Restriction
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  on property: hasSpatialDirectPart
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subclass of: Restriction
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subclass of: ROW

atom_sites_Cartn_transform.axes
type: Class
_name: _atom_sites_Cartn_transform.axes
_datatype: Text
example: a parallel to x; b in the plane of x & y
comment: 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.
subclass of: Text
alternative label: _atom_sites.Cartn_transform_axes
alternative label: _atom_sites_Cartn_transform_axes
alternative label: atom_sites_Cartn_transform_axes

atom_sites_Cartn_transform.mat_11
type: Class
_name: _atom_sites_Cartn_transform.mat_11
_datatype: Real
_unit: reciprocal_angstroms
comment: Matrix used to transform fractional coordinates in the ATOM_SITE category to Cartesian coordinates. The axial alignments of this transformation are described in _atom_sites_Cartn_transform.axes. The 3x1 translation is defined in _atom_sites_Cartn_transform.vector. x' |11 12 13| x | 1 | ( y' )Cartesian = mat|21 22 23| * ( y )fractional + vec| 2 | z' |31 32 33| z | 3 | The default transformation matrix uses Rollet's axial assignments with cell vectors a,b,c aligned with orthogonal axes X,Y,Z so that c||Z and b in plane YZ.
subclass of: Real
alternative label: _atom_sites.Cartn_transf_matrix[1][1]
alternative label: _atom_sites_Cartn_tran_matrix_11
alternative label: atom_sites_Cartn_transform_mat_11

atom_sites_Cartn_transform.mat_12
type: Class
_name: _atom_sites_Cartn_transform.mat_12
_datatype: Real
_unit: reciprocal_angstroms
comment: Matrix used to transform fractional coordinates in the ATOM_SITE category to Cartesian coordinates. The axial alignments of this transformation are described in _atom_sites_Cartn_transform.axes. The 3x1 translation is defined in _atom_sites_Cartn_transform.vector. x' |11 12 13| x | 1 | ( y' )Cartesian = mat|21 22 23| * ( y )fractional + vec| 2 | z' |31 32 33| z | 3 | The default transformation matrix uses Rollet's axial assignments with cell vectors a,b,c aligned with orthogonal axes X,Y,Z so that c||Z and b in plane YZ.
subclass of: Real
alternative label: _atom_sites.Cartn_transf_matrix[1][2]
alternative label: _atom_sites_Cartn_tran_matrix_12
alternative label: atom_sites_Cartn_transform_mat_12

atom_sites_Cartn_transform.mat_13
type: Class
_name: _atom_sites_Cartn_transform.mat_13
_datatype: Real
_unit: reciprocal_angstroms
comment: Matrix used to transform fractional coordinates in the ATOM_SITE category to Cartesian coordinates. The axial alignments of this transformation are described in _atom_sites_Cartn_transform.axes. The 3x1 translation is defined in _atom_sites_Cartn_transform.vector. x' |11 12 13| x | 1 | ( y' )Cartesian = mat|21 22 23| * ( y )fractional + vec| 2 | z' |31 32 33| z | 3 | The default transformation matrix uses Rollet's axial assignments with cell vectors a,b,c aligned with orthogonal axes X,Y,Z so that c||Z and b in plane YZ.
subclass of: Real
alternative label: _atom_sites.Cartn_transf_matrix[1][3]
alternative label: _atom_sites_Cartn_tran_matrix_13
alternative label: atom_sites_Cartn_transform_mat_13

atom_sites_Cartn_transform.mat_21
type: Class
_name: _atom_sites_Cartn_transform.mat_21
_datatype: Real
_unit: reciprocal_angstroms
comment: Matrix used to transform fractional coordinates in the ATOM_SITE category to Cartesian coordinates. The axial alignments of this transformation are described in _atom_sites_Cartn_transform.axes. The 3x1 translation is defined in _atom_sites_Cartn_transform.vector. x' |11 12 13| x | 1 | ( y' )Cartesian = mat|21 22 23| * ( y )fractional + vec| 2 | z' |31 32 33| z | 3 | The default transformation matrix uses Rollet's axial assignments with cell vectors a,b,c aligned with orthogonal axes X,Y,Z so that c||Z and b in plane YZ.
subclass of: Real
alternative label: _atom_sites.Cartn_transf_matrix[2][1]
alternative label: _atom_sites_Cartn_tran_matrix_21
alternative label: atom_sites_Cartn_transform_mat_21

atom_sites_Cartn_transform.mat_22
type: Class
_name: _atom_sites_Cartn_transform.mat_22
_datatype: Real
_unit: reciprocal_angstroms
comment: Matrix used to transform fractional coordinates in the ATOM_SITE category to Cartesian coordinates. The axial alignments of this transformation are described in _atom_sites_Cartn_transform.axes. The 3x1 translation is defined in _atom_sites_Cartn_transform.vector. x' |11 12 13| x | 1 | ( y' )Cartesian = mat|21 22 23| * ( y )fractional + vec| 2 | z' |31 32 33| z | 3 | The default transformation matrix uses Rollet's axial assignments with cell vectors a,b,c aligned with orthogonal axes X,Y,Z so that c||Z and b in plane YZ.
subclass of: Real
alternative label: _atom_sites.Cartn_transf_matrix[2][2]
alternative label: _atom_sites_Cartn_tran_matrix_22
alternative label: atom_sites_Cartn_transform_mat_22

atom_sites_Cartn_transform.mat_23
type: Class
_name: _atom_sites_Cartn_transform.mat_23
_datatype: Real
_unit: reciprocal_angstroms
comment: Matrix used to transform fractional coordinates in the ATOM_SITE category to Cartesian coordinates. The axial alignments of this transformation are described in _atom_sites_Cartn_transform.axes. The 3x1 translation is defined in _atom_sites_Cartn_transform.vector. x' |11 12 13| x | 1 | ( y' )Cartesian = mat|21 22 23| * ( y )fractional + vec| 2 | z' |31 32 33| z | 3 | The default transformation matrix uses Rollet's axial assignments with cell vectors a,b,c aligned with orthogonal axes X,Y,Z so that c||Z and b in plane YZ.
subclass of: Real
alternative label: _atom_sites.Cartn_transf_matrix[2][3]
alternative label: _atom_sites_Cartn_tran_matrix_23
alternative label: atom_sites_Cartn_transform_mat_23

atom_sites_Cartn_transform.mat_31
type: Class
_name: _atom_sites_Cartn_transform.mat_31
_datatype: Real
_unit: reciprocal_angstroms
comment: Matrix used to transform fractional coordinates in the ATOM_SITE category to Cartesian coordinates. The axial alignments of this transformation are described in _atom_sites_Cartn_transform.axes. The 3x1 translation is defined in _atom_sites_Cartn_transform.vector. x' |11 12 13| x | 1 | ( y' )Cartesian = mat|21 22 23| * ( y )fractional + vec| 2 | z' |31 32 33| z | 3 | The default transformation matrix uses Rollet's axial assignments with cell vectors a,b,c aligned with orthogonal axes X,Y,Z so that c||Z and b in plane YZ.
subclass of: Real
alternative label: _atom_sites.Cartn_transf_matrix[3][1]
alternative label: _atom_sites_Cartn_tran_matrix_31
alternative label: atom_sites_Cartn_transform_mat_31

atom_sites_Cartn_transform.mat_32
type: Class
_name: _atom_sites_Cartn_transform.mat_32
_datatype: Real
_unit: reciprocal_angstroms
comment: Matrix used to transform fractional coordinates in the ATOM_SITE category to Cartesian coordinates. The axial alignments of this transformation are described in _atom_sites_Cartn_transform.axes. The 3x1 translation is defined in _atom_sites_Cartn_transform.vector. x' |11 12 13| x | 1 | ( y' )Cartesian = mat|21 22 23| * ( y )fractional + vec| 2 | z' |31 32 33| z | 3 | The default transformation matrix uses Rollet's axial assignments with cell vectors a,b,c aligned with orthogonal axes X,Y,Z so that c||Z and b in plane YZ.
subclass of: Real
alternative label: _atom_sites.Cartn_transf_matrix[3][2]
alternative label: _atom_sites_Cartn_tran_matrix_32
alternative label: atom_sites_Cartn_transform_mat_32

atom_sites_Cartn_transform.mat_33
type: Class
_name: _atom_sites_Cartn_transform.mat_33
_datatype: Real
_unit: reciprocal_angstroms
comment: Matrix used to transform fractional coordinates in the ATOM_SITE category to Cartesian coordinates. The axial alignments of this transformation are described in _atom_sites_Cartn_transform.axes. The 3x1 translation is defined in _atom_sites_Cartn_transform.vector. x' |11 12 13| x | 1 | ( y' )Cartesian = mat|21 22 23| * ( y )fractional + vec| 2 | z' |31 32 33| z | 3 | The default transformation matrix uses Rollet's axial assignments with cell vectors a,b,c aligned with orthogonal axes X,Y,Z so that c||Z and b in plane YZ.
subclass of: Real
alternative label: _atom_sites.Cartn_transf_matrix[3][3]
alternative label: _atom_sites_Cartn_tran_matrix_33
alternative label: atom_sites_Cartn_transform_mat_33

atom_sites_Cartn_transform.matrix
type: Class
_dimension: [3,3]
_name: _atom_sites_Cartn_transform.matrix
_datatype: Real
_unit: none
comment: 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.
subclass of: Shape3x3RealMatrix
alternative label: atom_sites_Cartn_transform_matrix

atom_sites_Cartn_transform.vec_1
type: Class
_name: _atom_sites_Cartn_transform.vec_1
_datatype: Real
_unit: reciprocal_angstroms
comment: Matrix used to transform fractional coordinates in the ATOM_SITE category to Cartesian coordinates. The axial alignments of this transformation are described in _atom_sites_Cartn_transform.axes. The 3x1 translation is defined in _atom_sites_Cartn_transform.vector. x' |11 12 13| x | 1 | ( y' )Cartesian = mat|21 22 23| * ( y )fractional + vec| 2 | z' |31 32 33| z | 3 | The default transformation matrix uses Rollet's axial assignments with cell vectors a,b,c aligned with orthogonal axes X,Y,Z so that c||Z and b in plane YZ.
subclass of: Real
alternative label: _atom_sites.Cartn_transf_vector[1]
alternative label: _atom_sites_Cartn_tran_vector_1
alternative label: atom_sites_Cartn_transform_vec_1

atom_sites_Cartn_transform.vec_2
type: Class
_name: _atom_sites_Cartn_transform.vec_2
_datatype: Real
_unit: reciprocal_angstroms
comment: Matrix used to transform fractional coordinates in the ATOM_SITE category to Cartesian coordinates. The axial alignments of this transformation are described in _atom_sites_Cartn_transform.axes. The 3x1 translation is defined in _atom_sites_Cartn_transform.vector. x' |11 12 13| x | 1 | ( y' )Cartesian = mat|21 22 23| * ( y )fractional + vec| 2 | z' |31 32 33| z | 3 | The default transformation matrix uses Rollet's axial assignments with cell vectors a,b,c aligned with orthogonal axes X,Y,Z so that c||Z and b in plane YZ.
subclass of: Real
alternative label: _atom_sites.Cartn_transf_vector[2]
alternative label: _atom_sites_Cartn_tran_vector_2
alternative label: atom_sites_Cartn_transform_vec_2

atom_sites_Cartn_transform.vec_3
type: Class
_name: _atom_sites_Cartn_transform.vec_3
_datatype: Real
_unit: reciprocal_angstroms
comment: Matrix used to transform fractional coordinates in the ATOM_SITE category to Cartesian coordinates. The axial alignments of this transformation are described in _atom_sites_Cartn_transform.axes. The 3x1 translation is defined in _atom_sites_Cartn_transform.vector. x' |11 12 13| x | 1 | ( y' )Cartesian = mat|21 22 23| * ( y )fractional + vec| 2 | z' |31 32 33| z | 3 | The default transformation matrix uses Rollet's axial assignments with cell vectors a,b,c aligned with orthogonal axes X,Y,Z so that c||Z and b in plane YZ.
subclass of: Real
alternative label: _atom_sites.Cartn_transf_vector[3]
alternative label: _atom_sites_Cartn_tran_vector_3
alternative label: atom_sites_Cartn_transform_vec_3

atom_sites_Cartn_transform.vector
type: Class
_dimension: [3]
_name: _atom_sites_Cartn_transform.vector
_datatype: Real
_unit: none
comment: 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.
subclass of: Shape3RealMatrix
alternative label: atom_sites_Cartn_transform_vector

atom_sites_ROW
type: Class
subclass of: Restriction
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subclass of: Restriction
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subclass of: Restriction
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subclass of: ROW

atom_sites_cartn_transform_ROW
type: Class
subclass of: ROW

atom_sites_fract_transform_ROW
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subclass of: ROW

atom_type_ROW
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subclass of: Restriction
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subclass of: ROW

atom_type_scat_ROW
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audit_ROW
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audit_author_ROW
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audit_contact_author_ROW
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audit_link_ROW
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audit_support_ROW
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cell_ROW
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cell_measurement_ROW
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cell_measurement_refln_ROW
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chemical_ROW
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chemical_conn_atom_ROW
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chemical_conn_bond_ROW
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chemical_formula_ROW
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cif_core_ROW
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citation_ROW
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citation_author_ROW
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computing_ROW
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database_ROW
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diffraction_ROW
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diffrn_ROW
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diffrn_attenuator_ROW
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  max qualified cardinality: 1
  on class: diffrn_attenuator.code
  on property: hasSpatialDirectPart
subclass of: ROW

diffrn_detector_ROW
type: Class
subclass of: Restriction
  max qualified cardinality: 1
  on class: diffrn_detector.details
  on property: hasSpatialDirectPart
subclass of: Restriction
  max qualified cardinality: 1
  on class: diffrn_detector.description
  on property: hasSpatialDirectPart
subclass of: Restriction
  max qualified cardinality: 1
  on class: diffrn_detector.area_resol_mean
  on property: hasSpatialDirectPart
subclass of: Restriction
  max qualified cardinality: 1
  on class: diffrn_detector.make
  on property: hasSpatialDirectPart
subclass of: Restriction
  max qualified cardinality: 1
  on class: diffrn_detector.dtime
  on property: hasSpatialDirectPart
subclass of: ROW

diffrn_measurement_ROW
type: Class
subclass of: Restriction
  max qualified cardinality: 1
  on class: diffrn_measurement.device_class
  on property: hasSpatialDirectPart
subclass of: Restriction
  max qualified cardinality: 1
  on class: diffrn_measurement.details
  on property: hasSpatialDirectPart
subclass of: Restriction
  max qualified cardinality: 1
  on class: diffrn_measurement.device_details
  on property: hasSpatialDirectPart
subclass of: Restriction
  max qualified cardinality: 1
  on class: diffrn_measurement.method
  on property: hasSpatialDirectPart
subclass of: Restriction
  max qualified cardinality: 1
  on class: diffrn_measurement.specimen_support
  on property: hasSpatialDirectPart
subclass of: Restriction
  max qualified cardinality: 1
  on class: diffrn_measurement.device_make
  on property: hasSpatialDirectPart
subclass of: Restriction
  max qualified cardinality: 1
  on class: diffrn_measurement.specimen_attachment_type
  on property: hasSpatialDirectPart
subclass of: ROW

diffrn_orient_ROW
type: Class
subclass of: ROW

diffrn_orient_matrix_ROW
type: Class
subclass of: Restriction
  max qualified cardinality: 1
  on class: diffrn_orient_matrix.UB_31
  on property: hasSpatialDirectPart
subclass of: Restriction
  max qualified cardinality: 1
  on class: diffrn_orient_matrix.UBIJ
  on property: hasSpatialDirectPart
subclass of: Restriction
  max qualified cardinality: 1
  on class: diffrn_orient_matrix.UB_13
  on property: hasSpatialDirectPart
subclass of: Restriction
  max qualified cardinality: 1
  on class: diffrn_orient_matrix.UB_11
  on property: hasSpatialDirectPart
subclass of: Restriction
  max qualified cardinality: 1
  on class: diffrn_orient_matrix.UB_21
  on property: hasSpatialDirectPart
subclass of: Restriction
  max qualified cardinality: 1
  on class: diffrn_orient_matrix.UB_33
  on property: hasSpatialDirectPart
subclass of: Restriction
  max qualified cardinality: 1
  on class: diffrn_orient_matrix.UB_12
  on property: hasSpatialDirectPart
subclass of: Restriction
  max qualified cardinality: 1
  on class: diffrn_orient_matrix.type
  on property: hasSpatialDirectPart
subclass of: Restriction
  max qualified cardinality: 1
  on class: diffrn_orient_matrix.UB_23
  on property: hasSpatialDirectPart
subclass of: Restriction
  max qualified cardinality: 1
  on class: diffrn_orient_matrix.UB_32
  on property: hasSpatialDirectPart
subclass of: Restriction
  max qualified cardinality: 1
  on class: diffrn_orient_matrix.UB_22
  on property: hasSpatialDirectPart
subclass of: ROW

diffrn_orient_refln_ROW
type: Class
subclass of: Restriction
  max qualified cardinality: 1
  on class: diffrn_orient_refln.index_k
  on property: hasSpatialDirectPart
subclass of: Restriction
  max qualified cardinality: 1
  on class: diffrn_orient_refln.angle_phi
  on property: hasSpatialDirectPart
subclass of: Restriction
  max qualified cardinality: 1
  on class: diffrn_orient_refln.angle_psi
  on property: hasSpatialDirectPart
subclass of: Restriction
  max qualified cardinality: 1
  on class: diffrn_orient_refln.index_l
  on property: hasSpatialDirectPart
subclass of: Restriction
  max qualified cardinality: 1
  on class: diffrn_orient_refln.angle_chi
  on property: hasSpatialDirectPart
subclass of: Restriction
  max qualified cardinality: 1
  on class: diffrn_orient_refln.index_h
  on property: hasSpatialDirectPart
subclass of: Restriction
  max qualified cardinality: 1
  on class: diffrn_orient_refln.hkl
  on property: hasSpatialDirectPart
subclass of: Restriction
  max qualified cardinality: 1
  on class: diffrn_orient_refln.angle_kappa
  on property: hasSpatialDirectPart
subclass of: Restriction
  max qualified cardinality: 1
  on class: diffrn_orient_refln.angle_theta
  on property: hasSpatialDirectPart
subclass of: Restriction
  max qualified cardinality: 1
  on class: diffrn_orient_refln.angle_omega
  on property: hasSpatialDirectPart
subclass of: ROW

diffrn_radiation_ROW
type: Class
subclass of: Restriction
  max qualified cardinality: 1
  on class: diffrn_radiation.probe
  on property: hasSpatialDirectPart
subclass of: Restriction
  max qualified cardinality: 1
  on class: diffrn_radiation.polarisn_norm
  on property: hasSpatialDirectPart
subclass of: Restriction
  max qualified cardinality: 1
  on class: diffrn_radiation.filter_edge
  on property: hasSpatialDirectPart
subclass of: Restriction
  max qualified cardinality: 1
  on class: diffrn_radiation.polarisn_ratio
  on property: hasSpatialDirectPart
subclass of: Restriction
  max qualified cardinality: 1
  on class: diffrn_radiation.monochromator
  on property: hasSpatialDirectPart
subclass of: Restriction
  max qualified cardinality: 1
  on class: diffrn_radiation.type
  on property: hasSpatialDirectPart
subclass of: Restriction
  max qualified cardinality: 1
  on class: diffrn_radiation.xray_symbol
  on property: hasSpatialDirectPart
subclass of: Restriction
  max qualified cardinality: 1
  on class: diffrn_radiation.inhomogeneity
  on property: hasSpatialDirectPart
subclass of: Restriction
  max qualified cardinality: 1
  on class: diffrn_radiation.collimation
  on property: hasSpatialDirectPart
subclass of: ROW

diffrn_radiation_wavelength_ROW
type: Class
subclass of: Restriction
  max qualified cardinality: 1
  on class: diffrn_radiation_wavelength.value
  on property: hasSpatialDirectPart
subclass of: Restriction
  max qualified cardinality: 1
  on class: diffrn_radiation_wavelength.id
  on property: hasSpatialDirectPart
subclass of: Restriction
  max qualified cardinality: 1
  on class: diffrn_radiation_wavelength.wt
  on property: hasSpatialDirectPart
subclass of: Restriction
  max qualified cardinality: 1
  on class: diffrn_radiation_wavelength.details
  on property: hasSpatialDirectPart
subclass of: Restriction
  max qualified cardinality: 1
  on class: diffrn_radiation_wavelength.value_su
  on property: hasSpatialDirectPart
subclass of: Restriction
  max qualified cardinality: 1
  on class: diffrn_radiation_wavelength.determination
  on property: hasSpatialDirectPart
subclass of: ROW

diffrn_refln_ROW
type: Class
subclass of: Restriction
  max qualified cardinality: 1
  on class: diffrn_refln.scan_mode
  on property: hasSpatialDirectPart
subclass of: Restriction
  max qualified cardinality: 1
  on class: diffrn_refln.intensity_net
  on property: hasSpatialDirectPart
subclass of: Restriction
  max qualified cardinality: 1
  on class: diffrn_refln.scan_rate
  on property: hasSpatialDirectPart
subclass of: Restriction
  max qualified cardinality: 1
  on class: diffrn_refln.hkl
  on property: hasSpatialDirectPart
subclass of: Restriction
  max qualified cardinality: 1
  on class: diffrn_refln.index_l
  on property: hasSpatialDirectPart
subclass of: Restriction
  max qualified cardinality: 1
  on class: diffrn_refln.wavelength_id
  on property: hasSpatialDirectPart
subclass of: Restriction
  max qualified cardinality: 1
  on class: diffrn_refln.angle_chi
  on property: hasSpatialDirectPart
subclass of: Restriction
  max qualified cardinality: 1
  on class: diffrn_refln.standard_code
  on property: hasSpatialDirectPart
subclass of: Restriction
  max qualified cardinality: 1
  on class: diffrn_refln.angle_phi
  on property: hasSpatialDirectPart
subclass of: Restriction
  max qualified cardinality: 1
  on class: diffrn_refln.counts_peak
  on property: hasSpatialDirectPart
subclass of: Restriction
  max qualified cardinality: 1
  on class: diffrn_refln.counts_bg_2
  on property: hasSpatialDirectPart
subclass of: Restriction
  max qualified cardinality: 1
  on class: diffrn_refln.sin_theta_over_lambda
  on property: hasSpatialDirectPart
subclass of: Restriction
  max qualified cardinality: 1
  on class: diffrn_refln.index_k
  on property: hasSpatialDirectPart
subclass of: Restriction
  max qualified cardinality: 1
  on class: diffrn_refln.class_code
  on property: hasSpatialDirectPart
subclass of: Restriction
  max qualified cardinality: 1
  on class: diffrn_refln.wavelength
  on property: hasSpatialDirectPart
subclass of: Restriction
  max qualified cardinality: 1
  on class: diffrn_refln.angle_kappa
  on property: hasSpatialDirectPart
subclass of: Restriction
  max qualified cardinality: 1
  on class: diffrn_refln.elapsed_time
  on property: hasSpatialDirectPart
subclass of: Restriction
  max qualified cardinality: 1
  on class: diffrn_refln.index_h
  on property: hasSpatialDirectPart
subclass of: Restriction
  max qualified cardinality: 1
  on class: diffrn_refln.detect_slit_vert
  on property: hasSpatialDirectPart
subclass of: Restriction
  max qualified cardinality: 1
  on class: diffrn_refln.attenuator_code
  on property: hasSpatialDirectPart
subclass of: Restriction
  max qualified cardinality: 1
  on class: diffrn_refln.angle_psi
  on property: hasSpatialDirectPart
subclass of: Restriction
  max qualified cardinality: 1
  on class: diffrn_refln.detect_slit_horiz
  on property: hasSpatialDirectPart
subclass of: Restriction
  max qualified cardinality: 1
  on class: diffrn_refln.angle_theta
  on property: hasSpatialDirectPart
subclass of: Restriction
  max qualified cardinality: 1
  on class: diffrn_refln.intensity_net_su
  on property: hasSpatialDirectPart
subclass of: Restriction
  max qualified cardinality: 1
  on class: diffrn_refln.scan_time_backgd
  on property: hasSpatialDirectPart
subclass of: Restriction
  max qualified cardinality: 1
  on class: diffrn_refln.counts_total
  on property: hasSpatialDirectPart
subclass of: Restriction
  max qualified cardinality: 1
  on class: diffrn_refln.scan_mode_backgd
  on property: hasSpatialDirectPart
subclass of: Restriction
  max qualified cardinality: 1
  on class: diffrn_refln.scan_width
  on property: hasSpatialDirectPart
subclass of: Restriction
  max qualified cardinality: 1
  on class: diffrn_refln.counts_net
  on property: hasSpatialDirectPart
subclass of: Restriction
  max qualified cardinality: 1
  on class: diffrn_refln.scale_group_code
  on property: hasSpatialDirectPart
subclass of: Restriction
  max qualified cardinality: 1
  on class: diffrn_refln.angle_omega
  on property: hasSpatialDirectPart
subclass of: Restriction
  max qualified cardinality: 1
  on class: diffrn_refln.counts_bg_1
  on property: hasSpatialDirectPart
subclass of: ROW

diffrn_reflns_ROW
type: Class
subclass of: Restriction
  max qualified cardinality: 1
  on class: diffrn_reflns.av_R_equivalents
  on property: hasSpatialDirectPart
subclass of: Restriction
  max qualified cardinality: 1
  on class: diffrn_reflns.number
  on property: hasSpatialDirectPart
subclass of: Restriction
  max qualified cardinality: 1
  on class: diffrn_reflns.Laue_measured_fraction_full
  on property: hasSpatialDirectPart
subclass of: Restriction
  max qualified cardinality: 1
  on class: diffrn_reflns.limit_l_max
  on property: hasSpatialDirectPart
subclass of: Restriction
  max qualified cardinality: 1
  on class: diffrn_reflns.limit_l_min
  on property: hasSpatialDirectPart
subclass of: Restriction
  max qualified cardinality: 1
  on class: diffrn_reflns.point_measured_fraction_max
  on property: hasSpatialDirectPart
subclass of: Restriction
  max qualified cardinality: 1
  on class: diffrn_reflns.limit_k_max
  on property: hasSpatialDirectPart
subclass of: Restriction
  max qualified cardinality: 1
  on class: diffrn_reflns.limit_max
  on property: hasSpatialDirectPart
subclass of: Restriction
  max qualified cardinality: 1
  on class: diffrn_reflns.limit_h_max
  on property: hasSpatialDirectPart
subclass of: Restriction
  max qualified cardinality: 1
  on class: diffrn_reflns.limit_k_min
  on property: hasSpatialDirectPart
subclass of: Restriction
  max qualified cardinality: 1
  on class: diffrn_reflns.Laue_measured_fraction_max
  on property: hasSpatialDirectPart
subclass of: Restriction
  max qualified cardinality: 1
  on class: diffrn_reflns.point_measured_fraction_full
  on property: hasSpatialDirectPart
subclass of: Restriction
  max qualified cardinality: 1
  on class: diffrn_reflns.av_sunetI_over_netI
  on property: hasSpatialDirectPart
subclass of: Restriction
  max qualified cardinality: 1
  on class: diffrn_reflns.theta_min
  on property: hasSpatialDirectPart
subclass of: Restriction
  max qualified cardinality: 1
  on class: diffrn_reflns.resolution_max
  on property: hasSpatialDirectPart
subclass of: Restriction
  max qualified cardinality: 1
  on class: diffrn_reflns.limit_h_min
  on property: hasSpatialDirectPart
subclass of: Restriction
  max qualified cardinality: 1
  on class: diffrn_reflns.resolution_full
  on property: hasSpatialDirectPart
subclass of: Restriction
  max qualified cardinality: 1
  on class: diffrn_reflns.theta_full
  on property: hasSpatialDirectPart
subclass of: Restriction
  max qualified cardinality: 1
  on class: diffrn_reflns.limit_min
  on property: hasSpatialDirectPart
subclass of: Restriction
  max qualified cardinality: 1
  on class: diffrn_reflns.reduction_process
  on property: hasSpatialDirectPart
subclass of: Restriction
  max qualified cardinality: 1
  on class: diffrn_reflns.theta_max
  on property: hasSpatialDirectPart
subclass of: ROW

diffrn_reflns_class_ROW
type: Class
subclass of: Restriction
  max qualified cardinality: 1
  on class: diffrn_reflns_class.d_res_low
  on property: hasSpatialDirectPart
subclass of: Restriction
  max qualified cardinality: 1
  on class: diffrn_reflns_class.d_res_high
  on property: hasSpatialDirectPart
subclass of: Restriction
  max qualified cardinality: 1
  on class: diffrn_reflns_class.number
  on property: hasSpatialDirectPart
subclass of: Restriction
  max qualified cardinality: 1
  on class: diffrn_reflns_class.code
  on property: hasSpatialDirectPart
subclass of: Restriction
  max qualified cardinality: 1
  on class: diffrn_reflns_class.av_R_eq
  on property: hasSpatialDirectPart
subclass of: Restriction
  max qualified cardinality: 1
  on class: diffrn_reflns_class.av_suI_over_I
  on property: hasSpatialDirectPart
subclass of: Restriction
  max qualified cardinality: 1
  on class: diffrn_reflns_class.description
  on property: hasSpatialDirectPart
subclass of: ROW

diffrn_reflns_transf_matrix_ROW
type: Class
subclass of: Restriction
  max qualified cardinality: 1
  on class: diffrn_reflns_transf_matrix.21
  on property: hasSpatialDirectPart
subclass of: Restriction
  max qualified cardinality: 1
  on class: diffrn_reflns_transf_matrix.TIJ
  on property: hasSpatialDirectPart
subclass of: Restriction
  max qualified cardinality: 1
  on class: diffrn_reflns_transf_matrix.12
  on property: hasSpatialDirectPart
subclass of: Restriction
  max qualified cardinality: 1
  on class: diffrn_reflns_transf_matrix.23
  on property: hasSpatialDirectPart
subclass of: Restriction
  max qualified cardinality: 1
  on class: diffrn_reflns_transf_matrix.32
  on property: hasSpatialDirectPart
subclass of: Restriction
  max qualified cardinality: 1
  on class: diffrn_reflns_transf_matrix.31
  on property: hasSpatialDirectPart
subclass of: Restriction
  max qualified cardinality: 1
  on class: diffrn_reflns_transf_matrix.33
  on property: hasSpatialDirectPart
subclass of: Restriction
  max qualified cardinality: 1
  on class: diffrn_reflns_transf_matrix.13
  on property: hasSpatialDirectPart
subclass of: Restriction
  max qualified cardinality: 1
  on class: diffrn_reflns_transf_matrix.22
  on property: hasSpatialDirectPart
subclass of: Restriction
  max qualified cardinality: 1
  on class: diffrn_reflns_transf_matrix.11
  on property: hasSpatialDirectPart
subclass of: ROW

diffrn_scale_group_ROW
type: Class
subclass of: Restriction
  max qualified cardinality: 1
  on class: diffrn_scale_group.code
  on property: hasSpatialDirectPart
subclass of: Restriction
  max qualified cardinality: 1
  on class: diffrn_scale_group.I_net
  on property: hasSpatialDirectPart
subclass of: ROW

diffrn_source_ROW
type: Class
subclass of: Restriction
  max qualified cardinality: 1
  on class: diffrn_source.facility
  on property: hasSpatialDirectPart
subclass of: Restriction
  max qualified cardinality: 1
  on class: diffrn_source.voltage
  on property: hasSpatialDirectPart
subclass of: Restriction
  max qualified cardinality: 1
  on class: diffrn_source.current
  on property: hasSpatialDirectPart
subclass of: Restriction
  max qualified cardinality: 1
  on class: diffrn_source.power
  on property: hasSpatialDirectPart
subclass of: Restriction
  max qualified cardinality: 1
  on class: diffrn_source.target
  on property: hasSpatialDirectPart
subclass of: Restriction
  max qualified cardinality: 1
  on class: diffrn_source.description
  on property: hasSpatialDirectPart
subclass of: Restriction
  max qualified cardinality: 1
  on class: diffrn_source.make
  on property: hasSpatialDirectPart
subclass of: Restriction
  max qualified cardinality: 1
  on class: diffrn_source.details
  on property: hasSpatialDirectPart
subclass of: Restriction
  max qualified cardinality: 1
  on class: diffrn_source.size
  on property: hasSpatialDirectPart
subclass of: Restriction
  max qualified cardinality: 1
  on class: diffrn_source.device
  on property: hasSpatialDirectPart
subclass of: Restriction
  max qualified cardinality: 1
  on class: diffrn_source.take_off_angle
  on property: hasSpatialDirectPart
subclass of: Restriction
  max qualified cardinality: 1
  on class: diffrn_source.beamline
  on property: hasSpatialDirectPart
subclass of: ROW

diffrn_standard_ROW
type: Class
subclass of: Restriction
  max qualified cardinality: 1
  on class: diffrn_standard.interval_time
  on property: hasSpatialDirectPart
subclass of: Restriction
  max qualified cardinality: 1
  on class: diffrn_standard.scale_su_average
  on property: hasSpatialDirectPart
subclass of: Restriction
  max qualified cardinality: 1
  on class: diffrn_standard.decay_percent
  on property: hasSpatialDirectPart
subclass of: Restriction
  max qualified cardinality: 1
  on class: diffrn_standard.interval_count
  on property: hasSpatialDirectPart
subclass of: Restriction
  max qualified cardinality: 1
  on class: diffrn_standard.number
  on property: hasSpatialDirectPart
subclass of: ROW

diffrn_standard_refln_ROW
type: Class
subclass of: Restriction
  max qualified cardinality: 1
  on class: diffrn_standard_refln.index_k
  on property: hasSpatialDirectPart
subclass of: Restriction
  max qualified cardinality: 1
  on class: diffrn_standard_refln.code
  on property: hasSpatialDirectPart
subclass of: Restriction
  max qualified cardinality: 1
  on class: diffrn_standard_refln.hkl
  on property: hasSpatialDirectPart
subclass of: Restriction
  max qualified cardinality: 1
  on class: diffrn_standard_refln.index_h
  on property: hasSpatialDirectPart
subclass of: Restriction
  max qualified cardinality: 1
  on class: diffrn_standard_refln.index_l
  on property: hasSpatialDirectPart
subclass of: ROW

display_ROW
type: Class
subclass of: ROW

display_colour_ROW
type: Class
subclass of: Restriction
  max qualified cardinality: 1
  on class: display_colour.RGB
  on property: hasSpatialDirectPart
subclass of: Restriction
  max qualified cardinality: 1
  on class: display_colour.blue
  on property: hasSpatialDirectPart
subclass of: Restriction
  max qualified cardinality: 1
  on class: display_colour.red
  on property: hasSpatialDirectPart
subclass of: Restriction
  max qualified cardinality: 1
  on class: display_colour.green
  on property: hasSpatialDirectPart
subclass of: Restriction
  max qualified cardinality: 1
  on class: display_colour.hue
  on property: hasSpatialDirectPart
subclass of: ROW

exptl_ROW
type: Class
subclass of: Restriction
  max qualified cardinality: 1
  on class: exptl.transmission_factor_max
  on property: hasSpatialDirectPart
subclass of: Restriction
  max qualified cardinality: 1
  on class: exptl.method_details
  on property: hasSpatialDirectPart
subclass of: Restriction
  max qualified cardinality: 1
  on class: exptl.method
  on property: hasSpatialDirectPart
subclass of: Restriction
  max qualified cardinality: 1
  on class: exptl.special_details
  on property: hasSpatialDirectPart
subclass of: Restriction
  max qualified cardinality: 1
  on class: exptl.crystals_number
  on property: hasSpatialDirectPart
subclass of: Restriction
  max qualified cardinality: 1
  on class: exptl.transmission_factor_min
  on property: hasSpatialDirectPart
subclass of: ROW

exptl_absorpt_ROW
type: Class
subclass of: Restriction
  max qualified cardinality: 1
  on class: exptl_absorpt.coefficient_mu
  on property: hasSpatialDirectPart
subclass of: Restriction
  max qualified cardinality: 1
  on class: exptl_absorpt.correction_T_max
  on property: hasSpatialDirectPart
subclass of: Restriction
  max qualified cardinality: 1
  on class: exptl_absorpt.correction_T_min
  on property: hasSpatialDirectPart
subclass of: Restriction
  max qualified cardinality: 1
  on class: exptl_absorpt.process_details
  on property: hasSpatialDirectPart
subclass of: Restriction
  max qualified cardinality: 1
  on class: exptl_absorpt.correction_type
  on property: hasSpatialDirectPart
subclass of: ROW

exptl_crystal_ROW
type: Class
subclass of: Restriction
  max qualified cardinality: 1
  on class: exptl_crystal.density_meas_temp_su
  on property: hasSpatialDirectPart
subclass of: Restriction
  max qualified cardinality: 1
  on class: exptl_crystal.pressure_history
  on property: hasSpatialDirectPart
subclass of: Restriction
  max qualified cardinality: 1
  on class: exptl_crystal.thermal_history
  on property: hasSpatialDirectPart
subclass of: Restriction
  max qualified cardinality: 1
  on class: exptl_crystal.size_rad
  on property: hasSpatialDirectPart
subclass of: Restriction
  max qualified cardinality: 1
  on class: exptl_crystal.recrystallization_method
  on property: hasSpatialDirectPart
subclass of: Restriction
  max qualified cardinality: 1
  on class: exptl_crystal.colour
  on property: hasSpatialDirectPart
subclass of: Restriction
  max qualified cardinality: 1
  on class: exptl_crystal.size_length
  on property: hasSpatialDirectPart
subclass of: Restriction
  max qualified cardinality: 1
  on class: exptl_crystal.size_max
  on property: hasSpatialDirectPart
subclass of: Restriction
  max qualified cardinality: 1
  on class: exptl_crystal.density_meas_temp
  on property: hasSpatialDirectPart
subclass of: Restriction
  max qualified cardinality: 1
  on class: exptl_crystal.description
  on property: hasSpatialDirectPart
subclass of: Restriction
  max qualified cardinality: 1
  on class: exptl_crystal.density_meas
  on property: hasSpatialDirectPart
subclass of: Restriction
  max qualified cardinality: 1
  on class: exptl_crystal.density_meas_lt
  on property: hasSpatialDirectPart
subclass of: Restriction
  max qualified cardinality: 1
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  on property: hasSpatialDirectPart
subclass of: Restriction
  max qualified cardinality: 1
  on class: exptl_crystal.density_meas_su
  on property: hasSpatialDirectPart
subclass of: Restriction
  max qualified cardinality: 1
  on class: exptl_crystal.density_method
  on property: hasSpatialDirectPart
subclass of: Restriction
  max qualified cardinality: 1
  on class: exptl_crystal.id
  on property: hasSpatialDirectPart
subclass of: Restriction
  max qualified cardinality: 1
  on class: exptl_crystal.density_meas_temp_lt
  on property: hasSpatialDirectPart
subclass of: Restriction
  max qualified cardinality: 1
  on class: exptl_crystal.size_mid
  on property: hasSpatialDirectPart
subclass of: Restriction
  max qualified cardinality: 1
  on class: exptl_crystal.F_000
  on property: hasSpatialDirectPart
subclass of: Restriction
  max qualified cardinality: 1
  on class: exptl_crystal.preparation
  on property: hasSpatialDirectPart
subclass of: Restriction
  max qualified cardinality: 1
  on class: exptl_crystal.size_min
  on property: hasSpatialDirectPart
subclass of: Restriction
  max qualified cardinality: 1
  on class: exptl_crystal.density_meas_temp_gt
  on property: hasSpatialDirectPart
subclass of: Restriction
  max qualified cardinality: 1
  on class: exptl_crystal.density_meas_gt
  on property: hasSpatialDirectPart
subclass of: ROW

exptl_crystal_appearance_ROW
type: Class
subclass of: Restriction
  max qualified cardinality: 1
  on class: exptl_crystal_appearance.general
  on property: hasSpatialDirectPart
subclass of: Restriction
  max qualified cardinality: 1
  on class: exptl_crystal_appearance.intensity
  on property: hasSpatialDirectPart
subclass of: Restriction
  max qualified cardinality: 1
  on class: exptl_crystal_appearance.hue
  on property: hasSpatialDirectPart
subclass of: ROW

exptl_crystal_face_ROW
type: Class
subclass of: Restriction
  max qualified cardinality: 1
  on class: exptl_crystal_face.index_k
  on property: hasSpatialDirectPart
subclass of: Restriction
  max qualified cardinality: 1
  on class: exptl_crystal_face.hkl
  on property: hasSpatialDirectPart
subclass of: Restriction
  max qualified cardinality: 1
  on class: exptl_crystal_face.diffr_psi
  on property: hasSpatialDirectPart
subclass of: Restriction
  max qualified cardinality: 1
  on class: exptl_crystal_face.perp_dist
  on property: hasSpatialDirectPart
subclass of: Restriction
  max qualified cardinality: 1
  on class: exptl_crystal_face.diffr_kappa
  on property: hasSpatialDirectPart
subclass of: Restriction
  max qualified cardinality: 1
  on class: exptl_crystal_face.diffr_chi
  on property: hasSpatialDirectPart
subclass of: Restriction
  max qualified cardinality: 1
  on class: exptl_crystal_face.index_l
  on property: hasSpatialDirectPart
subclass of: Restriction
  max qualified cardinality: 1
  on class: exptl_crystal_face.index_h
  on property: hasSpatialDirectPart
subclass of: Restriction
  max qualified cardinality: 1
  on class: exptl_crystal_face.diffr_phi
  on property: hasSpatialDirectPart
subclass of: ROW

function_ROW
type: Class
subclass of: Restriction
  max qualified cardinality: 1
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  on property: hasSpatialDirectPart
subclass of: Restriction
  max qualified cardinality: 1
  on class: function.Closest
  on property: hasSpatialDirectPart
subclass of: Restriction
  max qualified cardinality: 1
  on class: function.SymEquiv
  on property: hasSpatialDirectPart
subclass of: Restriction
  max qualified cardinality: 1
  on class: function.SeitzFromJones
  on property: hasSpatialDirectPart
subclass of: Restriction
  max qualified cardinality: 1
  on class: function.SymKey
  on property: hasSpatialDirectPart
subclass of: Restriction
  max qualified cardinality: 1
  on class: function.SymLat
  on property: hasSpatialDirectPart
subclass of: Restriction
  max qualified cardinality: 1
  on class: function.AtomType
  on property: hasSpatialDirectPart
subclass of: ROW

geom_ROW
type: Class
subclass of: Restriction
  max qualified cardinality: 1
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  on property: hasSpatialDirectPart
subclass of: Restriction
  max qualified cardinality: 1
  on class: geom.bond_distance_min
  on property: hasSpatialDirectPart
subclass of: Restriction
  max qualified cardinality: 1
  on class: geom.contact_distance_incr
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subclass of: Restriction
  max qualified cardinality: 1
  on class: geom.contact_distance_min
  on property: hasSpatialDirectPart
subclass of: Restriction
  max qualified cardinality: 1
  on class: geom.bond_distance_incr
  on property: hasSpatialDirectPart
subclass of: ROW

geom_angle_ROW
type: Class
subclass of: Restriction
  max qualified cardinality: 1
  on class: geom_angle.site_symmetry_2
  on property: hasSpatialDirectPart
subclass of: Restriction
  max qualified cardinality: 1
  on class: geom_angle.site_symmetry_3
  on property: hasSpatialDirectPart
subclass of: Restriction
  max qualified cardinality: 1
  on class: geom_angle.site_symmetry_1
  on property: hasSpatialDirectPart
subclass of: Restriction
  max qualified cardinality: 1
  on class: geom_angle.atom_site_label_2
  on property: hasSpatialDirectPart
subclass of: Restriction
  max qualified cardinality: 1
  on class: geom_angle.id
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subclass of: Restriction
  max qualified cardinality: 1
  on class: geom_angle.atom_site_label_1
  on property: hasSpatialDirectPart
subclass of: Restriction
  max qualified cardinality: 1
  on class: geom_angle.publ_flag
  on property: hasSpatialDirectPart
subclass of: Restriction
  max qualified cardinality: 1
  on class: geom_angle.atom_site_label_3
  on property: hasSpatialDirectPart
subclass of: Restriction
  max qualified cardinality: 1
  on class: geom_angle.value_su
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subclass of: Restriction
  max qualified cardinality: 1
  on class: geom_angle.value
  on property: hasSpatialDirectPart
subclass of: Restriction
  max qualified cardinality: 1
  on class: geom_angle.distances
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subclass of: ROW

geom_bond_ROW
type: Class
subclass of: Restriction
  max qualified cardinality: 1
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  on property: hasSpatialDirectPart
subclass of: Restriction
  max qualified cardinality: 1
  on class: geom_bond.valence
  on property: hasSpatialDirectPart
subclass of: Restriction
  max qualified cardinality: 1
  on class: geom_bond.site_symmetry_1
  on property: hasSpatialDirectPart
subclass of: Restriction
  max qualified cardinality: 1
  on class: geom_bond.distance_su
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subclass of: Restriction
  max qualified cardinality: 1
  on class: geom_bond.id
  on property: hasSpatialDirectPart
subclass of: Restriction
  max qualified cardinality: 1
  on class: geom_bond.site_symmetry_2
  on property: hasSpatialDirectPart
subclass of: Restriction
  max qualified cardinality: 1
  on class: geom_bond.distance
  on property: hasSpatialDirectPart
subclass of: Restriction
  max qualified cardinality: 1
  on class: geom_bond.publ_flag
  on property: hasSpatialDirectPart
subclass of: Restriction
  max qualified cardinality: 1
  on class: geom_bond.atom_site_label_1
  on property: hasSpatialDirectPart
subclass of: Restriction
  max qualified cardinality: 1
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subclass of: ROW

geom_contact_ROW
type: Class
subclass of: Restriction
  max qualified cardinality: 1
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  on property: hasSpatialDirectPart
subclass of: Restriction
  max qualified cardinality: 1
  on class: geom_contact.atom_site_label_1
  on property: hasSpatialDirectPart
subclass of: Restriction
  max qualified cardinality: 1
  on class: geom_contact.distance
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subclass of: Restriction
  max qualified cardinality: 1
  on class: geom_contact.id
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subclass of: Restriction
  max qualified cardinality: 1
  on class: geom_contact.atom_site_label_2
  on property: hasSpatialDirectPart
subclass of: Restriction
  max qualified cardinality: 1
  on class: geom_contact.publ_flag
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subclass of: Restriction
  max qualified cardinality: 1
  on class: geom_contact.site_symmetry_1
  on property: hasSpatialDirectPart
subclass of: Restriction
  max qualified cardinality: 1
  on class: geom_contact.site_symmetry_2
  on property: hasSpatialDirectPart
subclass of: ROW

geom_hbond_ROW
type: Class
subclass of: Restriction
  max qualified cardinality: 1
  on class: geom_hbond.atom_site_label_H
  on property: hasSpatialDirectPart
subclass of: Restriction
  max qualified cardinality: 1
  on class: geom_hbond.distance_DA_su
  on property: hasSpatialDirectPart
subclass of: Restriction
  max qualified cardinality: 1
  on class: geom_hbond.angle_DHA_su
  on property: hasSpatialDirectPart
subclass of: Restriction
  max qualified cardinality: 1
  on class: geom_hbond.atom_site_label_D
  on property: hasSpatialDirectPart
subclass of: Restriction
  max qualified cardinality: 1
  on class: geom_hbond.distance_HA
  on property: hasSpatialDirectPart
subclass of: Restriction
  max qualified cardinality: 1
  on class: geom_hbond.site_symmetry_D
  on property: hasSpatialDirectPart
subclass of: Restriction
  max qualified cardinality: 1
  on class: geom_hbond.distance_DH
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subclass of: Restriction
  max qualified cardinality: 1
  on class: geom_hbond.site_symmetry_A
  on property: hasSpatialDirectPart
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  max qualified cardinality: 1
  on class: geom_hbond.distance_HA_su
  on property: hasSpatialDirectPart
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  max qualified cardinality: 1
  on class: geom_hbond.site_symmetry_H
  on property: hasSpatialDirectPart
subclass of: Restriction
  max qualified cardinality: 1
  on class: geom_hbond.id
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subclass of: Restriction
  max qualified cardinality: 1
  on class: geom_hbond.atom_site_label_A
  on property: hasSpatialDirectPart
subclass of: Restriction
  max qualified cardinality: 1
  on class: geom_hbond.publ_flag
  on property: hasSpatialDirectPart
subclass of: Restriction
  max qualified cardinality: 1
  on class: geom_hbond.distance_DH_su
  on property: hasSpatialDirectPart
subclass of: Restriction
  max qualified cardinality: 1
  on class: geom_hbond.angle_DHA
  on property: hasSpatialDirectPart
subclass of: Restriction
  max qualified cardinality: 1
  on class: geom_hbond.distance_DA
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subclass of: ROW

geom_torsion_ROW
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subclass of: Restriction
  max qualified cardinality: 1
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  on property: hasSpatialDirectPart
subclass of: Restriction
  max qualified cardinality: 1
  on class: geom_torsion.atom_site_label_3
  on property: hasSpatialDirectPart
subclass of: Restriction
  max qualified cardinality: 1
  on class: geom_torsion.angle
  on property: hasSpatialDirectPart
subclass of: Restriction
  max qualified cardinality: 1
  on class: geom_torsion.site_symmetry_1
  on property: hasSpatialDirectPart
subclass of: Restriction
  max qualified cardinality: 1
  on class: geom_torsion.distances
  on property: hasSpatialDirectPart
subclass of: Restriction
  max qualified cardinality: 1
  on class: geom_torsion.site_symmetry_2
  on property: hasSpatialDirectPart
subclass of: Restriction
  max qualified cardinality: 1
  on class: geom_torsion.site_symmetry_3
  on property: hasSpatialDirectPart
subclass of: Restriction
  max qualified cardinality: 1
  on class: geom_torsion.atom_site_label_2
  on property: hasSpatialDirectPart
subclass of: Restriction
  max qualified cardinality: 1
  on class: geom_torsion.id
  on property: hasSpatialDirectPart
subclass of: Restriction
  max qualified cardinality: 1
  on class: geom_torsion.atom_site_label_1
  on property: hasSpatialDirectPart
subclass of: Restriction
  max qualified cardinality: 1
  on class: geom_torsion.atom_site_label_4
  on property: hasSpatialDirectPart
subclass of: Restriction
  max qualified cardinality: 1
  on class: geom_torsion.angle_su
  on property: hasSpatialDirectPart
subclass of: Restriction
  max qualified cardinality: 1
  on class: geom_torsion.publ_flag
  on property: hasSpatialDirectPart
subclass of: ROW

journal_ROW
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  max qualified cardinality: 1
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  on property: hasSpatialDirectPart
subclass of: Restriction
  max qualified cardinality: 1
  on class: journal.coden_ASTM
  on property: hasSpatialDirectPart
subclass of: Restriction
  max qualified cardinality: 1
  on class: journal.language
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subclass of: Restriction
  max qualified cardinality: 1
  on class: journal.data_validation_number
  on property: hasSpatialDirectPart
subclass of: Restriction
  max qualified cardinality: 1
  on class: journal.suppl_publ_pages
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subclass of: Restriction
  max qualified cardinality: 1
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subclass of: Restriction
  max qualified cardinality: 1
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subclass of: Restriction
  max qualified cardinality: 1
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  on property: hasSpatialDirectPart
subclass of: Restriction
  max qualified cardinality: 1
  on class: journal.page_last
  on property: hasSpatialDirectPart
subclass of: Restriction
  max qualified cardinality: 1
  on class: journal.year
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subclass of: Restriction
  max qualified cardinality: 1
  on class: journal.validation_number
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subclass of: Restriction
  max qualified cardinality: 1
  on class: journal.volume
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subclass of: Restriction
  max qualified cardinality: 1
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subclass of: Restriction
  max qualified cardinality: 1
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subclass of: Restriction
  max qualified cardinality: 1
  on class: journal.paper_category
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subclass of: ROW

journal_coeditor_ROW
type: Class
subclass of: Restriction
  max qualified cardinality: 1
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subclass of: Restriction
  max qualified cardinality: 1
  on class: journal_coeditor.name
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subclass of: Restriction
  max qualified cardinality: 1
  on class: journal_coeditor.phone
  on property: hasSpatialDirectPart
subclass of: Restriction
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  on class: journal_coeditor.fax
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subclass of: Restriction
  max qualified cardinality: 1
  on class: journal_coeditor.code
  on property: hasSpatialDirectPart
subclass of: Restriction
  max qualified cardinality: 1
  on class: journal_coeditor.notes
  on property: hasSpatialDirectPart
subclass of: Restriction
  max qualified cardinality: 1
  on class: journal_coeditor.address
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subclass of: ROW

journal_date_ROW
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  max qualified cardinality: 1
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subclass of: Restriction
  max qualified cardinality: 1
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subclass of: Restriction
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subclass of: Restriction
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subclass of: Restriction
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subclass of: Restriction
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  on property: hasSpatialDirectPart
subclass of: Restriction
  max qualified cardinality: 1
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  on property: hasSpatialDirectPart
subclass of: Restriction
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  on class: journal_date.from_coeditor
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  on class: journal_date.accepted
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subclass of: Restriction
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  on class: journal_date.recd_electronic
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subclass of: ROW

journal_index_ROW
type: Class
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subclass of: Restriction
  max qualified cardinality: 1
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subclass of: Restriction
  max qualified cardinality: 1
  on class: journal_index.type
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subclass of: Restriction
  max qualified cardinality: 1
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subclass of: ROW

journal_techeditor_ROW
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subclass of: Restriction
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subclass of: Restriction
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  on class: journal_techeditor.code
  on property: hasSpatialDirectPart
subclass of: Restriction
  max qualified cardinality: 1
  on class: journal_techeditor.name
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subclass of: Restriction
  max qualified cardinality: 1
  on class: journal_techeditor.phone
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  on class: journal_techeditor.notes
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  on class: journal_techeditor.address
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subclass of: Restriction
  max qualified cardinality: 1
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subclass of: ROW

model_ROW
type: Class
subclass of: ROW

model_site_ROW
type: Class
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  max qualified cardinality: 1
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subclass of: Restriction
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  on class: model_site.index
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subclass of: Restriction
  max qualified cardinality: 1
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subclass of: Restriction
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subclass of: Restriction
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subclass of: Restriction
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  on class: model_site.display_colour
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subclass of: Restriction
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subclass of: Restriction
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  on class: model_site.adp_matrix_beta
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  on class: model_site.label
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subclass of: Restriction
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  on class: model_site.radius_contact
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subclass of: Restriction
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subclass of: ROW

publ_ROW
type: Class
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subclass of: ROW

publ_author_ROW
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subclass of: Restriction
  max qualified cardinality: 1
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subclass of: Restriction
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subclass of: Restriction
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subclass of: Restriction
  max qualified cardinality: 1
  on class: publ_author.id_audit
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subclass of: Restriction
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  on class: publ_author.address
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subclass of: Restriction
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  on class: publ_author.email
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subclass of: ROW

publ_body_ROW
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subclass of: Restriction
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subclass of: Restriction
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subclass of: Restriction
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publ_contact_author_ROW
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subclass of: Restriction
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  on class: publ_contact_author.address
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  on class: publ_contact_author.id_orcid
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subclass of: Restriction
  max qualified cardinality: 1
  on class: publ_contact_author.fax
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  on class: publ_contact_author.email
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subclass of: Restriction
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subclass of: ROW

publ_manuscript_ROW
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subclass of: Restriction
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subclass of: Restriction
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  on class: publ_manuscript.text
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subclass of: ROW

publ_manuscript_incl_extra_ROW
type: Class
subclass of: Restriction
  max qualified cardinality: 1
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  on property: hasSpatialDirectPart
subclass of: Restriction
  max qualified cardinality: 1
  on class: publ_manuscript_incl_extra.info
  on property: hasSpatialDirectPart
subclass of: Restriction
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  on class: publ_manuscript_incl_extra.defn
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subclass of: ROW

publ_requested_ROW
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subclass of: Restriction
  max qualified cardinality: 1
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subclass of: Restriction
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subclass of: Restriction
  max qualified cardinality: 1
  on class: publ_requested.category
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subclass of: ROW

publ_section_ROW
type: Class
subclass of: Restriction
  max qualified cardinality: 1
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  on property: hasSpatialDirectPart
subclass of: Restriction
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publication_ROW
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refine_ROW
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refine_diff_ROW
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refine_ls_ROW
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refine_ls_class_ROW
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refln_ROW
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subclass of: Restriction
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  on property: hasSpatialDirectPart
subclass of: ROW

reflns_ROW
type: Class
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subclass of: Restriction
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subclass of: ROW

reflns_class_ROW
type: Class
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subclass of: Restriction
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subclass of: ROW

reflns_scale_ROW
type: Class
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  max qualified cardinality: 1
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subclass of: Restriction
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subclass of: ROW

reflns_shell_ROW
type: Class
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subclass of: Restriction
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subclass of: Restriction
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subclass of: Restriction
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subclass of: Restriction
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subclass of: Restriction
  max qualified cardinality: 1
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subclass of: Restriction
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subclass of: Restriction
  max qualified cardinality: 1
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subclass of: ROW

space_group_ROW
type: Class
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  on property: hasSpatialDirectPart
subclass of: Restriction
  max qualified cardinality: 1
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  on property: hasSpatialDirectPart
subclass of: Restriction
  max qualified cardinality: 1
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subclass of: Restriction
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  max qualified cardinality: 1
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  on property: hasSpatialDirectPart
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  max qualified cardinality: 1
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subclass of: Restriction
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  max qualified cardinality: 1
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  on property: hasSpatialDirectPart
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subclass of: ROW

space_group_Wyckoff.coords_xyz
type: Class
_name: _space_group_Wyckoff.coords_xyz
_datatype: Code
example: coordinates of Wyckoff site with 2.. symmetry
example: x,1/2,0
comment: 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.
subclass of: Code
alternative label: space_group_Wyckoff_coords_xyz

space_group_Wyckoff.id
type: Class
_name: _space_group_Wyckoff.id
_datatype: Code
comment: An arbitrary code that is unique to a particular Wyckoff position.
subclass of: Code
alternative label: space_group_Wyckoff_id

space_group_Wyckoff.letter
type: Class
_name: _space_group_Wyckoff.letter
_datatype: Text
comment: The Wyckoff letter associated with this position, as given in International Tables for Crystallography Volume A. The enumeration value '\a' corresponds to the Greek letter 'alpha' used in International Tables. Ref: International Tables for Crystallography (2002). Volume A, Space-group symmetry, edited by Th. Hahn, 5th ed. Dordrecht: Kluwer Academic Publishers.
subclass of: Text
alternative label: space_group_Wyckoff_letter

space_group_Wyckoff.multiplicity
type: Class
_name: _space_group_Wyckoff.multiplicity
_datatype: Integer
_unit: none
comment: 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.
subclass of: Integer
alternative label: space_group_Wyckoff_multiplicity

space_group_Wyckoff.site_symmetry
type: Class
_name: _space_group_Wyckoff.site_symmetry
_datatype: Code
example: 2..
example: 2.22
example: 42.2
example: 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.
example: position 2b in space group No. 94, P 42 21 2
example: position 6b in space group No. 222, P n -3 n
comment: 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.
subclass of: Code
alternative label: space_group_Wyckoff_site_symmetry

space_group_generator_ROW
type: Class
subclass of: Restriction
  max qualified cardinality: 1
  on class: space_group_generator.xyz
  on property: hasSpatialDirectPart
subclass of: Restriction
  max qualified cardinality: 1
  on class: space_group_generator.key
  on property: hasSpatialDirectPart
subclass of: ROW

space_group_symop_ROW
type: Class
subclass of: Restriction
  max qualified cardinality: 1
  on class: space_group_symop.operation_description
  on property: hasSpatialDirectPart
subclass of: Restriction
  max qualified cardinality: 1
  on class: space_group_symop.T
  on property: hasSpatialDirectPart
subclass of: Restriction
  max qualified cardinality: 1
  on class: space_group_symop.R
  on property: hasSpatialDirectPart
subclass of: Restriction
  max qualified cardinality: 1
  on class: space_group_symop.RT
  on property: hasSpatialDirectPart
subclass of: Restriction
  max qualified cardinality: 1
  on class: space_group_symop.Seitz_matrix
  on property: hasSpatialDirectPart
subclass of: Restriction
  max qualified cardinality: 1
  on class: space_group_symop.operation_xyz
  on property: hasSpatialDirectPart
subclass of: Restriction
  max qualified cardinality: 1
  on class: space_group_symop.id
  on property: hasSpatialDirectPart
subclass of: ROW

space_group_wyckoff_ROW
type: Class
subclass of: ROW

structure_ROW
type: Class
subclass of: ROW

valence_ROW
type: Class
subclass of: ROW

valence_param_ROW
type: Class
subclass of: Restriction
  max qualified cardinality: 1
  on class: valence_param.atom_1_valence
  on property: hasSpatialDirectPart
subclass of: Restriction
  max qualified cardinality: 1
  on class: valence_param.atom_2
  on property: hasSpatialDirectPart
subclass of: Restriction
  max qualified cardinality: 1
  on class: valence_param.id
  on property: hasSpatialDirectPart
subclass of: Restriction
  max qualified cardinality: 1
  on class: valence_param.atom_2_valence
  on property: hasSpatialDirectPart
subclass of: Restriction
  max qualified cardinality: 1
  on class: valence_param.ref_id
  on property: hasSpatialDirectPart
subclass of: Restriction
  max qualified cardinality: 1
  on class: valence_param.Ro
  on property: hasSpatialDirectPart
subclass of: Restriction
  max qualified cardinality: 1
  on class: valence_param.details
  on property: hasSpatialDirectPart
subclass of: Restriction
  max qualified cardinality: 1
  on class: valence_param.atom_1
  on property: hasSpatialDirectPart
subclass of: Restriction
  max qualified cardinality: 1
  on class: valence_param.B
  on property: hasSpatialDirectPart
subclass of: ROW

valence_ref_ROW
type: Class
subclass of: Restriction
  max qualified cardinality: 1
  on class: valence_ref.id
  on property: hasSpatialDirectPart
subclass of: Restriction
  max qualified cardinality: 1
  on class: valence_ref.reference
  on property: hasSpatialDirectPart
subclass of: ROW

CIF_DATA_BLOCK
type: Class
comment: A class representing a data block in a CIF file.
subclass of: Restriction
  on property: hasSpatialDirectPart
  some values from: TABLE
subclass of: CIF

Imag
type: Class
comment: Floating-point imaginary number.
subclass of: Real

hasDateTimeData
type: DatatypeProperty
range: dateTime

hasFloatData
type: DatatypeProperty
range: double
sub property of: hasNumericalData

hasIntegerData
type: DatatypeProperty
range: integer
sub property of: hasNumericalData

hasUriData
type: DatatypeProperty
range: anyURI
sub property of: topDataProperty

Shape4x4RealMatrix
type: Class
subclass of: Restriction
  on class: Shape4RealMatrix
  on property: hasSpatialDirectPart
  qualified cardinality: 4
subclass of: Matrix

atom_site.B_equiv_geom_mean
type: Class
_name: _atom_site.B_equiv_geom_mean
_datatype: Real
_unit: angstrom_squared
comment: 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.
subclass of: Real
alternative label: _atom_site_B_equiv_geom_mean
alternative label: atom_site_B_equiv_geom_mean

atom_site.B_equiv_geom_mean_su
type: Class
_name: _atom_site.B_equiv_geom_mean_su
_datatype: Real
_unit: angstrom_squared
comment: Standard uncertainty of the equivalent isotropic atomic displacement parameter, B(equiv), in angstroms squared, calculated as the geometric mean of the anisotropic atomic displacement parameters.
subclass of: Real
alternative label: _atom_site.B_equiv_geom_mean_esd
alternative label: _atom_site_B_equiv_geom_mean_su
alternative label: atom_site_B_equiv_geom_mean_su

atom_site.B_iso_or_equiv
type: Class
_name: _atom_site.B_iso_or_equiv
_datatype: Real
_unit: angstrom_squared
comment: Isotropic atomic displacement parameter, or equivalent isotropic atomic displacement parameter, B(equiv), in angstroms squared, calculated from anisotropic temperature factor parameters. B(equiv) = (1/3) sum~i~[sum~j~(B^ij^ a*~i~ a*~j~ a~i~ a~j~)] a = the real-space cell lengths a* = the reciprocal-space cell lengths B^ij^ = 8 pi^2^ U^ij^ Ref: Fischer, R. X. & Tillmanns, E. (1988). Acta Cryst. C44, 775-776. The IUCr Commission on Nomenclature recommends against the use of B for reporting atomic displacement parameters. U, being directly proportional to B, is preferred.
subclass of: Real
alternative label: _atom_site_B_iso_or_equiv
alternative label: atom_site_B_iso_or_equiv

atom_site.B_iso_or_equiv_su
type: Class
_name: _atom_site.B_iso_or_equiv_su
_datatype: Real
_unit: angstrom_squared
comment: Standard uncertainty of the isotropic atomic displacement parameter, or equivalent isotropic atomic displacement parameter, B(equiv), in angstroms squared, calculated from anisotropic temperature factor parameters.
subclass of: Real
alternative label: _atom_site.B_iso_or_equiv_esd
alternative label: _atom_site_B_iso_or_equiv_su
alternative label: atom_site_B_iso_or_equiv_su

atom_site.Cartn_x
type: Class
_name: _atom_site.Cartn_x
_datatype: Real
_unit: angstroms
comment: The atom site coordinates in angstroms specified according to a set of orthogonal Cartesian axes related to the cell axes as specified by the _atom_sites_Cartn_transform.axes description.
subclass of: Real
alternative label: _atom_site_Cartn_x
alternative label: atom_site_Cartn_x

atom_site.Cartn_x_su
type: Class
_name: _atom_site.Cartn_x_su
_datatype: Real
_unit: angstroms
comment: Standard uncertainty values of the atom site coordinates in angstroms specified according to a set of orthogonal Cartesian axes related to the cell axes as specified by the _atom_sites_Cartn_transform.axes description.
subclass of: Real
alternative label: _atom_site.Cartn_x_esd
alternative label: _atom_site_Cartn_x_su
alternative label: atom_site_Cartn_x_su

atom_site.Cartn_xyz
type: Class
_dimension: [3]
_name: _atom_site.Cartn_xyz
_datatype: Real
_unit: none
comment: Vector of Cartesian (orthogonal angstrom) atom site coordinates.
subclass of: Shape3RealMatrix
alternative label: atom_site_Cartn_xyz

atom_site.Cartn_y
type: Class
_name: _atom_site.Cartn_y
_datatype: Real
_unit: angstroms
comment: The atom site coordinates in angstroms specified according to a set of orthogonal Cartesian axes related to the cell axes as specified by the _atom_sites_Cartn_transform.axes description.
subclass of: Real
alternative label: _atom_site_Cartn_y
alternative label: atom_site_Cartn_y

atom_site.Cartn_y_su
type: Class
_name: _atom_site.Cartn_y_su
_datatype: Real
_unit: angstroms
comment: Standard uncertainty values of the atom site coordinates in angstroms specified according to a set of orthogonal Cartesian axes related to the cell axes as specified by the _atom_sites_Cartn_transform.axes description.
subclass of: Real
alternative label: _atom_site.Cartn_y_esd
alternative label: _atom_site_Cartn_y_su
alternative label: atom_site_Cartn_y_su

atom_site.Cartn_z
type: Class
_name: _atom_site.Cartn_z
_datatype: Real
_unit: angstroms
comment: The atom site coordinates in angstroms specified according to a set of orthogonal Cartesian axes related to the cell axes as specified by the _atom_sites_Cartn_transform.axes description.
subclass of: Real
alternative label: _atom_site_Cartn_z
alternative label: atom_site_Cartn_z

atom_site.Cartn_z_su
type: Class
_name: _atom_site.Cartn_z_su
_datatype: Real
_unit: angstroms
comment: Standard uncertainty values of the atom site coordinates in angstroms specified according to a set of orthogonal Cartesian axes related to the cell axes as specified by the _atom_sites_Cartn_transform.axes description.
subclass of: Real
alternative label: _atom_site.Cartn_z_esd
alternative label: _atom_site_Cartn_z_su
alternative label: atom_site_Cartn_z_su

atom_site.U_equiv_geom_mean
type: Class
_name: _atom_site.U_equiv_geom_mean
_datatype: Real
_unit: angstrom_squared
comment: 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^
subclass of: Real
alternative label: _atom_site_U_equiv_geom_mean
alternative label: atom_site_U_equiv_geom_mean

atom_site.U_equiv_geom_mean_su
type: Class
_name: _atom_site.U_equiv_geom_mean_su
_datatype: Real
_unit: angstrom_squared
comment: Standard uncertainty values (esds) of the U(equiv).
subclass of: Real
alternative label: _atom_site.U_equiv_geom_mean_esd
alternative label: _atom_site_U_equiv_geom_mean_su
alternative label: atom_site_U_equiv_geom_mean_su

atom_site.U_iso_or_equiv
type: Class
_name: _atom_site.U_iso_or_equiv
_datatype: Real
_unit: angstrom_squared
comment: Isotropic atomic displacement parameter, or equivalent isotropic atomic displacement parameter, U(equiv), in angstroms squared, calculated from anisotropic atomic displacement parameters. U(equiv) = (1/3) sum~i~[sum~j~(U^ij^ a*~i~ a*~j~ a~i~ a~j~)] a = the real-space cell lengths a* = the reciprocal-space cell lengths Ref: Fischer, R. X. & Tillmanns, E. (1988). Acta Cryst. C44, 775-776.
subclass of: Real
alternative label: _atom_site_U_iso_or_equiv
alternative label: atom_site_U_iso_or_equiv

atom_site.U_iso_or_equiv_su
type: Class
_name: _atom_site.U_iso_or_equiv_su
_datatype: Real
_unit: angstrom_squared
comment: Standard uncertainty values (esds) of the U(iso) or U(equiv).
subclass of: Real
alternative label: _atom_site.U_iso_or_equiv_esd
alternative label: _atom_site_U_iso_or_equiv_su
alternative label: atom_site_U_iso_or_equiv_su

atom_site.Wyckoff_symbol
type: Class
_name: _atom_site.Wyckoff_symbol
_datatype: Code
comment: The Wyckoff symbol (letter) as listed in the space-group section of International Tables for Crystallography, Vol. A (1987).
subclass of: Code
alternative label: _atom_site_Wyckoff_symbol
alternative label: atom_site_Wyckoff_symbol

atom_site.adp_type
type: Class
_name: _atom_site.adp_type
_datatype: Text
comment: Code for type of atomic displacement parameters used for the site.
subclass of: Text
alternative label: _atom_site.thermal_displace_type
alternative label: _atom_site_adp_type
alternative label: _atom_site_thermal_displace_type
alternative label: atom_site_adp_type

atom_site_aniso.B_11
type: Class
_name: _atom_site_aniso.B_11
_datatype: Real
_unit: angstrom_squared
comment: These are the standard anisotropic atomic displacement components in angstroms squared which appear in the structure factor term: T = exp{-1/4 sum~i~ [ sum~j~ (B^ij^ h~i~ h~j~ a*~i~ a*~j~) ] } h = the Miller indices a* = the reciprocal-space cell lengths The unique elements of the real symmetric matrix are entered by row. The IUCr Commission on Nomenclature recommends against the use of B for reporting atomic displacement parameters. U, being directly proportional to B, is preferred.
subclass of: Real
alternative label: _atom_site.aniso_B[1][1]
alternative label: _atom_site_aniso_B_11
alternative label: _atom_site_anisotrop.B[1][1]
alternative label: atom_site_aniso_B_11

atom_site_aniso.B_11_su
type: Class
_name: _atom_site_aniso.B_11_su
_datatype: Real
_unit: angstrom_squared
comment: These are the standard uncertainty values (SU) for the standard form of the Bij anisotropic atomic displacement components (see _aniso_BIJ). Because these values are TYPE measurand, the su values may in practice be auto generated as part of the Bij calculation.
subclass of: Real
alternative label: _atom_site.aniso_B[1][1]_esd
alternative label: _atom_site_aniso_B_11_su
alternative label: _atom_site_anisotrop.B[1][1]_esd
alternative label: atom_site_aniso_B_11_su

atom_site_aniso.B_12
type: Class
_name: _atom_site_aniso.B_12
_datatype: Real
_unit: angstrom_squared
comment: These are the standard anisotropic atomic displacement components in angstroms squared which appear in the structure factor term: T = exp{-1/4 sum~i~ [ sum~j~ (B^ij^ h~i~ h~j~ a*~i~ a*~j~) ] } h = the Miller indices a* = the reciprocal-space cell lengths The unique elements of the real symmetric matrix are entered by row. The IUCr Commission on Nomenclature recommends against the use of B for reporting atomic displacement parameters. U, being directly proportional to B, is preferred.
subclass of: Real
alternative label: _atom_site.aniso_B[1][2]
alternative label: _atom_site_aniso_B_12
alternative label: _atom_site_anisotrop.B[1][2]
alternative label: atom_site_aniso_B_12

atom_site_aniso.B_12_su
type: Class
_name: _atom_site_aniso.B_12_su
_datatype: Real
_unit: angstrom_squared
comment: These are the standard uncertainty values (SU) for the standard form of the Bij anisotropic atomic displacement components (see _aniso_BIJ). Because these values are TYPE measurand, the su values may in practice be auto generated as part of the Bij calculation.
subclass of: Real
alternative label: _atom_site.aniso_B[1][2]_esd
alternative label: _atom_site_aniso_B_12_su
alternative label: _atom_site_anisotrop.B[1][2]_esd
alternative label: atom_site_aniso_B_12_su

atom_site_aniso.B_13
type: Class
_name: _atom_site_aniso.B_13
_datatype: Real
_unit: angstrom_squared
comment: These are the standard anisotropic atomic displacement components in angstroms squared which appear in the structure factor term: T = exp{-1/4 sum~i~ [ sum~j~ (B^ij^ h~i~ h~j~ a*~i~ a*~j~) ] } h = the Miller indices a* = the reciprocal-space cell lengths The unique elements of the real symmetric matrix are entered by row. The IUCr Commission on Nomenclature recommends against the use of B for reporting atomic displacement parameters. U, being directly proportional to B, is preferred.
subclass of: Real
alternative label: _atom_site.aniso_B[1][3]
alternative label: _atom_site_aniso_B_13
alternative label: _atom_site_anisotrop.B[1][3]
alternative label: atom_site_aniso_B_13

atom_site_aniso.B_13_su
type: Class
_name: _atom_site_aniso.B_13_su
_datatype: Real
_unit: angstrom_squared
comment: These are the standard uncertainty values (SU) for the standard form of the Bij anisotropic atomic displacement components (see _aniso_BIJ). Because these values are TYPE measurand, the su values may in practice be auto generated as part of the Bij calculation.
subclass of: Real
alternative label: _atom_site.aniso_B[1][3]_esd
alternative label: _atom_site_aniso_B_13_su
alternative label: _atom_site_anisotrop.B[1][3]_esd
alternative label: atom_site_aniso_B_13_su

atom_site_aniso.B_22
type: Class
_name: _atom_site_aniso.B_22
_datatype: Real
_unit: angstrom_squared
comment: These are the standard anisotropic atomic displacement components in angstroms squared which appear in the structure factor term: T = exp{-1/4 sum~i~ [ sum~j~ (B^ij^ h~i~ h~j~ a*~i~ a*~j~) ] } h = the Miller indices a* = the reciprocal-space cell lengths The unique elements of the real symmetric matrix are entered by row. The IUCr Commission on Nomenclature recommends against the use of B for reporting atomic displacement parameters. U, being directly proportional to B, is preferred.
subclass of: Real
alternative label: _atom_site.aniso_B[2][2]
alternative label: _atom_site_aniso_B_22
alternative label: _atom_site_anisotrop.B[2][2]
alternative label: atom_site_aniso_B_22

atom_site_aniso.B_22_su
type: Class
_name: _atom_site_aniso.B_22_su
_datatype: Real
_unit: angstrom_squared
comment: These are the standard uncertainty values (SU) for the standard form of the Bij anisotropic atomic displacement components (see _aniso_BIJ). Because these values are TYPE measurand, the su values may in practice be auto generated as part of the Bij calculation.
subclass of: Real
alternative label: _atom_site.aniso_B[2][2]_esd
alternative label: _atom_site_aniso_B_22_su
alternative label: _atom_site_anisotrop.B[2][2]_esd
alternative label: atom_site_aniso_B_22_su

atom_site_aniso.B_23
type: Class
_name: _atom_site_aniso.B_23
_datatype: Real
_unit: angstrom_squared
comment: These are the standard anisotropic atomic displacement components in angstroms squared which appear in the structure factor term: T = exp{-1/4 sum~i~ [ sum~j~ (B^ij^ h~i~ h~j~ a*~i~ a*~j~) ] } h = the Miller indices a* = the reciprocal-space cell lengths The unique elements of the real symmetric matrix are entered by row. The IUCr Commission on Nomenclature recommends against the use of B for reporting atomic displacement parameters. U, being directly proportional to B, is preferred.
subclass of: Real
alternative label: _atom_site.aniso_B[2][3]
alternative label: _atom_site_aniso_B_23
alternative label: _atom_site_anisotrop.B[2][3]
alternative label: atom_site_aniso_B_23

atom_site_aniso.B_23_su
type: Class
_name: _atom_site_aniso.B_23_su
_datatype: Real
_unit: angstrom_squared
comment: These are the standard uncertainty values (SU) for the standard form of the Bij anisotropic atomic displacement components (see _aniso_BIJ). Because these values are TYPE measurand, the su values may in practice be auto generated as part of the Bij calculation.
subclass of: Real
alternative label: _atom_site.aniso_B[2][3]_esd
alternative label: _atom_site_aniso_B_23_su
alternative label: _atom_site_anisotrop.B[2][3]_esd
alternative label: atom_site_aniso_B_23_su

atom_site_aniso.B_33
type: Class
_name: _atom_site_aniso.B_33
_datatype: Real
_unit: angstrom_squared
comment: These are the standard anisotropic atomic displacement components in angstroms squared which appear in the structure factor term: T = exp{-1/4 sum~i~ [ sum~j~ (B^ij^ h~i~ h~j~ a*~i~ a*~j~) ] } h = the Miller indices a* = the reciprocal-space cell lengths The unique elements of the real symmetric matrix are entered by row. The IUCr Commission on Nomenclature recommends against the use of B for reporting atomic displacement parameters. U, being directly proportional to B, is preferred.
subclass of: Real
alternative label: _atom_site.aniso_B[3][3]
alternative label: _atom_site_aniso_B_33
alternative label: _atom_site_anisotrop.B[3][3]
alternative label: atom_site_aniso_B_33

atom_site_aniso.B_33_su
type: Class
_name: _atom_site_aniso.B_33_su
_datatype: Real
_unit: angstrom_squared
comment: These are the standard uncertainty values (SU) for the standard form of the Bij anisotropic atomic displacement components (see _aniso_BIJ). Because these values are TYPE measurand, the su values may in practice be auto generated as part of the Bij calculation.
subclass of: Real
alternative label: _atom_site.aniso_B[3][3]_esd
alternative label: _atom_site_aniso_B_33_su
alternative label: _atom_site_anisotrop.B[3][3]_esd
alternative label: atom_site_aniso_B_33_su

atom_site_aniso.U_11
type: Class
_name: _atom_site_aniso.U_11
_datatype: Real
_unit: angstrom_squared
comment: These are the standard anisotropic atomic displacement components in angstroms squared which appear in the structure factor term: T = exp{-2pi^2^ sum~i~ [sum~j~ (U^ij^ h~i~ h~j~ a*~i~ a*~j~) ] } h = the Miller indices a* = the reciprocal-space cell lengths The unique elements of the real symmetric matrix are entered by row.
subclass of: Real
alternative label: _atom_site.aniso_U[1][1]
alternative label: _atom_site_aniso_U_11
alternative label: _atom_site_anisotrop.U[1][1]
alternative label: atom_site_aniso_U_11

atom_site_aniso.U_11_su
type: Class
_name: _atom_site_aniso.U_11_su
_datatype: Real
_unit: angstrom_squared
comment: These are the standard uncertainty values (SU) for the standard form of the Uij anisotropic atomic displacement components (see _aniso_UIJ). Because these values are TYPE measurand, the su values may in practice be auto generated as part of the Uij calculation.
subclass of: Real
alternative label: _atom_site.aniso_U[1][1]_esd
alternative label: _atom_site_aniso_U_11_su
alternative label: _atom_site_anisotrop.U[1][1]_esd
alternative label: atom_site_aniso_U_11_su

atom_site_aniso.U_12
type: Class
_name: _atom_site_aniso.U_12
_datatype: Real
_unit: angstrom_squared
comment: These are the standard anisotropic atomic displacement components in angstroms squared which appear in the structure factor term: T = exp{-2pi^2^ sum~i~ [sum~j~ (U^ij^ h~i~ h~j~ a*~i~ a*~j~) ] } h = the Miller indices a* = the reciprocal-space cell lengths The unique elements of the real symmetric matrix are entered by row.
subclass of: Real
alternative label: _atom_site.aniso_U[1][2]
alternative label: _atom_site_aniso_U_12
alternative label: _atom_site_anisotrop.U[1][2]
alternative label: atom_site_aniso_U_12

atom_site_aniso.U_12_su
type: Class
_name: _atom_site_aniso.U_12_su
_datatype: Real
_unit: angstrom_squared
comment: These are the standard uncertainty values (SU) for the standard form of the Uij anisotropic atomic displacement components (see _aniso_UIJ). Because these values are TYPE measurand, the su values may in practice be auto generated as part of the Uij calculation.
subclass of: Real
alternative label: _atom_site.aniso_U[1][2]_esd
alternative label: _atom_site_aniso_U_12_su
alternative label: _atom_site_anisotrop.U[1][2]_esd
alternative label: atom_site_aniso_U_12_su

atom_site_aniso.U_13
type: Class
_name: _atom_site_aniso.U_13
_datatype: Real
_unit: angstrom_squared
comment: These are the standard anisotropic atomic displacement components in angstroms squared which appear in the structure factor term: T = exp{-2pi^2^ sum~i~ [sum~j~ (U^ij^ h~i~ h~j~ a*~i~ a*~j~) ] } h = the Miller indices a* = the reciprocal-space cell lengths The unique elements of the real symmetric matrix are entered by row.
subclass of: Real
alternative label: _atom_site.aniso_U[1][3]
alternative label: _atom_site_aniso_U_13
alternative label: _atom_site_anisotrop.U[1][3]
alternative label: atom_site_aniso_U_13

atom_site_aniso.U_13_su
type: Class
_name: _atom_site_aniso.U_13_su
_datatype: Real
_unit: angstrom_squared
comment: These are the standard uncertainty values (SU) for the standard form of the Uij anisotropic atomic displacement components (see _aniso_UIJ). Because these values are TYPE measurand, the su values may in practice be auto generated as part of the Uij calculation.
subclass of: Real
alternative label: _atom_site.aniso_U[1][3]_esd
alternative label: _atom_site_aniso_U_13_su
alternative label: _atom_site_anisotrop.U[1][3]_esd
alternative label: atom_site_aniso_U_13_su

atom_site_aniso.U_22
type: Class
_name: _atom_site_aniso.U_22
_datatype: Real
_unit: angstrom_squared
comment: These are the standard anisotropic atomic displacement components in angstroms squared which appear in the structure factor term: T = exp{-2pi^2^ sum~i~ [sum~j~ (U^ij^ h~i~ h~j~ a*~i~ a*~j~) ] } h = the Miller indices a* = the reciprocal-space cell lengths The unique elements of the real symmetric matrix are entered by row.
subclass of: Real
alternative label: _atom_site.aniso_U[2][2]
alternative label: _atom_site_aniso_U_22
alternative label: _atom_site_anisotrop.U[2][2]
alternative label: atom_site_aniso_U_22

atom_site_aniso.U_22_su
type: Class
_name: _atom_site_aniso.U_22_su
_datatype: Real
_unit: angstrom_squared
comment: These are the standard uncertainty values (SU) for the standard form of the Uij anisotropic atomic displacement components (see _aniso_UIJ). Because these values are TYPE measurand, the su values may in practice be auto generated as part of the Uij calculation.
subclass of: Real
alternative label: _atom_site.aniso_U[2][2]_esd
alternative label: _atom_site_aniso_U_22_su
alternative label: _atom_site_anisotrop.U[2][2]_esd
alternative label: atom_site_aniso_U_22_su

atom_site_aniso.U_23
type: Class
_name: _atom_site_aniso.U_23
_datatype: Real
_unit: angstrom_squared
comment: These are the standard anisotropic atomic displacement components in angstroms squared which appear in the structure factor term: T = exp{-2pi^2^ sum~i~ [sum~j~ (U^ij^ h~i~ h~j~ a*~i~ a*~j~) ] } h = the Miller indices a* = the reciprocal-space cell lengths The unique elements of the real symmetric matrix are entered by row.
subclass of: Real
alternative label: _atom_site.aniso_U[2][3]
alternative label: _atom_site_aniso_U_23
alternative label: _atom_site_anisotrop.U[2][3]
alternative label: atom_site_aniso_U_23

atom_site_aniso.U_23_su
type: Class
_name: _atom_site_aniso.U_23_su
_datatype: Real
_unit: angstrom_squared
comment: These are the standard uncertainty values (SU) for the standard form of the Uij anisotropic atomic displacement components (see _aniso_UIJ). Because these values are TYPE measurand, the su values may in practice be auto generated as part of the Uij calculation.
subclass of: Real
alternative label: _atom_site.aniso_U[2][3]_esd
alternative label: _atom_site_aniso_U_23_su
alternative label: _atom_site_anisotrop.U[2][3]_esd
alternative label: atom_site_aniso_U_23_su

atom_site_aniso.U_33
type: Class
_name: _atom_site_aniso.U_33
_datatype: Real
_unit: angstrom_squared
comment: These are the standard anisotropic atomic displacement components in angstroms squared which appear in the structure factor term: T = exp{-2pi^2^ sum~i~ [sum~j~ (U^ij^ h~i~ h~j~ a*~i~ a*~j~) ] } h = the Miller indices a* = the reciprocal-space cell lengths The unique elements of the real symmetric matrix are entered by row.
subclass of: Real
alternative label: _atom_site.aniso_U[3][3]
alternative label: _atom_site_aniso_U_33
alternative label: _atom_site_anisotrop.U[3][3]
alternative label: atom_site_aniso_U_33

atom_site_aniso.U_33_su
type: Class
_name: _atom_site_aniso.U_33_su
_datatype: Real
_unit: angstrom_squared
comment: These are the standard uncertainty values (SU) for the standard form of the Uij anisotropic atomic displacement components (see _aniso_UIJ). Because these values are TYPE measurand, the su values may in practice be auto generated as part of the Uij calculation.
subclass of: Real
alternative label: _atom_site.aniso_U[3][3]_esd
alternative label: _atom_site_aniso_U_33_su
alternative label: _atom_site_anisotrop.U[3][3]_esd
alternative label: atom_site_aniso_U_33_su

atom_site_aniso.label
type: Class
_name: _atom_site_aniso.label
_datatype: Code
comment: 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.
subclass of: Code
alternative label: _atom_site_aniso_label
alternative label: _atom_site_anisotrop.id
alternative label: atom_site_aniso_label

atom_site_aniso.matrix_B
type: Class
_dimension: [3,3]
_name: _atom_site_aniso.matrix_B
_datatype: Real
_unit: none
comment: The symmetric anisotropic atomic displacement matrix B.
subclass of: Shape3x3RealMatrix
alternative label: atom_site_aniso_matrix_B

atom_site_aniso.matrix_U
type: Class
_dimension: [3,3]
_name: _atom_site_aniso.matrix_U
_datatype: Real
_unit: none
comment: The symmetric anisotropic atomic displacement matrix U.
subclass of: Shape3x3RealMatrix
alternative label: atom_site_aniso_matrix_U

atom_site_aniso.ratio
type: Class
_name: _atom_site_aniso.ratio
_datatype: Real
_unit: none
comment: Ratio of the maximum to minimum eigenvalues of the atomic displacement (thermal) ellipsoids.
subclass of: Real
alternative label: _atom_site.aniso_ratio
alternative label: _atom_site_aniso_ratio
alternative label: _atom_site_anisotrop.ratio
alternative label: atom_site_aniso_ratio

atom_site_aniso.type_symbol
type: Class
_name: _atom_site_aniso.type_symbol
_datatype: Code
comment: This _atom_type.symbol code links the anisotropic atom parameters to the atom type data associated with this site and must match one of the _atom_type.symbol codes in this list.
subclass of: Code
alternative label: _atom_site_aniso_type_symbol
alternative label: _atom_site_anisotrop.type_symbol
alternative label: atom_site_aniso_type_symbol

atom_site.attached_hydrogens
type: Class
_name: _atom_site.attached_hydrogens
_datatype: Integer
_unit: none
example: 1
example: 2
example: 4
example: ammonium nitrogen
example: hydroxyl oxygen
example: water oxygen
comment: Number of hydrogen atoms attached to the atom at this site excluding any H atoms for which coordinates (measured or calculated) are given.
subclass of: Integer
alternative label: _atom_site_attached_hydrogens
alternative label: atom_site_attached_hydrogens

atom_site.calc_attached_atom
type: Class
_name: _atom_site.calc_attached_atom
_datatype: Code
comment: The _atom_site.label of the atom site to which the 'geometry- calculated' atom site is attached.
subclass of: Code
alternative label: _atom_site_calc_attached_atom
alternative label: atom_site_calc_attached_atom

atom_site.calc_flag
type: Class
_name: _atom_site.calc_flag
_datatype: Text
comment: 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.
subclass of: Text
alternative label: _atom_site_calc_flag
alternative label: atom_site_calc_flag

atom_site.chemical_conn_number
type: Class
_name: _atom_site.chemical_conn_number
_datatype: Integer
_unit: none
comment: This number links an atom site to the chemical connectivity list. It must match a number specified by _chemical_conn_atom.number.
subclass of: Integer
alternative label: _atom_site_chemical_conn_number
alternative label: atom_site_chemical_conn_number

atom_site.constraints
type: Class
_name: _atom_site.constraints
_datatype: Text
example: pop=1.0-pop(Zn3)
comment: A description of the constraints applied to parameters at this site during refinement. See also _atom_site.refinement_flags and _refine_ls.number_constraints.
subclass of: Text
alternative label: _atom_site_constraints
alternative label: atom_site_constraints

atom_site.description
type: Class
_name: _atom_site.description
_datatype: Text
example: Ag/Si disordered
comment: A description of special aspects of this site. See also _atom_site.refinement_flags.
subclass of: Text
alternative label: _atom_site.details
alternative label: _atom_site_description
alternative label: atom_site_description

atom_site.disorder_assembly
type: Class
_name: _atom_site.disorder_assembly
_datatype: Code
example: A
example: B
example: S
example: disordered methyl assembly with groups 1 and 2
example: disordered sites independent of symmetry
example: disordered sites related by a mirror
comment: A code which identifies a cluster of atoms that show long range positional disorder but are locally ordered. Within each such cluster of atoms, _atom_site.disorder_group is used to identify the sites that are simultaneously occupied. This field is only needed if there is more than one cluster of disordered atoms showing independent local order.
subclass of: Code
alternative label: _atom_site_disorder_assembly
alternative label: atom_site_disorder_assembly

atom_site.disorder_group
type: Class
_name: _atom_site.disorder_group
_datatype: Code
example: -1
example: 1
example: 2
example: symmetry-independent disordered site
example: unique disordered site in group 1
example: unique disordered site in group 2
comment: A code that identifies a group of positionally disordered atom sites that are locally simultaneously occupied. Atoms that are positionally disordered over two or more sites (e.g. the H atoms of a methyl group that exists in two orientations) can be assigned to two or more groups. Sites belonging to the same group are simultaneously occupied, but those belonging to different groups are not. A minus prefix (e.g. "-1") is used to indicate sites disordered about a special position.
subclass of: Code
alternative label: _atom_site_disorder_group
alternative label: atom_site_disorder_group

atom_site.fract_x
type: Class
_name: _atom_site.fract_x
_datatype: Real
_unit: none
comment: Atom site coordinates as fractions of the cell length values.
subclass of: Real
alternative label: _atom_site_fract_x
alternative label: atom_site_fract_x

atom_site.fract_x_su
type: Class
_name: _atom_site.fract_x_su
_datatype: Real
_unit: none
comment: Standard uncertainty value of the atom site coordinates as fractions of the cell length values.
subclass of: Real
alternative label: _atom_site.fract_x_esd
alternative label: _atom_site_fract_x_su
alternative label: atom_site_fract_x_su

atom_site.fract_xyz
type: Class
_dimension: [3]
_name: _atom_site.fract_xyz
_datatype: Real
_unit: none
comment: Vector of atom site coordinates projected onto the crystal unit cell as fractions of the cell lengths.
subclass of: Shape3RealMatrix
alternative label: atom_site_fract_xyz

atom_site.fract_y
type: Class
_name: _atom_site.fract_y
_datatype: Real
_unit: none
comment: Atom site coordinates as fractions of the cell length values.
subclass of: Real
alternative label: _atom_site_fract_y
alternative label: atom_site_fract_y

atom_site.fract_y_su
type: Class
_name: _atom_site.fract_y_su
_datatype: Real
_unit: none
comment: Standard uncertainty value of the atom site coordinates as fractions of the cell length values.
subclass of: Real
alternative label: _atom_site.fract_y_esd
alternative label: _atom_site_fract_y_su
alternative label: atom_site_fract_y_su

atom_site.fract_z
type: Class
_name: _atom_site.fract_z
_datatype: Real
_unit: none
comment: Atom site coordinates as fractions of the cell length values.
subclass of: Real
alternative label: _atom_site_fract_z
alternative label: atom_site_fract_z

atom_site.fract_z_su
type: Class
_name: _atom_site.fract_z_su
_datatype: Real
_unit: none
comment: Standard uncertainty value of the atom site coordinates as fractions of the cell length values.
subclass of: Real
alternative label: _atom_site.fract_z_esd
alternative label: _atom_site_fract_z_su
alternative label: atom_site_fract_z_su

atom_site.label
type: Class
_name: _atom_site.label
_datatype: Code
example: C12
example: C_a_phe_83_a_0
example: Ca3g28
example: Fe3+17
example: H*251
example: Zn_Zn_301_A_0
comment: This label is a unique identifier for a particular site in the asymmetric unit of the crystal unit cell. It is made up of components, _atom_site.label_component_0 to *_6, which may be specified as separate data items. Component 0 usually matches one of the specified _atom_type.symbol codes. This is not mandatory if an _atom_site.type_symbol item is included in the atom site list. The _atom_site.type_symbol always takes precedence over an _atom_site.label in the identification of the atom type. The label components 1 to 6 are optional, and normally only components 0 and 1 are used. Note that components 0 and 1 are concatenated, while all other components, if specified, are separated by an underline character. Underline separators are only used if higher-order components exist. If an intermediate component is not used it may be omitted provided the underline separators are inserted. For example the label 'C233__ggg' is acceptable and represents the components C, 233, '', and ggg. Each label may have a different number of components.
subclass of: Code
alternative label: _atom_site.id
alternative label: _atom_site_label
alternative label: atom_site_label

atom_site.label_component_0
type: Class
_name: _atom_site.label_component_0
_datatype: Code
comment: Component_0 is normally a code which matches identically with one of the _atom_type.symbol codes. If this is the case then the rules governing the _atom_type.symbol code apply. If, however, the data item _atom_site.type_symbol is also specified in the atom site list, component 0 need not match this symbol or adhere to any of the _atom_type.symbol rules. Component_1 is referred to as the "atom number". When component 0 is the atom type code, it is used to number the sites with the same atom type. This component code must start with at least one digit which is not followed by a + or - sign (to distinguish it from the component 0 rules). Components_2 to 6 contain the identifier, residue, sequence, asymmetry identifier and alternate codes, respectively. These codes may be composed of any characters except an underline.
subclass of: Code
alternative label: _atom_site_label_component_0
alternative label: atom_site_label_component_0

atom_site.label_component_1
type: Class
_name: _atom_site.label_component_1
_datatype: Code
comment: See label_component_0 description.
subclass of: Code
alternative label: _atom_site_label_component_1
alternative label: atom_site_label_component_1

atom_site.label_component_2
type: Class
_name: _atom_site.label_component_2
_datatype: Code
comment: See label_component_0 description.
subclass of: Code
alternative label: _atom_site_label_component_2
alternative label: atom_site_label_component_2

atom_site.label_component_3
type: Class
_name: _atom_site.label_component_3
_datatype: Code
comment: See label_component_0 description.
subclass of: Code
alternative label: _atom_site_label_component_3
alternative label: atom_site_label_component_3

atom_site.label_component_4
type: Class
_name: _atom_site.label_component_4
_datatype: Code
comment: See label_component_0 description.
subclass of: Code
alternative label: _atom_site_label_component_4
alternative label: atom_site_label_component_4

atom_site.label_component_5
type: Class
_name: _atom_site.label_component_5
_datatype: Code
comment: See label_component_0 description.
subclass of: Code
alternative label: _atom_site_label_component_5
alternative label: atom_site_label_component_5

atom_site.label_component_6
type: Class
_name: _atom_site.label_component_6
_datatype: Code
comment: See label_component_0 description.
subclass of: Code
alternative label: _atom_site_label_component_6
alternative label: atom_site_label_component_6

atom_site.occupancy
type: Class
_name: _atom_site.occupancy
_datatype: Real
_unit: none
comment: 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).
subclass of: Real
alternative label: _atom_site_occupancy
alternative label: atom_site_occupancy

atom_site.occupancy_su
type: Class
_name: _atom_site.occupancy_su
_datatype: Real
_unit: none
comment: Standard uncertainty of the fraction of the atom type present at this site.
subclass of: Real
alternative label: _atom_site.occupancy_esd
alternative label: _atom_site_occupancy_su
alternative label: atom_site_occupancy_su

atom_site.refinement_flags
type: Class
_name: _atom_site.refinement_flags
_datatype: Text
comment: 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.
subclass of: Text
alternative label: _atom_site_refinement_flags
alternative label: atom_site_refinement_flags

atom_site.refinement_flags_adp
type: Class
_name: _atom_site.refinement_flags_adp
_datatype: Text
comment: A code which indicates the refinement restraints or constraints applied to the atomic displacement parameters of this site.
subclass of: Text
alternative label: _atom_site_refinement_flags_adp
alternative label: atom_site_refinement_flags_adp

atom_site.refinement_flags_occupancy
type: Class
_name: _atom_site.refinement_flags_occupancy
_datatype: Text
comment: A code which indicates the refinement restraints or constraints applied to the occupancy of this site.
subclass of: Text
alternative label: _atom_site_refinement_flags_occupancy
alternative label: atom_site_refinement_flags_occupancy

atom_site.refinement_flags_posn
type: Class
_name: _atom_site.refinement_flags_posn
_datatype: Text
comment: A code which indicates the refinement restraints or constraints applied to the positional coordinates of this site.
subclass of: Text
alternative label: _atom_site_refinement_flags_posn
alternative label: atom_site_refinement_flags_posn

atom_site.restraints
type: Class
_name: _atom_site.restraints
_datatype: Text
example: restrained to planar ring
comment: A description of restraints applied to specific parameters at this site during refinement. See also _atom_site.refinement_flags and _refine_ls.number_restraints.
subclass of: Text
alternative label: _atom_site_restraints
alternative label: atom_site_restraints

atom_site.site_symmetry_multiplicity
type: Class
_name: _atom_site.site_symmetry_multiplicity
_datatype: Integer
_unit: none
comment: 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.
subclass of: Integer
alternative label: _atom_site.symmetry_multiplicity
alternative label: _atom_site_site_symmetry_multiplicity
alternative label: _atom_site_symmetry_multiplicity
alternative label: atom_site_site_symmetry_multiplicity

atom_site.site_symmetry_order
type: Class
_name: _atom_site.site_symmetry_order
_datatype: Integer
_unit: none
comment: 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
subclass of: Integer
alternative label: _atom_site_site_symmetry_order
alternative label: atom_site_site_symmetry_order

atom_site.tensor_beta
type: Class
_dimension: [3,3]
_name: _atom_site.tensor_beta
_datatype: Real
_unit: none
comment: The symmetric anisotropic atomic displacement tensor beta[I,J] appears in a structure factor expression as: t = exp -[ beta11 h h + ............ 2 beta23 k l ] It is related to the adp matrices U(IJ) and B(IJ) as follows: t = exp -2pi**2 ( U11 h h a* a* + ...... 2 U23 k l b* c* ) t = exp - 0.25 ( B11 h h a* a* + ...... 2 B23 k l b* c* )
subclass of: Shape3x3RealMatrix
alternative label: atom_site_tensor_beta

atom_site.type_symbol
type: Class
_name: _atom_site.type_symbol
_datatype: Code
example: Cu
example: Cu2+
example: O1-
example: S
comment: 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.
subclass of: Code
alternative label: _atom_site_type_symbol
alternative label: atom_site_type_symbol

atom_sites_fract_transform.axes
type: Class
_name: _atom_sites_fract_transform.axes
_datatype: Text
example: a parallel to x; b in the plane of x & y
comment: 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.
subclass of: Text
alternative label: _atom_sites.fract_transform_axes
alternative label: _atom_sites_fract_transform_axes
alternative label: atom_sites_fract_transform_axes

atom_sites_fract_transform.mat_11
type: Class
_name: _atom_sites_fract_transform.mat_11
_datatype: Real
_unit: none
comment: Matrix used to transform Cartesian coordinates in the ATOM_SITE category to fractional coordinates. The axial alignments of this transformation are described in _atom_sites_fract_transform.axes. The 3x1 translation is defined in _atom_sites_fract_transform.vector. x' |11 12 13| x | 1 | ( y' )fractional = mat|21 22 23| * ( y )Cartesian + vec| 2 | z' |31 32 33| z | 3 | The default transformation matrix uses Rollet's axial assignments with cell vectors a,b,c aligned with orthogonal axes X,Y,Z so that c||Z and b in plane YZ.
subclass of: Real
alternative label: _atom_sites.fract_transf_matrix[1][1]
alternative label: _atom_sites_fract_tran_matrix_11
alternative label: atom_sites_fract_transform_mat_11

atom_sites_fract_transform.mat_12
type: Class
_name: _atom_sites_fract_transform.mat_12
_datatype: Real
_unit: none
comment: Matrix used to transform Cartesian coordinates in the ATOM_SITE category to fractional coordinates. The axial alignments of this transformation are described in _atom_sites_fract_transform.axes. The 3x1 translation is defined in _atom_sites_fract_transform.vector. x' |11 12 13| x | 1 | ( y' )fractional = mat|21 22 23| * ( y )Cartesian + vec| 2 | z' |31 32 33| z | 3 | The default transformation matrix uses Rollet's axial assignments with cell vectors a,b,c aligned with orthogonal axes X,Y,Z so that c||Z and b in plane YZ.
subclass of: Real
alternative label: _atom_sites.fract_transf_matrix[1][2]
alternative label: _atom_sites_fract_tran_matrix_12
alternative label: atom_sites_fract_transform_mat_12

atom_sites_fract_transform.mat_13
type: Class
_name: _atom_sites_fract_transform.mat_13
_datatype: Real
_unit: none
comment: Matrix used to transform Cartesian coordinates in the ATOM_SITE category to fractional coordinates. The axial alignments of this transformation are described in _atom_sites_fract_transform.axes. The 3x1 translation is defined in _atom_sites_fract_transform.vector. x' |11 12 13| x | 1 | ( y' )fractional = mat|21 22 23| * ( y )Cartesian + vec| 2 | z' |31 32 33| z | 3 | The default transformation matrix uses Rollet's axial assignments with cell vectors a,b,c aligned with orthogonal axes X,Y,Z so that c||Z and b in plane YZ.
subclass of: Real
alternative label: _atom_sites.fract_transf_matrix[1][3]
alternative label: _atom_sites_fract_tran_matrix_13
alternative label: atom_sites_fract_transform_mat_13

atom_sites_fract_transform.mat_21
type: Class
_name: _atom_sites_fract_transform.mat_21
_datatype: Real
_unit: none
comment: Matrix used to transform Cartesian coordinates in the ATOM_SITE category to fractional coordinates. The axial alignments of this transformation are described in _atom_sites_fract_transform.axes. The 3x1 translation is defined in _atom_sites_fract_transform.vector. x' |11 12 13| x | 1 | ( y' )fractional = mat|21 22 23| * ( y )Cartesian + vec| 2 | z' |31 32 33| z | 3 | The default transformation matrix uses Rollet's axial assignments with cell vectors a,b,c aligned with orthogonal axes X,Y,Z so that c||Z and b in plane YZ.
subclass of: Real
alternative label: _atom_sites.fract_transf_matrix[2][1]
alternative label: _atom_sites_fract_tran_matrix_21
alternative label: atom_sites_fract_transform_mat_21

atom_sites_fract_transform.mat_22
type: Class
_name: _atom_sites_fract_transform.mat_22
_datatype: Real
_unit: none
comment: Matrix used to transform Cartesian coordinates in the ATOM_SITE category to fractional coordinates. The axial alignments of this transformation are described in _atom_sites_fract_transform.axes. The 3x1 translation is defined in _atom_sites_fract_transform.vector. x' |11 12 13| x | 1 | ( y' )fractional = mat|21 22 23| * ( y )Cartesian + vec| 2 | z' |31 32 33| z | 3 | The default transformation matrix uses Rollet's axial assignments with cell vectors a,b,c aligned with orthogonal axes X,Y,Z so that c||Z and b in plane YZ.
subclass of: Real
alternative label: _atom_sites.fract_transf_matrix[2][2]
alternative label: _atom_sites_fract_tran_matrix_22
alternative label: atom_sites_fract_transform_mat_22

atom_sites_fract_transform.mat_23
type: Class
_name: _atom_sites_fract_transform.mat_23
_datatype: Real
_unit: none
comment: Matrix used to transform Cartesian coordinates in the ATOM_SITE category to fractional coordinates. The axial alignments of this transformation are described in _atom_sites_fract_transform.axes. The 3x1 translation is defined in _atom_sites_fract_transform.vector. x' |11 12 13| x | 1 | ( y' )fractional = mat|21 22 23| * ( y )Cartesian + vec| 2 | z' |31 32 33| z | 3 | The default transformation matrix uses Rollet's axial assignments with cell vectors a,b,c aligned with orthogonal axes X,Y,Z so that c||Z and b in plane YZ.
subclass of: Real
alternative label: _atom_sites.fract_transf_matrix[2][3]
alternative label: _atom_sites_fract_tran_matrix_23
alternative label: atom_sites_fract_transform_mat_23

atom_sites_fract_transform.mat_31
type: Class
_name: _atom_sites_fract_transform.mat_31
_datatype: Real
_unit: none
comment: Matrix used to transform Cartesian coordinates in the ATOM_SITE category to fractional coordinates. The axial alignments of this transformation are described in _atom_sites_fract_transform.axes. The 3x1 translation is defined in _atom_sites_fract_transform.vector. x' |11 12 13| x | 1 | ( y' )fractional = mat|21 22 23| * ( y )Cartesian + vec| 2 | z' |31 32 33| z | 3 | The default transformation matrix uses Rollet's axial assignments with cell vectors a,b,c aligned with orthogonal axes X,Y,Z so that c||Z and b in plane YZ.
subclass of: Real
alternative label: _atom_sites.fract_transf_matrix[3][1]
alternative label: _atom_sites_fract_tran_matrix_31
alternative label: atom_sites_fract_transform_mat_31

atom_sites_fract_transform.mat_32
type: Class
_name: _atom_sites_fract_transform.mat_32
_datatype: Real
_unit: none
comment: Matrix used to transform Cartesian coordinates in the ATOM_SITE category to fractional coordinates. The axial alignments of this transformation are described in _atom_sites_fract_transform.axes. The 3x1 translation is defined in _atom_sites_fract_transform.vector. x' |11 12 13| x | 1 | ( y' )fractional = mat|21 22 23| * ( y )Cartesian + vec| 2 | z' |31 32 33| z | 3 | The default transformation matrix uses Rollet's axial assignments with cell vectors a,b,c aligned with orthogonal axes X,Y,Z so that c||Z and b in plane YZ.
subclass of: Real
alternative label: _atom_sites.fract_transf_matrix[3][2]
alternative label: _atom_sites_fract_tran_matrix_32
alternative label: atom_sites_fract_transform_mat_32

atom_sites_fract_transform.mat_33
type: Class
_name: _atom_sites_fract_transform.mat_33
_datatype: Real
_unit: none
comment: Matrix used to transform Cartesian coordinates in the ATOM_SITE category to fractional coordinates. The axial alignments of this transformation are described in _atom_sites_fract_transform.axes. The 3x1 translation is defined in _atom_sites_fract_transform.vector. x' |11 12 13| x | 1 | ( y' )fractional = mat|21 22 23| * ( y )Cartesian + vec| 2 | z' |31 32 33| z | 3 | The default transformation matrix uses Rollet's axial assignments with cell vectors a,b,c aligned with orthogonal axes X,Y,Z so that c||Z and b in plane YZ.
subclass of: Real
alternative label: _atom_sites.fract_transf_matrix[3][3]
alternative label: _atom_sites_fract_tran_matrix_33
alternative label: atom_sites_fract_transform_mat_33

atom_sites_fract_transform.matrix
type: Class
_dimension: [3,3]
_name: _atom_sites_fract_transform.matrix
_datatype: Real
_unit: none
comment: 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.
subclass of: Shape3x3RealMatrix
alternative label: atom_sites_fract_transform_matrix

atom_sites_fract_transform.vec_1
type: Class
_name: _atom_sites_fract_transform.vec_1
_datatype: Real
_unit: none
comment: Matrix used to transform Cartesian coordinates in the ATOM_SITE category to fractional coordinates. The axial alignments of this transformation are described in _atom_sites_fract_transform.axes. The 3x1 translation is defined in _atom_sites_fract_transform.vector. x' |11 12 13| x | 1 | ( y' )fractional = mat|21 22 23| * ( y )Cartesian + vec| 2 | z' |31 32 33| z | 3 | The default transformation matrix uses Rollet's axial assignments with cell vectors a,b,c aligned with orthogonal axes X,Y,Z so that c||Z and b in plane YZ.
subclass of: Real
alternative label: _atom_sites.fract_transf_vector[1]
alternative label: _atom_sites_fract_tran_vector_1
alternative label: atom_sites_fract_transform_vec_1

atom_sites_fract_transform.vec_2
type: Class
_name: _atom_sites_fract_transform.vec_2
_datatype: Real
_unit: none
comment: Matrix used to transform Cartesian coordinates in the ATOM_SITE category to fractional coordinates. The axial alignments of this transformation are described in _atom_sites_fract_transform.axes. The 3x1 translation is defined in _atom_sites_fract_transform.vector. x' |11 12 13| x | 1 | ( y' )fractional = mat|21 22 23| * ( y )Cartesian + vec| 2 | z' |31 32 33| z | 3 | The default transformation matrix uses Rollet's axial assignments with cell vectors a,b,c aligned with orthogonal axes X,Y,Z so that c||Z and b in plane YZ.
subclass of: Real
alternative label: _atom_sites.fract_transf_vector[2]
alternative label: _atom_sites_fract_tran_vector_2
alternative label: atom_sites_fract_transform_vec_2

atom_sites_fract_transform.vec_3
type: Class
_name: _atom_sites_fract_transform.vec_3
_datatype: Real
_unit: none
comment: Matrix used to transform Cartesian coordinates in the ATOM_SITE category to fractional coordinates. The axial alignments of this transformation are described in _atom_sites_fract_transform.axes. The 3x1 translation is defined in _atom_sites_fract_transform.vector. x' |11 12 13| x | 1 | ( y' )fractional = mat|21 22 23| * ( y )Cartesian + vec| 2 | z' |31 32 33| z | 3 | The default transformation matrix uses Rollet's axial assignments with cell vectors a,b,c aligned with orthogonal axes X,Y,Z so that c||Z and b in plane YZ.
subclass of: Real
alternative label: _atom_sites.fract_transf_vector[3]
alternative label: _atom_sites_fract_tran_vector_3
alternative label: atom_sites_fract_transform_vec_3

atom_sites_fract_transform.vector
type: Class
_dimension: [3]
_name: _atom_sites_fract_transform.vector
_datatype: Real
_unit: none
comment: 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.
subclass of: Shape3RealMatrix
alternative label: atom_sites_fract_transform_vector

atom_sites.solution_hydrogens
type: Class
_name: _atom_sites.solution_hydrogens
_datatype: Text
comment: Codes which identify the methods used to locate the initial atom sites. The *_primary code identifies how the first atom sites were determined; the *_secondary code identifies how the remaining non-hydrogen sites were located; and the *_hydrogens code identifies how the hydrogen sites were located. Ref: Sheldrick, G. M., Hauptman, H. A., Weeks, C. M., Miller, R. and Us\'on, I. (2001). Ab initio phasing. In International Tables for Crystallography, Vol. F. Crystallography of biological macromolecules, edited by M. G. Rossmann and E. Arnold, ch. 16.1. Dordrecht: Kluwer Academic Publishers.
subclass of: Text
alternative label: _atom_sites_solution_hydrogens
alternative label: atom_sites_solution_hydrogens

atom_sites.solution_primary
type: Class
_name: _atom_sites.solution_primary
_datatype: Text
comment: Codes which identify the methods used to locate the initial atom sites. The *_primary code identifies how the first atom sites were determined; the *_secondary code identifies how the remaining non-hydrogen sites were located; and the *_hydrogens code identifies how the hydrogen sites were located. Ref: Sheldrick, G. M., Hauptman, H. A., Weeks, C. M., Miller, R. and Us\'on, I. (2001). Ab initio phasing. In International Tables for Crystallography, Vol. F. Crystallography of biological macromolecules, edited by M. G. Rossmann and E. Arnold, ch. 16.1. Dordrecht: Kluwer Academic Publishers.
subclass of: Text
alternative label: _atom_sites_solution_primary
alternative label: atom_sites_solution_primary

atom_sites.solution_secondary
type: Class
_name: _atom_sites.solution_secondary
_datatype: Text
comment: Codes which identify the methods used to locate the initial atom sites. The *_primary code identifies how the first atom sites were determined; the *_secondary code identifies how the remaining non-hydrogen sites were located; and the *_hydrogens code identifies how the hydrogen sites were located. Ref: Sheldrick, G. M., Hauptman, H. A., Weeks, C. M., Miller, R. and Us\'on, I. (2001). Ab initio phasing. In International Tables for Crystallography, Vol. F. Crystallography of biological macromolecules, edited by M. G. Rossmann and E. Arnold, ch. 16.1. Dordrecht: Kluwer Academic Publishers.
subclass of: Text
alternative label: _atom_sites_solution_secondary
alternative label: atom_sites_solution_secondary

atom_sites.special_details
type: Class
_name: _atom_sites.special_details
_datatype: Text
comment: Information about atomic coordinates not coded elsewhere in the CIF.
subclass of: Text
alternative label: _atom_sites_special_details
alternative label: atom_sites_special_details

atom_type.analytical_mass_percent
type: Class
_name: _atom_type.analytical_mass_percent
_datatype: Real
_unit: none
comment: Mass percentage of this atom type derived from chemical analysis.
subclass of: Real
alternative label: _atom_type.analytical_mass_%
alternative label: _atom_type_analytical_mass_%
alternative label: atom_type_analytical_mass_percent

atom_type.atomic_mass
type: Class
_name: _atom_type.atomic_mass
_datatype: Real
_unit: dalton
comment: Mass of this atom type.
subclass of: Real
alternative label: atom_type_atomic_mass

atom_type.atomic_number
type: Class
_name: _atom_type.atomic_number
_datatype: Integer
_unit: none
comment: Atomic number of this atom type.
subclass of: Integer
alternative label: atom_type_atomic_number

atom_type.description
type: Class
_name: _atom_type.description
_datatype: Text
example: 0.34Fe+0.66Ni
example: deuterium
comment: 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.
subclass of: Text
alternative label: _atom_type_description
alternative label: atom_type_description

atom_type.display_colour
type: Class
_name: _atom_type.display_colour
_datatype: Code
comment: The display colour assigned to this atom type. Note that the possible colours are enumerated in the display_colour list category of items.
subclass of: Code
alternative label: atom_type_display_colour

atom_type.electron_count
type: Class
_name: _atom_type.electron_count
_datatype: Integer
_unit: none
comment: Number of electrons in this atom type.
subclass of: Integer
alternative label: atom_type_electron_count

atom_type.element_symbol
type: Class
_name: _atom_type.element_symbol
_datatype: Code
comment: 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.
subclass of: Code
alternative label: atom_type_element_symbol

atom_type.key
type: Class
_name: _atom_type.key
_datatype: Code
comment: Value is a unique key to a set of ATOM_TYPE items in a looped list.
subclass of: Code
alternative label: atom_type_key

atom_type.number_in_cell
type: Class
_name: _atom_type.number_in_cell
_datatype: Real
_unit: none
comment: Total number of atoms of this atom type in the unit cell.
subclass of: Real
alternative label: _atom_type_number_in_cell
alternative label: atom_type_number_in_cell

atom_type.oxidation_number
type: Class
_name: _atom_type.oxidation_number
_datatype: Integer
_unit: none
comment: Formal oxidation state of this atom type in the structure.
subclass of: Integer
alternative label: _atom_type_oxidation_number
alternative label: atom_type_oxidation_number

atom_type.radius_bond
type: Class
_name: _atom_type.radius_bond
_datatype: Real
_unit: angstroms
comment: The effective intra-molecular bonding radius of this atom type.
subclass of: Real
alternative label: _atom_type_radius_bond
alternative label: atom_type_radius_bond

atom_type.radius_contact
type: Class
_name: _atom_type.radius_contact
_datatype: Real
_unit: angstroms
comment: The effective inter-molecular bonding radius of this atom type.
subclass of: Real
alternative label: _atom_type_radius_contact
alternative label: atom_type_radius_contact

atom_type_scat.Cromer_Mann_a1
type: Class
_name: _atom_type_scat.Cromer_Mann_a1
_datatype: Real
_unit: none
comment: The set of data items used to define Cromer-Mann coefficients for generation of X-ray scattering factors. Ref: International Tables for X-ray Crystallography, Vol. IV (1974) Table 2.2B or International Tables for Crystallography, Vol. C (1991) Tables 6.1.1.4 and 6.1.1.5
subclass of: Real
alternative label: _atom_type.scat_Cromer_Mann_a1
alternative label: _atom_type_scat_Cromer_Mann_a1
alternative label: atom_type_scat_Cromer_Mann_a1

atom_type_scat.Cromer_Mann_a2
type: Class
_name: _atom_type_scat.Cromer_Mann_a2
_datatype: Real
_unit: none
comment: The set of data items used to define Cromer-Mann coefficients for generation of X-ray scattering factors. Ref: International Tables for X-ray Crystallography, Vol. IV (1974) Table 2.2B or International Tables for Crystallography, Vol. C (1991) Tables 6.1.1.4 and 6.1.1.5
subclass of: Real
alternative label: _atom_type.scat_Cromer_Mann_a2
alternative label: _atom_type_scat_Cromer_Mann_a2
alternative label: atom_type_scat_Cromer_Mann_a2

atom_type_scat.Cromer_Mann_a3
type: Class
_name: _atom_type_scat.Cromer_Mann_a3
_datatype: Real
_unit: none
comment: The set of data items used to define Cromer-Mann coefficients for generation of X-ray scattering factors. Ref: International Tables for X-ray Crystallography, Vol. IV (1974) Table 2.2B or International Tables for Crystallography, Vol. C (1991) Tables 6.1.1.4 and 6.1.1.5
subclass of: Real
alternative label: _atom_type.scat_Cromer_Mann_a3
alternative label: _atom_type_scat_Cromer_Mann_a3
alternative label: atom_type_scat_Cromer_Mann_a3

atom_type_scat.Cromer_Mann_a4
type: Class
_name: _atom_type_scat.Cromer_Mann_a4
_datatype: Real
_unit: none
comment: The set of data items used to define Cromer-Mann coefficients for generation of X-ray scattering factors. Ref: International Tables for X-ray Crystallography, Vol. IV (1974) Table 2.2B or International Tables for Crystallography, Vol. C (1991) Tables 6.1.1.4 and 6.1.1.5
subclass of: Real
alternative label: _atom_type.scat_Cromer_Mann_a4
alternative label: _atom_type_scat_Cromer_Mann_a4
alternative label: atom_type_scat_Cromer_Mann_a4

atom_type_scat.Cromer_Mann_b1
type: Class
_name: _atom_type_scat.Cromer_Mann_b1
_datatype: Real
_unit: none
comment: The set of data items used to define Cromer-Mann coefficients for generation of X-ray scattering factors. Ref: International Tables for X-ray Crystallography, Vol. IV (1974) Table 2.2B or International Tables for Crystallography, Vol. C (1991) Tables 6.1.1.4 and 6.1.1.5
subclass of: Real
alternative label: _atom_type.scat_Cromer_Mann_b1
alternative label: _atom_type_scat_Cromer_Mann_b1
alternative label: atom_type_scat_Cromer_Mann_b1

atom_type_scat.Cromer_Mann_b2
type: Class
_name: _atom_type_scat.Cromer_Mann_b2
_datatype: Real
_unit: none
comment: The set of data items used to define Cromer-Mann coefficients for generation of X-ray scattering factors. Ref: International Tables for X-ray Crystallography, Vol. IV (1974) Table 2.2B or International Tables for Crystallography, Vol. C (1991) Tables 6.1.1.4 and 6.1.1.5
subclass of: Real
alternative label: _atom_type.scat_Cromer_Mann_b2
alternative label: _atom_type_scat_Cromer_Mann_b2
alternative label: atom_type_scat_Cromer_Mann_b2

atom_type_scat.Cromer_Mann_b3
type: Class
_name: _atom_type_scat.Cromer_Mann_b3
_datatype: Real
_unit: none
comment: The set of data items used to define Cromer-Mann coefficients for generation of X-ray scattering factors. Ref: International Tables for X-ray Crystallography, Vol. IV (1974) Table 2.2B or International Tables for Crystallography, Vol. C (1991) Tables 6.1.1.4 and 6.1.1.5
subclass of: Real
alternative label: _atom_type.scat_Cromer_Mann_b3
alternative label: _atom_type_scat_Cromer_Mann_b3
alternative label: atom_type_scat_Cromer_Mann_b3

atom_type_scat.Cromer_Mann_b4
type: Class
_name: _atom_type_scat.Cromer_Mann_b4
_datatype: Real
_unit: none
comment: The set of data items used to define Cromer-Mann coefficients for generation of X-ray scattering factors. Ref: International Tables for X-ray Crystallography, Vol. IV (1974) Table 2.2B or International Tables for Crystallography, Vol. C (1991) Tables 6.1.1.4 and 6.1.1.5
subclass of: Real
alternative label: _atom_type.scat_Cromer_Mann_b4
alternative label: _atom_type_scat_Cromer_Mann_b4
alternative label: atom_type_scat_Cromer_Mann_b4

atom_type_scat.Cromer_Mann_c
type: Class
_name: _atom_type_scat.Cromer_Mann_c
_datatype: Real
_unit: none
comment: The set of data items used to define Cromer-Mann coefficients for generation of X-ray scattering factors. Ref: International Tables for X-ray Crystallography, Vol. IV (1974) Table 2.2B or International Tables for Crystallography, Vol. C (1991) Tables 6.1.1.4 and 6.1.1.5
subclass of: Real
alternative label: _atom_type.scat_Cromer_Mann_c
alternative label: _atom_type_scat_Cromer_Mann_c
alternative label: atom_type_scat_Cromer_Mann_c

atom_type_scat.Cromer_Mann_coeffs
type: Class
_dimension: [9]
_name: _atom_type_scat.Cromer_Mann_coeffs
_datatype: Real
_unit: none
comment: The set of Cromer-Mann coefficients for generating X-ray scattering factors. [ a1, b1, a2, b2, a3, b3, a4, b4, c] Ref: International Tables for Crystallography, Vol. C (1991) Table 6.1.1.4
subclass of: Restriction
  on property: hasSpatialDirectPart
  some values from: Real
subclass of: List
alternative label: atom_type_scat_Cromer_Mann_coeffs

atom_type_scat.dispersion
type: Class
_name: _atom_type_scat.dispersion
_datatype: Complex
_unit: none
comment: The anomalous dispersion scattering factor in its complex form for this atom type and radiation by _diffrn_radiation_wavelength.value
subclass of: Complex
alternative label: atom_type_scat_dispersion

atom_type_scat.dispersion_imag
type: Class
_name: _atom_type_scat.dispersion_imag
_datatype: Real
_unit: none
comment: The imaginary component of the anomalous dispersion scattering factors for this atom type and radiation by _diffrn_radiation_wavelength.value
subclass of: Real
alternative label: _atom_type.scat_dispersion_imag
alternative label: _atom_type_scat_dispersion_imag
alternative label: atom_type_scat_dispersion_imag

atom_type_scat.dispersion_imag_cu
type: Class
_name: _atom_type_scat.dispersion_imag_cu
_datatype: Real
_unit: none
comment: The imaginary component of the anomalous dispersion scattering factors for this atom type and Cu K alpha radiation
subclass of: Real
alternative label: atom_type_scat_dispersion_imag_cu

atom_type_scat.dispersion_imag_mo
type: Class
_name: _atom_type_scat.dispersion_imag_mo
_datatype: Real
_unit: none
comment: The imaginary component of the anomalous dispersion scattering factors for this atom type and Mo K alpha radiation
subclass of: Real
alternative label: atom_type_scat_dispersion_imag_mo

atom_type_scat.dispersion_real
type: Class
_name: _atom_type_scat.dispersion_real
_datatype: Real
_unit: none
comment: The real component of the anomalous dispersion scattering factors for this atom type and radiation by _diffrn_radiation_wavelength.value
subclass of: Real
alternative label: _atom_type.scat_dispersion_real
alternative label: _atom_type_scat_dispersion_real
alternative label: atom_type_scat_dispersion_real

atom_type_scat.dispersion_real_cu
type: Class
_name: _atom_type_scat.dispersion_real_cu
_datatype: Real
_unit: none
comment: The real component of the anomalous dispersion scattering factors for this atom type and Cu K alpha radiation
subclass of: Real
alternative label: atom_type_scat_dispersion_real_cu

atom_type_scat.dispersion_real_mo
type: Class
_name: _atom_type_scat.dispersion_real_mo
_datatype: Real
_unit: none
comment: The real component of the anomalous dispersion scattering factors for this atom type and Mo K alpha radiation
subclass of: Real
alternative label: atom_type_scat_dispersion_real_mo

atom_type_scat.dispersion_source
type: Class
_name: _atom_type_scat.dispersion_source
_datatype: Text
example: International Tables Vol. IV Table 2.3.1
comment: Reference to source of real and imaginary dispersion corrections for scattering factors used for this atom type.
subclass of: Text
alternative label: _atom_type.scat_dispersion_source
alternative label: _atom_type_scat_dispersion_source
alternative label: atom_type_scat_dispersion_source

atom_type_scat.hi_ang_Fox_c0
type: Class
_name: _atom_type_scat.hi_ang_Fox_c0
_datatype: Real
_unit: none
comment: The set of data items used to define Fox et al. coefficients for generation of high angle (s >2.0) X-ray scattering factors. Ref: International Tables for Crystallography, Vol. C (1991) Table 6.1.1.5
subclass of: Real
alternative label: atom_type_scat_hi_ang_Fox_c0

atom_type_scat.hi_ang_Fox_c1
type: Class
_name: _atom_type_scat.hi_ang_Fox_c1
_datatype: Real
_unit: none
comment: The set of data items used to define Fox et al. coefficients for generation of high angle (s >2.0) X-ray scattering factors. Ref: International Tables for Crystallography, Vol. C (1991) Table 6.1.1.5
subclass of: Real
alternative label: atom_type_scat_hi_ang_Fox_c1

atom_type_scat.hi_ang_Fox_c2
type: Class
_name: _atom_type_scat.hi_ang_Fox_c2
_datatype: Real
_unit: none
comment: The set of data items used to define Fox et al. coefficients for generation of high angle (s >2.0) X-ray scattering factors. Ref: International Tables for Crystallography, Vol. C (1991) Table 6.1.1.5
subclass of: Real
alternative label: atom_type_scat_hi_ang_Fox_c2

atom_type_scat.hi_ang_Fox_c3
type: Class
_name: _atom_type_scat.hi_ang_Fox_c3
_datatype: Real
_unit: none
comment: The set of data items used to define Fox et al. coefficients for generation of high angle (s >2.0) X-ray scattering factors. Ref: International Tables for Crystallography, Vol. C (1991) Table 6.1.1.5
subclass of: Real
alternative label: atom_type_scat_hi_ang_Fox_c3

atom_type_scat.hi_ang_Fox_coeffs
type: Class
_dimension: [4]
_name: _atom_type_scat.hi_ang_Fox_coeffs
_datatype: Real
_unit: none
comment: 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
subclass of: Restriction
  on property: hasSpatialDirectPart
  some values from: Real
subclass of: List
alternative label: atom_type_scat_hi_ang_Fox_coeffs

atom_type_scat.length_neutron
type: Class
_name: _atom_type_scat.length_neutron
_datatype: Real
_unit: femtometres
comment: The bound coherent scattering length for the atom type at the isotopic composition used for the diffraction experiment.
subclass of: Real
alternative label: _atom_type.scat_length_neutron
alternative label: _atom_type_scat_length_neutron
alternative label: atom_type_scat_length_neutron

atom_type_scat.source
type: Class
_name: _atom_type_scat.source
_datatype: Text
example: International Tables Vol. IV Table 2.4.6B
comment: Reference to source of scattering factors used for this atom type.
subclass of: Text
alternative label: _atom_type.scat_source
alternative label: _atom_type_scat_source
alternative label: atom_type_scat_source

atom_type_scat.symbol
type: Class
_name: _atom_type_scat.symbol
_datatype: Code
comment: The identity of the atom specie(s) representing this atom type. See _atom_type.symbol for further details.
subclass of: Code
alternative label: _atom_type_scat_symbol
alternative label: atom_type_scat_symbol

atom_type_scat.versus_stol_list
type: Class
_dimension: []
_name: _atom_type_scat.versus_stol_list
_datatype: Real
_unit: none
comment: List of scattering factors as a function of sin theta on lambda. List has the form [[<stol value 1> <scatfac 1>] [<stol value 2> <scatfac 2>] ....] in increments of 0.01, increasing from 0.0.
subclass of: Real
alternative label: _atom_type.scat_versus_stol_list
alternative label: _atom_type_scat_versus_stol_list
alternative label: atom_type_scat_versus_stol_list

atom_type.symbol
type: Class
_name: _atom_type.symbol
_datatype: Code
example: Cu2+
example: FeNi
example: Mg
example: dummy
comment: 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.
subclass of: Code
alternative label: _atom_type_symbol
alternative label: atom_type_symbol

audit_author.address
type: Class
_name: _audit_author.address
_datatype: Text
example: Department Institute Street City and postcode COUNTRY
comment: The address of an author of this data block. If there are multiple authors, _audit_author.address is looped with _audit_author.name.
subclass of: Text
alternative label: _audit_author_address
alternative label: audit_author_address

audit_author.id
type: Class
_name: _audit_author.id
_datatype: Code
comment: Arbitrary identifier for this author
subclass of: Code
alternative label: audit_author_id

audit_author.id_orcid
type: Class
_name: _audit_author.id_orcid
_datatype: Code
example: -
example: 0
example: 1
example: 2
example: 3
example: 9
comment: Identifier in the ORCID Registry of a publication author. ORCID is an open, non-profit, community-driven service to provide a registry of unique researcher identifiers (http://orcid.org).
subclass of: Code
alternative label: audit_author_id_orcid

audit_author.name
type: Class
_name: _audit_author.name
_datatype: Text
example: Bleary, Percival R.
example: M\"uller, H.A.
example: O'Neil, F.K.
example: Ross II, C.R.
example: Simonov, Yu.A.
example: Van den Bossche, G.
example: Yang, D.-L.
comment: 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).
subclass of: Text
alternative label: _audit_author_name
alternative label: audit_author_name

audit_author_role.id
type: Class
_name: _audit_author_role.id
_datatype: Code
comment: 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.
subclass of: Code
alternative label: audit_author_role_id

audit_author_role.role
type: Class
_name: _audit_author_role.role
_datatype: Text
comment: 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
subclass of: Text
alternative label: audit_author_role_role

audit_author_role.special_details
type: Class
_name: _audit_author_role.special_details
_datatype: Text
comment: Description of the contribution of the author identified by _audit_author_role.id.
subclass of: Text
alternative label: audit_author_role_special_details

audit.block_code
type: Class
_name: _audit.block_code
_datatype: Code
example: TOZ_1991-03-20
comment: A unique block code identifier for each revision.
subclass of: Code
alternative label: _audit.revision_id
alternative label: _audit_block_code
alternative label: audit_block_code

audit.block_doi
type: Class
_name: _audit.block_doi
_datatype: Text
example: .
example: /
example: 0
example: 1
example: 5
example: 6
example: 7
example: 9
example: C
example: D
example: Q
example: V
comment: The digital object identifier (DOI) registered to identify the data set publication represented by the current datablock. This can be used as a unique identifier for the datablock so long as the code used is a valid DOI (i.e. begins with a valid publisher prefix assigned by a Registration Agency and a suffix guaranteed to be unique by the publisher) and has had its metadata deposited with a DOI Registration Agency. A DOI is a unique character string identifying any object of intellectual property. It provides a persistent identifier for an object on a digital network and permits the association of related current data in a structured extensible way. A DOI is an implementation of the Internet concepts of Uniform Resource Name and Universal Resource Locator managed according to the specifications of the International DOI Foundation (see http://www.doi.org).
subclass of: Text
alternative label: _
alternative label: a
alternative label: audit_block_doi
alternative label: b
alternative label: c
alternative label: d
alternative label: i
alternative label: k
alternative label: l
alternative label: o
alternative label: t
alternative label: u

audit_conform.dict_location
type: Class
_name: _audit_conform.dict_location
_datatype: Text
comment: File name or uniform resource locator (URL) where the conformant data dictionary resides.
subclass of: Text
alternative label: _audit_conform_dict_location
alternative label: audit_conform_dict_location

audit_conform.dict_name
type: Class
_name: _audit_conform.dict_name
_datatype: Text
comment: Name identifying highest-level data dictionary defining data names used in this file.
subclass of: Text
alternative label: _audit_conform_dict_name
alternative label: audit_conform_dict_name

audit_conform.dict_version
type: Class
_name: _audit_conform.dict_version
_datatype: Code
comment: Code for the version of data dictionary defining data names used in this file.
subclass of: Code
alternative label: _audit_conform_dict_version
alternative label: audit_conform_dict_version

audit_contact_author.address
type: Class
_name: _audit_contact_author.address
_datatype: Text
example: Department Institute Street City and postcode COUNTRY
comment: The mailing address of the author of the data block to whom correspondence should be addressed.
subclass of: Text
alternative label: _audit_contact_author_address
alternative label: audit_contact_author_address

audit_contact_author.email
type: Class
_name: _audit_contact_author.email
_datatype: Text
comment: 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.
subclass of: Text
alternative label: _audit_contact_author_email
alternative label: audit_contact_author_email

audit_contact_author.fax
type: Class
_name: _audit_contact_author.fax
_datatype: Text
example: 12()349477334
example: 12(34)9477334
comment: 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.
subclass of: Text
alternative label: _audit_contact_author_fax
alternative label: audit_contact_author_fax

audit_contact_author.id
type: Class
_name: _audit_contact_author.id
_datatype: Code
comment: Arbitrary identifier for this author
subclass of: Code
alternative label: audit_contact_author_id

audit_contact_author.name
type: Class
_name: _audit_contact_author.name
_datatype: Text
example: Bleary, Percival R.
example: O'Neil, F.K.
example: Van den Bossche, G.
comment: 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).
subclass of: Text
alternative label: _audit_contact_author
alternative label: _audit_contact_author_name
alternative label: audit_contact_author_name

audit_contact_author.phone
type: Class
_name: _audit_contact_author.phone
_datatype: Text
example: 12()349477330
example: 12(34)9477330
example: 12(34)9477330x5543
comment: 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.
subclass of: Text
alternative label: _audit_contact_author_phone
alternative label: audit_contact_author_phone

audit.creation_date
type: Class
_name: _audit.creation_date
_datatype: Datetime
example: 1991-03-20
example: 2019-03-26T10:33:06Z
example: 2019-03-26T18:33:06.42-08:00
comment: The timestamp of the data revision.
subclass of: Datetime
alternative label: _audit_creation_date
alternative label: audit_creation_date

audit.creation_method
type: Class
_name: _audit.creation_method
_datatype: Text
example: spawned by the program QBEE
comment: A description of how the revision was applied to the data.
subclass of: Text
alternative label: _audit_creation_method
alternative label: audit_creation_method

audit_link.block_code
type: Class
_name: _audit_link.block_code
_datatype: Code
comment: 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.
subclass of: Code
alternative label: _audit_link_block_code
alternative label: audit_link_block_code

audit_link.block_description
type: Class
_name: _audit_link.block_description
_datatype: Text
comment: Description of the relationship of the referenced data block to the current one.
subclass of: Text
alternative label: _audit_link_block_description
alternative label: audit_link_block_description

audit.schema
type: Class
_name: _audit.schema
_datatype: Text
comment: This dataname identifies the type of information contained in the datablock. Software written for one schema will not, in general, correctly interpret datafiles written against a different schema. Specifically, each value of _audit.schema corresponds to a list of categories that were (potentially implicitly) restricted to a single packet in the default Base schema, but which can contain multiple packets in the specified schema. All categories containing child keys of the listed categories may also contain multiple packets and do not need to be listed. The category list for each schema may instead be determined from examination of the dictionaries that this datablock conforms to (see _audit_conform.dict_name).
subclass of: Text
alternative label: audit_schema

audit_support.award_number
type: Class
_name: _audit_support.award_number
_datatype: Text
example: -
example: 0
example: 1
example: 4
example: 5
example: 9
example: A
example: F
comment: The award number associated with this source of support.
subclass of: Text
alternative label: audit_support_award_number

audit_support.award_recipient
type: Class
_name: _audit_support.award_recipient
_datatype: Text
example: C
example: U
example: a
example: d
example: e
example: f
example: i
example: n
example: r
example: s
example: t
example: v
example: y
comment: The recipient of the support. May be an individual or institution.
subclass of: Text
alternative label: audit_support_award_recipient

audit_support.award_type
type: Class
_name: _audit_support.award_type
_datatype: Text
comment: Type or kind of award.
subclass of: Text
alternative label: audit_support_award_type

audit_support.funding_organization
type: Class
_name: _audit_support.funding_organization
_datatype: Text
example: A
example: C
example: M
example: N
example: a
example: c
example: d
example: e
example: f
example: i
example: l
example: m
example: n
example: o
example: p
example: r
example: t
example: v
example: y
comment: The name of the organization providing funding support for the data collected and analysed in the data block. The recommended source for such names is the Open Funder Registry (https://github.com/CrossRef/open-funder-registry)
subclass of: Text
alternative label: audit_support_funding_organization

audit_support.funding_organization_doi
type: Class
_name: _audit_support.funding_organization_doi
_datatype: Text
example: .
example: /
example: 0
example: 1
example: 3
example: 4
example: 6
example: 9
example: :
example: d
example: g
example: h
example: i
example: o
example: p
example: r
example: s
example: t
comment: 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).
subclass of: Text
alternative label: audit_support_funding_organization_doi

audit_support.id
type: Class
_name: _audit_support.id
_datatype: Code
comment: An arbitrary unique identifier for each source of support for the data collected and analysed in the data block.
subclass of: Code
alternative label: audit_support_id

audit.update_record
type: Class
_name: _audit.update_record
_datatype: Text
example: 1990-07-15 Updated by Co-editor
comment: A description of the revision applied to the data.
subclass of: Text
alternative label: _audit_update_record
alternative label: audit_update_record

cell.angle_alpha
type: Class
_name: _cell.angle_alpha
_datatype: Real
_unit: degrees
comment: The angle between the bounding cell axes.
subclass of: Real
alternative label: _cell_angle_alpha
alternative label: cell_angle_alpha

cell.angle_alpha_su
type: Class
_name: _cell.angle_alpha_su
_datatype: Real
_unit: degrees
comment: Standard uncertainty of the angle between the bounding cell axes.
subclass of: Real
alternative label: _cell.angle_alpha_esd
alternative label: _cell_angle_alpha_su
alternative label: cell_angle_alpha_su

cell.angle_beta
type: Class
_name: _cell.angle_beta
_datatype: Real
_unit: degrees
comment: The angle between the bounding cell axes.
subclass of: Real
alternative label: _cell_angle_beta
alternative label: cell_angle_beta

cell.angle_beta_su
type: Class
_name: _cell.angle_beta_su
_datatype: Real
_unit: degrees
comment: Standard uncertainty of the angle between the bounding cell axes.
subclass of: Real
alternative label: _cell.angle_beta_esd
alternative label: _cell_angle.beta_su
alternative label: _cell_angle_beta_su
alternative label: cell_angle_beta_su

cell.angle_gamma
type: Class
_name: _cell.angle_gamma
_datatype: Real
_unit: degrees
comment: The angle between the bounding cell axes.
subclass of: Real
alternative label: _cell_angle_gamma
alternative label: cell_angle_gamma

cell.angle_gamma_su
type: Class
_name: _cell.angle_gamma_su
_datatype: Real
_unit: degrees
comment: Standard uncertainty of the angle between the bounding cell axes.
subclass of: Real
alternative label: _cell.angle_gamma_esd
alternative label: _cell_angle.gamma_su
alternative label: _cell_angle_gamma_su
alternative label: cell_angle_gamma_su

cell.atomic_mass
type: Class
_name: _cell.atomic_mass
_datatype: Real
_unit: dalton
comment: 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.
subclass of: Real
alternative label: cell_atomic_mass

cell.convert_Uij_to_betaij
type: Class
_dimension: [3,3]
_name: _cell.convert_Uij_to_betaij
_datatype: Real
comment: The reciprocal space matrix for converting the U(ij) matrix of atomic displacement parameters to a dimensionless beta(IJ) matrix. The adp factor in a structure factor expression: t = exp -2pi**2 ( U11 h h a* a* + ...... 2 U23 k l b* c* ) t = exp - 0.25 ( B11 h h a* a* + ...... 2 B23 k l b* c* ) = exp - ( beta11 h h + ............ 2 beta23 k l ) The conversion of the U or B matrices to the beta matrix beta = C U C = C B C /8pi**2 where C is conversion matrix defined here.
subclass of: Shape3x3RealMatrix
alternative label: cell_convert_Uij_to_betaij

cell.convert_Uiso_to_Uij
type: Class
_dimension: [3,3]
_name: _cell.convert_Uiso_to_Uij
_datatype: Real
comment: The reciprocal space matrix for converting the isotropic Uiso atomic displacement parameter to the anisotropic matrix Uij. | 1 cos(gamma*) cos(beta*) | U[i,j] = Uiso * | cos(gamma*) 1 cos(alpha*) | | cos(beta*) cos(alpha*) 1 |
subclass of: Shape3x3RealMatrix
alternative label: cell_convert_Uiso_to_Uij

cell.formula_units_Z
type: Class
_name: _cell.formula_units_Z
_datatype: Integer
_unit: none
comment: The number of the formula units in the unit cell as specified by _chemical_formula.structural, _chemical_formula.moiety or _chemical_formula.sum.
subclass of: Integer
alternative label: _cell_formula_units_Z
alternative label: cell_formula_units_Z

cell.length_a
type: Class
_name: _cell.length_a
_datatype: Real
_unit: angstroms
comment: The length of each cell axis.
subclass of: Real
alternative label: _cell_length_a
alternative label: cell_length_a

cell.length_a_su
type: Class
_name: _cell.length_a_su
_datatype: Real
_unit: angstroms
comment: Standard uncertainty of the length of each cell axis.
subclass of: Real
alternative label: _cell.length_a_esd
alternative label: _cell_length_a_su
alternative label: cell_length_a_su

cell.length_b
type: Class
_name: _cell.length_b
_datatype: Real
_unit: angstroms
comment: The length of each cell axis.
subclass of: Real
alternative label: _cell_length_b
alternative label: cell_length_b

cell.length_b_su
type: Class
_name: _cell.length_b_su
_datatype: Real
_unit: angstroms
comment: Standard uncertainty of the length of each cell axis.
subclass of: Real
alternative label: _cell.length_b_esd
alternative label: _cell_length_b_su
alternative label: cell_length_b_su

cell.length_c
type: Class
_name: _cell.length_c
_datatype: Real
_unit: angstroms
comment: The length of each cell axis.
subclass of: Real
alternative label: _cell_length_c
alternative label: cell_length_c

cell.length_c_su
type: Class
_name: _cell.length_c_su
_datatype: Real
_unit: angstroms
comment: Standard uncertainty of the length of each cell axis.
subclass of: Real
alternative label: _cell.length_c_esd
alternative label: _cell_length_c_su
alternative label: cell_length_c_su

cell_measurement.pressure
type: Class
_name: _cell_measurement.pressure
_datatype: Real
_unit: kilopascals
comment: The pressure at which the unit-cell parameters were measured (not the pressure used to synthesize the sample).
subclass of: Real
alternative label: _cell_measurement_pressure
alternative label: cell_measurement_pressure

cell_measurement.pressure_su
type: Class
_name: _cell_measurement.pressure_su
_datatype: Real
_unit: kilopascals
comment: Standard uncertainty of the pressure at which the unit-cell parameters were measured.
subclass of: Real
alternative label: _cell_measurement.pressure_esd
alternative label: _cell_measurement_pressure_su
alternative label: cell_measurement_pressure_su

cell_measurement.radiation
type: Class
_name: _cell_measurement.radiation
_datatype: Text
example: X-ray tube
example: neutron
example: synchrotron
comment: Description of the radiation used to measure the unit-cell data.
subclass of: Text
alternative label: _cell_measurement_radiation
alternative label: cell_measurement_radiation

cell_measurement_refln.hkl
type: Class
_dimension: [3]
_name: _cell_measurement_refln.hkl
_datatype: Integer
_unit: none
comment: Miller indices of a reflection used to measure the unit cell.
subclass of: Shape3IntegerMatrix
alternative label: cell_measurement_refln_hkl

cell_measurement_refln.index_h
type: Class
_name: _cell_measurement_refln.index_h
_datatype: Integer
_unit: none
comment: The index of a reciprocal space vector.
subclass of: Integer
alternative label: _cell_measurement_refln_index_h
alternative label: cell_measurement_refln_index_h

cell_measurement_refln.index_k
type: Class
_name: _cell_measurement_refln.index_k
_datatype: Integer
_unit: none
comment: The index of a reciprocal space vector.
subclass of: Integer
alternative label: _cell_measurement_refln_index_k
alternative label: cell_measurement_refln_index_k

cell_measurement_refln.index_l
type: Class
_name: _cell_measurement_refln.index_l
_datatype: Integer
_unit: none
comment: The index of a reciprocal space vector.
subclass of: Integer
alternative label: _cell_measurement_refln_index_l
alternative label: cell_measurement_refln_index_l

cell_measurement_refln.theta
type: Class
_name: _cell_measurement_refln.theta
_datatype: Real
_unit: degrees
comment: Theta angle of reflection used to measure the crystal unit cell.
subclass of: Real
alternative label: _cell_measurement_refln_theta
alternative label: cell_measurement_refln_theta

cell_measurement.reflns_used
type: Class
_name: _cell_measurement.reflns_used
_datatype: Integer
_unit: none
comment: Total number of reflections used to determine the unit cell. The reflections may be specified as cell_measurement_refln items.
subclass of: Integer
alternative label: _cell_measurement_reflns_used
alternative label: cell_measurement_reflns_used

cell_measurement.temperature
type: Class
_name: _cell_measurement.temperature
_datatype: Real
_unit: kelvins
comment: The temperature at which the unit-cell parameters were measured (not the temperature of synthesis).
subclass of: Real
alternative label: _cell_measurement.temp
alternative label: _cell_measurement_temp
alternative label: _cell_measurement_temperature
alternative label: cell_measurement_temperature

cell_measurement.temperature_su
type: Class
_name: _cell_measurement.temperature_su
_datatype: Real
_unit: kelvins
comment: Standard uncertainty of the temperature of at which the unit-cell parameters were measured.
subclass of: Real
alternative label: _cell_measurement.temp_esd
alternative label: _cell_measurement_temp_su
alternative label: cell_measurement_temperature_su

cell_measurement.theta_max
type: Class
_name: _cell_measurement.theta_max
_datatype: Real
_unit: degrees
comment: Maximum theta scattering angle of reflections used to measure the crystal unit cell.
subclass of: Real
alternative label: _cell_measurement_theta_max
alternative label: cell_measurement_theta_max

cell_measurement.theta_min
type: Class
_name: _cell_measurement.theta_min
_datatype: Real
_unit: degrees
comment: Minimum theta scattering angle of reflections used to measure the crystal unit cell.
subclass of: Real
alternative label: _cell_measurement_theta_min
alternative label: cell_measurement_theta_min

cell_measurement.wavelength
type: Class
_name: _cell_measurement.wavelength
_datatype: Real
_unit: angstroms
comment: Wavelength of the radiation used to measure the unit cell. If this is not specified, the wavelength is assumed to be the same as that given in _diffrn_radiation_wavelength.value
subclass of: Real
alternative label: _cell_measurement_wavelength
alternative label: cell_measurement_wavelength

cell.metric_tensor
type: Class
_dimension: [3,3]
_name: _cell.metric_tensor
_datatype: Real
comment: The direct space (covariant) metric tensor used to transform vectors and coordinates from real (direct) to reciprocal space.
subclass of: Shape3x3RealMatrix
alternative label: cell_metric_tensor

cell.orthogonal_matrix
type: Class
_dimension: [3,3]
_name: _cell.orthogonal_matrix
_datatype: Real
comment: 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.
subclass of: Shape3x3RealMatrix
alternative label: cell_orthogonal_matrix

cell.reciprocal_angle_alpha
type: Class
_name: _cell.reciprocal_angle_alpha
_datatype: Real
_unit: degrees
comment: 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.
subclass of: Real
alternative label: _cell_reciprocal_angle_alpha
alternative label: cell_reciprocal_angle_alpha

cell.reciprocal_angle_alpha_su
type: Class
_name: _cell.reciprocal_angle_alpha_su
_datatype: Real
_unit: degrees
comment: Standard uncertainty of the reciprocal of the angle between _cell.length_b and _cell.length_c.
subclass of: Real
alternative label: _cell.reciprocal_angle_alpha_esd
alternative label: _cell_reciprocal_angle_alpha_su
alternative label: cell_reciprocal_angle_alpha_su

cell.reciprocal_angle_beta
type: Class
_name: _cell.reciprocal_angle_beta
_datatype: Real
_unit: degrees
comment: 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.
subclass of: Real
alternative label: _cell_reciprocal_angle_beta
alternative label: cell_reciprocal_angle_beta

cell.reciprocal_angle_beta_su
type: Class
_name: _cell.reciprocal_angle_beta_su
_datatype: Real
_unit: degrees
comment: Standard uncertainty of the reciprocal of the angle between _cell.length_a and _cell.length_c.
subclass of: Real
alternative label: _cell.reciprocal_angle_beta_esd
alternative label: _cell_reciprocal_angle_beta_su
alternative label: cell_reciprocal_angle_beta_su

cell.reciprocal_angle_gamma
type: Class
_name: _cell.reciprocal_angle_gamma
_datatype: Real
_unit: degrees
comment: 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.
subclass of: Real
alternative label: _cell_reciprocal_angle_gamma
alternative label: cell_reciprocal_angle_gamma

cell.reciprocal_angle_gamma_su
type: Class
_name: _cell.reciprocal_angle_gamma_su
_datatype: Real
_unit: degrees
comment: Standard uncertainty of the reciprocal of the angle between _cell.length_a and _cell.length_b.
subclass of: Real
alternative label: _cell.reciprocal_angle_gamma_esd
alternative label: _cell_reciprocal_angle_gamma_su
alternative label: cell_reciprocal_angle_gamma_su

cell.reciprocal_length_a
type: Class
_name: _cell.reciprocal_length_a
_datatype: Real
_unit: reciprocal_angstroms
comment: Reciprocal of the _cell.length_a.
subclass of: Real
alternative label: _cell_reciprocal_length_a
alternative label: cell_reciprocal_length_a

cell.reciprocal_length_a_su
type: Class
_name: _cell.reciprocal_length_a_su
_datatype: Real
_unit: reciprocal_angstroms
comment: Standard uncertainty of the reciprocal of the _cell.length_a.
subclass of: Real
alternative label: _cell.reciprocal_length_a_esd
alternative label: _cell_reciprocal_length_a_su
alternative label: cell_reciprocal_length_a_su

cell.reciprocal_length_b
type: Class
_name: _cell.reciprocal_length_b
_datatype: Real
_unit: reciprocal_angstroms
comment: Reciprocal of the _cell.length_b.
subclass of: Real
alternative label: _cell_reciprocal_length_b
alternative label: cell_reciprocal_length_b

cell.reciprocal_length_b_su
type: Class
_name: _cell.reciprocal_length_b_su
_datatype: Real
_unit: reciprocal_angstroms
comment: Standard uncertainty of the reciprocal of the _cell.length_b.
subclass of: Real
alternative label: _cell.reciprocal_length_b_esd
alternative label: _cell_reciprocal_length_b_su
alternative label: cell_reciprocal_length_b_su

cell.reciprocal_length_c
type: Class
_name: _cell.reciprocal_length_c
_datatype: Real
_unit: reciprocal_angstroms
comment: Reciprocal of the _cell.length_c.
subclass of: Real
alternative label: _cell_reciprocal_length_c
alternative label: cell_reciprocal_length_c

cell.reciprocal_length_c_su
type: Class
_name: _cell.reciprocal_length_c_su
_datatype: Real
_unit: reciprocal_angstroms
comment: Standard uncertainty of the reciprocal of the _cell.length_c.
subclass of: Real
alternative label: _cell.reciprocal_length_c_esd
alternative label: _cell_reciprocal_length_c_su
alternative label: cell_reciprocal_length_c_su

cell.reciprocal_metric_tensor
type: Class
_dimension: [3,3]
_name: _cell.reciprocal_metric_tensor
_datatype: Real
comment: The reciprocal (contravariant) metric tensor used to transform vectors and coordinates from reciprocal space to real (direct) space.
subclass of: Shape3x3RealMatrix
alternative label: cell_reciprocal_metric_tensor

cell.reciprocal_orthogonal_matrix
type: Class
_dimension: [3,3]
_name: _cell.reciprocal_orthogonal_matrix
_datatype: Real
comment: 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
subclass of: Shape3x3RealMatrix
alternative label: cell_reciprocal_orthogonal_matrix

cell.reciprocal_vector_a
type: Class
_dimension: [3]
_name: _cell.reciprocal_vector_a
_datatype: Real
comment: Reciprocal of the _cell.vector_a.
subclass of: Shape3RealMatrix
alternative label: cell_reciprocal_vector_a

cell.reciprocal_vector_b
type: Class
_dimension: [3]
_name: _cell.reciprocal_vector_b
_datatype: Real
comment: Reciprocal of the _cell.vector_b.
subclass of: Shape3RealMatrix
alternative label: cell_reciprocal_vector_b

cell.reciprocal_vector_c
type: Class
_dimension: [3]
_name: _cell.reciprocal_vector_c
_datatype: Real
comment: Reciprocal of the _cell.vector_c.
subclass of: Shape3RealMatrix
alternative label: cell_reciprocal_vector_c

cell.special_details
type: Class
_name: _cell.special_details
_datatype: Text
comment: Description of special aspects of the cell choice, noting possible alternative settings.
subclass of: Text
alternative label: _cell.details
alternative label: _cell_special_details
alternative label: cell_special_details

cell.vector_a
type: Class
_dimension: [3]
_name: _cell.vector_a
_datatype: Real
comment: The cell vector along the x axis.
subclass of: Shape3RealMatrix
alternative label: cell_vector_a

cell.vector_b
type: Class
_dimension: [3]
_name: _cell.vector_b
_datatype: Real
comment: The cell vector along the y axis.
subclass of: Shape3RealMatrix
alternative label: cell_vector_b

cell.vector_c
type: Class
_dimension: [3]
_name: _cell.vector_c
_datatype: Real
comment: The cell vector along the z axis.
subclass of: Shape3RealMatrix
alternative label: cell_vector_c

cell.volume
type: Class
_name: _cell.volume
_datatype: Real
_unit: angstrom_cubed
comment: Volume of the crystal unit cell.
subclass of: Real
alternative label: _cell_volume
alternative label: cell_volume

cell.volume_su
type: Class
_name: _cell.volume_su
_datatype: Real
_unit: angstrom_cubed
comment: Standard uncertainty of the volume of the crystal unit cell.
subclass of: Real
alternative label: _cell.volume_esd
alternative label: _cell_volume_su
alternative label: cell_volume_su

chemical.absolute_configuration
type: Class
_name: _chemical.absolute_configuration
_datatype: Text
comment: Necessary conditions for this assignment are given by Flack, H. D. & Bernardinelli, G. (1999). Acta Cryst. A55, 908-915. (http://www.iucr.org/paper?sh0129) Flack, H. D. & Bernardinelli, G. (2000). J. Appl. Cryst. 33, 1143-1148. (http://www.iucr.org/paper?ks0021)
subclass of: Text
alternative label: _chemical_absolute_configuration
alternative label: chemical_absolute_configuration

chemical.compound_source
type: Class
_name: _chemical.compound_source
_datatype: Text
comment: 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.
subclass of: Text
alternative label: _chemical_compound_source
alternative label: chemical_compound_source

chemical_conn_atom.NCA
type: Class
_name: _chemical_conn_atom.NCA
_datatype: Integer
_unit: none
comment: Total number of connected atoms excluding terminal hydrogen atoms.
subclass of: Integer
alternative label: _chemical_conn_atom_NCA
alternative label: chemical_conn_atom_NCA

chemical_conn_atom.NH
type: Class
_name: _chemical_conn_atom.NH
_datatype: Integer
_unit: none
comment: 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.
subclass of: Integer
alternative label: _chemical_conn_atom_NH
alternative label: chemical_conn_atom_NH

chemical_conn_atom.charge
type: Class
_name: _chemical_conn_atom.charge
_datatype: Integer
_unit: none
comment: The net integer charge assigned to this atom. This is the formal charge assignment normally found in chemical diagrams.
subclass of: Integer
alternative label: _chemical_conn_atom_charge
alternative label: chemical_conn_atom_charge

chemical_conn_atom.display_x
type: Class
_name: _chemical_conn_atom.display_x
_datatype: Real
_unit: none
comment: 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.
subclass of: Real
alternative label: _chemical_conn_atom_display_x
alternative label: chemical_conn_atom_display_x

chemical_conn_atom.display_y
type: Class
_name: _chemical_conn_atom.display_y
_datatype: Real
_unit: none
comment: 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.
subclass of: Real
alternative label: _chemical_conn_atom_display_y
alternative label: chemical_conn_atom_display_y

chemical_conn_atom.number
type: Class
_name: _chemical_conn_atom.number
_datatype: Integer
_unit: none
comment: The chemical sequence number to be associated with this atom.
subclass of: Integer
alternative label: _chemical_conn_atom_number
alternative label: chemical_conn_atom_number

chemical_conn_atom.type_symbol
type: Class
_name: _chemical_conn_atom.type_symbol
_datatype: Code
comment: A code identifying the atom type.
subclass of: Code
alternative label: _chemical_conn_atom_type_symbol
alternative label: chemical_conn_atom_type_symbol

chemical_conn_bond.atom_1
type: Class
_name: _chemical_conn_bond.atom_1
_datatype: Integer
_unit: none
comment: Index id of first atom in a bond connecting two atom sites.
subclass of: Integer
alternative label: _chem_comp_bond.atom_id_1
alternative label: _chemical_conn_bond_atom_1
alternative label: chemical_conn_bond_atom_1

chemical_conn_bond.atom_2
type: Class
_name: _chemical_conn_bond.atom_2
_datatype: Integer
_unit: none
comment: Index id of second atom in a bond connecting two atom sites.
subclass of: Integer
alternative label: _chem_comp_bond.atom_id_2
alternative label: _chemical_conn_bond_atom_2
alternative label: chemical_conn_bond_atom_2

chemical_conn_bond.distance
type: Class
_name: _chemical_conn_bond.distance
_datatype: Real
_unit: angstroms
comment: The value that should be taken as the target for the chemical bond associated with the specified atoms, expressed as a distance.
subclass of: Real
alternative label: _chem_comp_bond.value_dist
alternative label: chemical_conn_bond_distance

chemical_conn_bond.id
type: Class
_name: _chemical_conn_bond.id
_datatype: Text
comment: Unique identifier for the bond.
subclass of: Text
alternative label: _chemical_conn_bond.id
alternative label: chemical_conn_bond_id

chemical_conn_bond.type
type: Class
_name: _chemical_conn_bond.type
_datatype: Text
comment: Code for the chemical bond type.
subclass of: Text
alternative label: _chem_comp_bond.value_order
alternative label: _chemical_conn_bond_type
alternative label: chemical_conn_bond_type

chemical.enantioexcess_bulk
type: Class
_name: _chemical.enantioexcess_bulk
_datatype: Real
_unit: none
comment: The enantioexcess of the bulk material from which the crystals were grown. A value of 0.0 indicates the racemate. A value of 1.0 indicates that the compound is enantiomerically pure. Enantioexcess is defined in the IUPAC Recommendations (Moss et al., 1996). The composition of the crystal and bulk must be the same. Ref: Moss G. P. et al. (1996). Basic Terminology of Stereochemistry. Pure Appl. Chem., 68, 2193-2222. http://www.chem.qmul.ac.uk/iupac/stereo/index.html
subclass of: Real
alternative label: _chemical_enantioexcess_bulk
alternative label: chemical_enantioexcess_bulk

chemical.enantioexcess_bulk_technique
type: Class
_name: _chemical.enantioexcess_bulk_technique
_datatype: Text
comment: Technique used to determine the enantioexcess of the bulk compound.
subclass of: Text
alternative label: _chemical_enantioexcess_bulk_technique
alternative label: chemical_enantioexcess_bulk_technique

chemical.enantioexcess_crystal
type: Class
_name: _chemical.enantioexcess_crystal
_datatype: Real
_unit: none
comment: The enantioexcess of the crystal used for the diffraction study. A value of 0.0 indicates the racemate. A value of 1.0 indicates that the crystal is enantiomerically pure. Enantioexcess is defined in the IUPAC Recommendations (Moss et al., 1996). Ref: Moss G. P. et al. (1996). Basic Terminology of Stereochemistry. Pure Appl. Chem., 68, 2193-2222. http://www.chem.qmul.ac.uk/iupac/stereo/index.html
subclass of: Real
alternative label: _chemical_enantioexcess_crystal
alternative label: chemical_enantioexcess_crystal

chemical.enantioexcess_crystal_technique
type: Class
_name: _chemical.enantioexcess_crystal_technique
_datatype: Text
comment: Technique used to determine the enantioexcess of the crystal.
subclass of: Text
alternative label: _chemical_enantioexcess_crystal_technique
alternative label: chemical_enantioexcess_crystal_technique

chemical_formula.analytical
type: Class
_name: _chemical_formula.analytical
_datatype: Text
example: Fe2.45(2) Ni1.60(3) S4
comment: Formula determined by standard chemical analysis including trace elements. Parentheses are used only for standard uncertainties (su's).
subclass of: Text
alternative label: _chemical_formula_analytical
alternative label: chemical_formula_analytical

chemical_formula.iupac
type: Class
_name: _chemical_formula.iupac
_datatype: Text
example: [Co Re (C12 H22 P)2 (C O)6].0.5C H3 O H
comment: 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.
subclass of: Text
alternative label: _chemical_formula_iupac
alternative label: chemical_formula_iupac

chemical_formula.moiety
type: Class
_name: _chemical_formula.moiety
_datatype: Text
example: (Cd 2+)3, (C6 N6 Cr 3-)2, 2(H2 O)
example: C12 H16 N2 O6, 5(H2 O1)
example: C12 H17 N4 O S 1+, C6 H2 N3 O7 1-
example: C7 H4 Cl Hg N O3 S
comment: 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.
subclass of: Text
alternative label: _chemical_formula_moiety
alternative label: chemical_formula_moiety

chemical_formula.structural
type: Class
_name: _chemical_formula.structural
_datatype: Text
example: (Pt (N H3)2 (C5 H7 N3 O)2) (Cl O4)2
example: Ca ((Cl O3)2 O)2 (H2 O)6
comment: 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).
subclass of: Text
alternative label: _chemical_formula_structural
alternative label: chemical_formula_structural

chemical_formula.sum
type: Class
_name: _chemical_formula.sum
_datatype: Text
example: C18 H19 N7 O8 S
comment: 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.
subclass of: Text
alternative label: _chemical_formula_sum
alternative label: chemical_formula_sum

chemical_formula.weight
type: Class
_name: _chemical_formula.weight
_datatype: Real
_unit: dalton
comment: 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.
subclass of: Real
alternative label: _chemical_formula_weight
alternative label: chemical_formula_weight

chemical_formula.weight_meas
type: Class
_name: _chemical_formula.weight_meas
_datatype: Real
_unit: dalton
comment: Formula mass measured by a non-diffraction experiment.
subclass of: Real
alternative label: _chemical_formula_weight_meas
alternative label: chemical_formula_weight_meas

chemical.identifier_inchi
type: Class
_name: _chemical.identifier_inchi
_datatype: Text
example: InChI=1/C10H8/c1-2-6-10-8-4-3-7-9(10)5-1/h1-8H'
example: naphthalene
comment: The IUPAC International Chemical Identifier (InChI) is a textual identifier for chemical substances, designed to provide a standard and human-readable way to encode molecular information and to facilitate the search for such information in databases and on the web. Ref: McNaught, A. (2006). Chem. Int. (IUPAC), 28 (6), 12-14. http://www.iupac.org/inchi/
subclass of: Text
alternative label: _chemical_identifier_inchi
alternative label: chemical_identifier_inchi

chemical.identifier_inchi_key
type: Class
_name: _chemical.identifier_inchi_key
_datatype: Text
example: InChIKey=OROGSEYTTFOCAN-DNJOTXNNBG
example: codeine
comment: The InChIKey is a compact hashed version of the full InChI (IUPAC International Chemical Identifier), designed to allow for easy web searches of chemical compounds. See http://www.iupac.org/inchi/
subclass of: Text
alternative label: _chemical_identifier_inchi_key
alternative label: chemical_identifier_inchi_key

chemical.identifier_inchi_version
type: Class
_name: _chemical.identifier_inchi_version
_datatype: Code
example: 1.03
comment: Version number of the InChI standard to which the associated chemical identifier string applies.
subclass of: Code
alternative label: _chemical_identifier_inchi_version
alternative label: chemical_identifier_inchi_version

chemical.melting_point
type: Class
_name: _chemical.melting_point
_datatype: Real
_unit: kelvins
comment: The temperature at which a crystalline solid changes to a liquid.
subclass of: Real
alternative label: _chemical_melting_point
alternative label: chemical_melting_point

chemical.melting_point_gt
type: Class
_name: _chemical.melting_point_gt
_datatype: Real
_unit: kelvins
comment: A temperature above which the melting point lies. _chemical.melting_point should be used in preference where possible.
subclass of: Real
alternative label: _chemical_melting_point_gt
alternative label: chemical_melting_point_gt

chemical.melting_point_lt
type: Class
_name: _chemical.melting_point_lt
_datatype: Real
_unit: kelvins
comment: A temperature below which the melting point lies. _chemical.melting_point should be used in preference where possible.
subclass of: Real
alternative label: _chemical_melting_point_lt
alternative label: chemical_melting_point_lt

chemical.name_common
type: Class
_name: _chemical.name_common
_datatype: Text
comment: Trivial name by which the compound is commonly known.
subclass of: Text
alternative label: _chemical_name_common
alternative label: chemical_name_common

chemical.name_mineral
type: Class
_name: _chemical.name_mineral
_datatype: Text
comment: Mineral name accepted by the International Mineralogical Association. Use only for natural minerals.
subclass of: Text
alternative label: _chemical_name_mineral
alternative label: chemical_name_mineral

chemical.name_structure_type
type: Class
_name: _chemical.name_structure_type
_datatype: Text
comment: Commonly used structure-type name. Usually only applied to minerals or inorganic compounds.
subclass of: Text
alternative label: _chemical_name_structure_type
alternative label: chemical_name_structure_type

chemical.name_systematic
type: Class
_name: _chemical.name_systematic
_datatype: Text
comment: IUPAC or Chemical Abstracts full name of compound.
subclass of: Text
alternative label: _chemical_name_systematic
alternative label: chemical_name_systematic

chemical.optical_rotation
type: Class
_name: _chemical.optical_rotation
_datatype: Text
example: [\a]^25^~D~ = +108 (c = 3.42, CHCl~3~)
comment: The optical rotation in solution of the compound is specified in the following format: '[\a]^TEMP^~WAVE~ = SORT (c = CONC, SOLV)' where: TEMP is the temperature of the measurement in degrees Celsius, WAVE is an indication of the wavelength of the light used for the measurement, CONC is the concentration of the solution given as the mass of the substance in g in 100 ml of solution, SORT is the signed value (preceded by a + or a - sign) of 100.\a/(l.c), where \a is the signed optical rotation in degrees measured in a cell of length l in dm and c is the value of CONC in g, and SOLV is the chemical formula of the solvent.
subclass of: Text
alternative label: _chemical_optical_rotation
alternative label: chemical_optical_rotation

chemical.properties_biological
type: Class
_name: _chemical.properties_biological
_datatype: Text
example: antibiotic activity against Bacillus subtilis (ATCC 6051) but no significant activity against Candida albicans (ATCC 14053), Aspergillus flavus (NRRL 6541) & Fusarium verticillioides (NRRL 25457)
example: diverse biological activities including use as a laxative and strong antibacterial activity against S. aureus and weak activity against cyclooxygenase-1 (COX-1)
example: low toxicity against Drosophila melanogaster
example: no influenza A virus sialidase inhibitory & plaque reduction activities
example: weakly potent lipoxygenase nonredox inhibitor
comment: A description of the biological properties of the material.
subclass of: Text
alternative label: _chemical_properties_biological
alternative label: chemical_properties_biological

chemical.properties_physical
type: Class
_name: _chemical.properties_physical
_datatype: Text
example: air-sensitive
example: deliquescent
example: ferromagnetic at low temperature
example: hygroscopic
example: moisture-sensitive
example: oxygen-sensitive
example: paramagnetic and thermochromic
example: photo-sensitive
example: pyrophoric
example: semiconductor
comment: A description of the physical properties of the material.
subclass of: Text
alternative label: _chemical_properties_physical
alternative label: chemical_properties_physical

chemical.temperature_decomposition
type: Class
_name: _chemical.temperature_decomposition
_datatype: Real
_unit: kelvins
comment: The temperature at which a crystalline solid decomposes.
subclass of: Real
alternative label: _chemical_temperature_decomposition
alternative label: chemical_temperature_decomposition

chemical.temperature_decomposition_gt
type: Class
_name: _chemical.temperature_decomposition_gt
_datatype: Real
_unit: kelvins
comment: The temperature above which a crystalline solid decomposes. _chemical.temperature_decomposition should be used in preference.
subclass of: Real
alternative label: _chemical_temperature_decomposition_gt
alternative label: chemical_temperature_decomposition_gt

chemical.temperature_decomposition_lt
type: Class
_name: _chemical.temperature_decomposition_lt
_datatype: Real
_unit: kelvins
comment: The temperature below which a crystalline solid decomposes. _chemical.temperature_decomposition should be used in preference.
subclass of: Real
alternative label: _chemical_temperature_decomposition_lt
alternative label: chemical_temperature_decomposition_lt

chemical.temperature_decomposition_su
type: Class
_name: _chemical.temperature_decomposition_su
_datatype: Real
_unit: kelvins
comment: Standard uncertainty of the temperature at which a crystalline solid decomposes.
subclass of: Real
alternative label: _chemical.temperature_decomposition_esd
alternative label: _chemical_temperature_decomposition_su
alternative label: chemical_temperature_decomposition_su

chemical.temperature_sublimation
type: Class
_name: _chemical.temperature_sublimation
_datatype: Real
_unit: kelvins
comment: The temperature at which a crystalline solid sublimates.
subclass of: Real
alternative label: _chemical_temperature_sublimation
alternative label: chemical_temperature_sublimation

chemical.temperature_sublimation_gt
type: Class
_name: _chemical.temperature_sublimation_gt
_datatype: Real
_unit: kelvins
comment: The temperature above which a crystalline solid sublimates. _chemical.temperature_sublimation should be used in preference.
subclass of: Real
alternative label: _chemical_temperature_sublimation_gt
alternative label: chemical_temperature_sublimation_gt

chemical.temperature_sublimation_lt
type: Class
_name: _chemical.temperature_sublimation_lt
_datatype: Real
_unit: kelvins
comment: The temperature below which a crystalline solid sublimates. _chemical.temperature_sublimation should be used in preference.
subclass of: Real
alternative label: _chemical_temperature_sublimation_lt
alternative label: chemical_temperature_sublimation_lt

chemical.temperature_sublimation_su
type: Class
_name: _chemical.temperature_sublimation_su
_datatype: Real
_unit: kelvins
comment: Standard uncertainty of the temperature at which a crystalline solid sublimates.
subclass of: Real
alternative label: _chemical.temperature_sublimation_esd
alternative label: _chemical_temperature_sublimation_su
alternative label: chemical_temperature_sublimation_su

citation.abstract
type: Class
_name: _citation.abstract
_datatype: Text
comment: Abstract for the citation. This is used most when the citation is extracted from a bibliographic database that contains full text or abstract information.
subclass of: Text
alternative label: _citation_abstract
alternative label: citation_abstract

citation.abstract_id_CAS
type: Class
_name: _citation.abstract_id_CAS
_datatype: Text
comment: Chemical Abstracts Service (CAS) abstract identifier.
subclass of: Text
alternative label: _citation_abstract_id_CAS
alternative label: citation_abstract_id_CAS

citation_author.citation_id
type: Class
_name: _citation_author.citation_id
_datatype: Code
comment: Code identifier in the CITATION data list. The value of must match an identifier specified in the CITATION list.
subclass of: Code
alternative label: _citation_author_citation_id
alternative label: citation_author_citation_id

citation_author.key
type: Class
_name: _citation_author.key
_datatype: Implied
comment: Value is a unique key to a set of CITATION_AUTHOR items in a looped list.
subclass of: Implied
alternative label: _citation_author.key
alternative label: citation_author_key

citation_author.name
type: Class
_name: _citation_author.name
_datatype: Text
example: Bleary, Percival R.
example: M\"uller, H.A.
example: O'Neil, F.K.
example: Ross II, C.R.
example: Simonov, Yu.A
example: Van den Bossche, G.
example: Yang, D.-L.
comment: 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).
subclass of: Text
alternative label: _citation_author_name
alternative label: citation_author_name

citation_author.ordinal
type: Class
_name: _citation_author.ordinal
_datatype: Integer
_unit: none
comment: Ordinal code specifies the order of the author's name in the list of authors of the citation.
subclass of: Integer
alternative label: _citation_author_ordinal
alternative label: citation_author_ordinal

citation.book_id_ISBN
type: Class
_name: _citation.book_id_ISBN
_datatype: Text
comment: International Standard Book Number (ISBN) for book chap. cited.
subclass of: Text
alternative label: _citation_book_id_ISBN
alternative label: citation_book_id_ISBN

citation.book_publisher
type: Class
_name: _citation.book_publisher
_datatype: Text
comment: Publisher of the citation; relevant for book chapters.
subclass of: Text
alternative label: _citation_book_publisher
alternative label: citation_book_publisher

citation.book_publisher_city
type: Class
_name: _citation.book_publisher_city
_datatype: Text
comment: Location of publisher of the citation; relevant for book chapters.
subclass of: Text
alternative label: _citation_book_publisher_city
alternative label: citation_book_publisher_city

citation.book_title
type: Class
_name: _citation.book_title
_datatype: Text
comment: Title of the book in which the citation appeared.
subclass of: Text
alternative label: _citation_book_title
alternative label: citation_book_title

citation.coordinate_linkage
type: Class
_name: _citation.coordinate_linkage
_datatype: Text
comment: 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'.
subclass of: Text
alternative label: _citation_coordinate_linkage
alternative label: citation_coordinate_linkage

citation.country
type: Class
_name: _citation.country
_datatype: Text
comment: Country of publication; for journal articles and book chapters.
subclass of: Text
alternative label: _citation_country
alternative label: citation_country

citation.database_id_CSD
type: Class
_name: _citation.database_id_CSD
_datatype: Code
comment: Identifier ('refcode') of the database record in the Cambridge Structural Database containing details of the cited structure.
subclass of: Code
alternative label: _citation_database_id_CSD
alternative label: citation_database_id_CSD

citation.database_id_Medline
type: Class
_name: _citation.database_id_Medline
_datatype: Code
comment: MEDLINE accession number categorizing a bibliographic entry.
subclass of: Code
alternative label: _citation_database_id_Medline
alternative label: citation_database_id_Medline

citation.doi
type: Class
_name: _citation.doi
_datatype: Text
example: .
example: /
example: 0
example: 1
example: 5
example: 6
example: 7
example: 9
example: C
example: D
example: Q
example: V
comment: The Digital Object Identifier (DOI) of the cited work. A DOI is a unique character string identifying any object of intellectual property. It provides a persistent identifier for an object on a digital network and permits the association of related current data in a structured extensible way. A DOI is an implementation of the Internet concepts of Uniform Resource Name and Universal Resource Locator managed according to the specifications of the International DOI Foundation (see http://www.doi.org).
subclass of: Text
alternative label: _
alternative label: a
alternative label: c
alternative label: citation_doi
alternative label: d
alternative label: i
alternative label: n
alternative label: o
alternative label: t

citation_editor.citation_id
type: Class
_name: _citation_editor.citation_id
_datatype: Code
comment: Code identifier in the CITATION list. The value must match an identifier specified by _citation.id in the CITATION list.
subclass of: Code
alternative label: _citation_editor_citation_id
alternative label: citation_editor_citation_id

citation_editor.id
type: Class
_name: _citation_editor.id
_datatype: Implied
comment: Value is a unique key to a set of CITATION_EDITOR items in a looped list.
subclass of: Implied
alternative label: _citation_editor.id
alternative label: citation_editor_id

citation_editor.name
type: Class
_name: _citation_editor.name
_datatype: Text
example: Bleary, Percival R.
example: M\"uller, H.A.
example: O'Neil, F.K.
example: Ross II, C.R.
example: Simonov, Yu.A
example: Van den Bossche, G.
example: Yang, D.-L.
comment: 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).
subclass of: Text
alternative label: _citation_editor
alternative label: _citation_editor_name
alternative label: citation_editor_name

citation_editor.ordinal
type: Class
_name: _citation_editor.ordinal
_datatype: Integer
_unit: none
comment: This data item defines the order of the editor's name in the list of editors of a citation.
subclass of: Integer
alternative label: _citation_editor_ordinal
alternative label: citation_editor_ordinal

citation.id
type: Class
_name: _citation.id
_datatype: Code
example: 1
example: 2
example: 3
example: primary
comment: 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.
subclass of: Code
alternative label: _citation_id
alternative label: citation_id

citation.journal_abbrev
type: Class
_name: _citation.journal_abbrev
_datatype: Text
example: J. Mol. Biol.
comment: Abbreviated name of the journal cited as given in the Chemical Abstracts Service Source Index.
subclass of: Text
alternative label: _citation_journal_abbrev
alternative label: citation_journal_abbrev

citation.journal_full
type: Class
_name: _citation.journal_full
_datatype: Text
example: Journal of Molecular Biology
comment: Full name of the journal cited; relevant for journal articles.
subclass of: Text
alternative label: _citation_journal_full
alternative label: citation_journal_full

citation.journal_id_ASTM
type: Class
_name: _citation.journal_id_ASTM
_datatype: Code
comment: 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.
subclass of: Code
alternative label: _citation_journal_id_ASTM
alternative label: citation_journal_id_ASTM

citation.journal_id_CSD
type: Class
_name: _citation.journal_id_CSD
_datatype: Code
example: 0070
comment: 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).
subclass of: Code
alternative label: _citation_journal_id_CSD
alternative label: citation_journal_id_CSD

citation.journal_id_ISSN
type: Class
_name: _citation.journal_id_ISSN
_datatype: Code
comment: The International Standard Serial Number (ISSN) code assigned to the journal cited; relevant for journal articles.
subclass of: Code
alternative label: _citation_journal_id_ISSN
alternative label: citation_journal_id_ISSN

citation.journal_issue
type: Class
_name: _citation.journal_issue
_datatype: Integer
_unit: none
example: 2
comment: Issue number of the journal cited; relevant for articles.
subclass of: Integer
alternative label: _citation_journal_issue
alternative label: citation_journal_issue

citation.journal_volume
type: Class
_name: _citation.journal_volume
_datatype: Integer
_unit: none
example: 174
comment: Volume number of the journal cited; relevant for articles.
subclass of: Integer
alternative label: _citation_journal_volume
alternative label: citation_journal_volume

citation.language
type: Class
_name: _citation.language
_datatype: Text
example: German
comment: Language in which the citation appears.
subclass of: Text
alternative label: _citation_language
alternative label: citation_language

citation.page_first
type: Class
_name: _citation.page_first
_datatype: Text
comment: First page of citation; relevant for articles and book chapters.
subclass of: Text
alternative label: _citation_page_first
alternative label: citation_page_first

citation.page_last
type: Class
_name: _citation.page_last
_datatype: Text
comment: Last page of citation; relevant for articles and book chapters.
subclass of: Text
alternative label: _citation_page_last
alternative label: citation_page_last

citation.publisher
type: Class
_name: _citation.publisher
_datatype: Text
example: C
example: D
example: a
example: b
example: c
example: d
example: e
example: g
example: h
example: i
example: l
example: m
example: n
example: o
example: p
example: r
example: s
example: t
example: y
comment: 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.
subclass of: Text
alternative label: _
alternative label: a
alternative label: b
alternative label: c
alternative label: citation_publisher
alternative label: e
alternative label: h
alternative label: i
alternative label: l
alternative label: n
alternative label: o
alternative label: p
alternative label: r
alternative label: s
alternative label: t
alternative label: u

citation.special_details
type: Class
_name: _citation.special_details
_datatype: Text
comment: Special aspects of the relationship of the data block contents to the literature item cited.
subclass of: Text
alternative label: _citation.details
alternative label: _citation_special_details
alternative label: citation_special_details

citation.title
type: Class
_name: _citation.title
_datatype: Text
comment: Title of citation; relevant for articles and book chapters.
subclass of: Text
alternative label: _citation_title
alternative label: citation_title

citation.year
type: Class
_name: _citation.year
_datatype: Text
comment: Year of citation; relevant for articles and book chapters.
subclass of: Text
alternative label: _citation_year
alternative label: citation_year

computing.cell_refinement
type: Class
_name: _computing.cell_refinement
_datatype: Text
example: CAD-4 (Enraf-Nonius, 1989)
comment: Brief description of software used for cell refinement.
subclass of: Text
alternative label: _computing_cell_refinement
alternative label: computing_cell_refinement

computing.diffrn_collection
type: Class
_name: _computing.diffrn_collection
_datatype: Text
example: CAD-4 (Enraf-Nonius, 1989)
comment: Description of software used to measure diffraction data.
subclass of: Text
alternative label: _computing.data_collection
alternative label: _computing_data_collection
alternative label: computing_diffrn_collection

computing.diffrn_reduction
type: Class
_name: _computing.diffrn_reduction
_datatype: Text
example: DIFDAT, SORTRF, ADDREF (Hall & Stewart, 1990)
comment: Description of software used to convert diffraction data to measured structure factors.
subclass of: Text
alternative label: _computing.data_reduction
alternative label: _computing_data_reduction
alternative label: computing_diffrn_reduction

computing.molecular_graphics
type: Class
_name: _computing.molecular_graphics
_datatype: Text
comment: Brief description of software used for molecular graphics.
subclass of: Text
alternative label: _computing_molecular_graphics
alternative label: computing_molecular_graphics

computing.publication_material
type: Class
_name: _computing.publication_material
_datatype: Text
comment: Brief description of software used for publication material.
subclass of: Text
alternative label: _computing_publication_material
alternative label: computing_publication_material

computing.structure_refinement
type: Class
_name: _computing.structure_refinement
_datatype: Text
example: SHELXL93 (Sheldrick, 1993)
comment: Brief description of software used for structure refinement.
subclass of: Text
alternative label: _computing_structure_refinement
alternative label: computing_structure_refinement

computing.structure_solution
type: Class
_name: _computing.structure_solution
_datatype: Text
example: SHELXS86 (Sheldrick, 1990)
comment: Brief description of software used for structure solution.
subclass of: Text
alternative label: _computing_structure_solution
alternative label: computing_structure_solution

database.CSD_history
type: Class
_name: _database.CSD_history
_datatype: Text
comment: The history of changes made by the Cambridge Crystallographic Data Centre and incorporated into the Cambridge Structural Database (CSD).
subclass of: Text
alternative label: _database_CSD_history
alternative label: database_CSD_history

database_code.CAS
type: Class
_name: _database_code.CAS
_datatype: Code
comment: Code assigned by the Chemical Abstracts Service.
subclass of: Code
alternative label: _database.code_CAS
alternative label: _database_code_CAS
alternative label: database_code_CAS

database_code.COD
type: Class
_name: _database_code.COD
_datatype: Code
comment: Code assigned by the Crystallography Open Database (COD).
subclass of: Code
alternative label: _database.code_COD
alternative label: _database_code_COD
alternative label: database_code_COD

database_code.CSD
type: Class
_name: _database_code.CSD
_datatype: Code
comment: Code assigned by the Cambridge Structural Database.
subclass of: Code
alternative label: _database.code_CSD
alternative label: _database_code_CSD
alternative label: database_code_CSD

database_code.ICSD
type: Class
_name: _database_code.ICSD
_datatype: Code
comment: Code assigned by the Inorganic Crystal Structure Database.
subclass of: Code
alternative label: _database.code_ICSD
alternative label: _database_code_ICSD
alternative label: database_code_ICSD

database_code.MDF
type: Class
_name: _database_code.MDF
_datatype: Code
comment: Code assigned in the Metals Data File.
subclass of: Code
alternative label: _database.code_MDF
alternative label: _database_code_MDF
alternative label: database_code_MDF

database_code.NBS
type: Class
_name: _database_code.NBS
_datatype: Code
comment: Code assigned by the NBS (NIST) Crystal Data Database.
subclass of: Code
alternative label: _database.code_NBS
alternative label: _database_code_NBS
alternative label: database_code_NBS

database_code.PDB
type: Class
_name: _database_code.PDB
_datatype: Code
comment: Code assigned by the Protein Data Bank.
subclass of: Code
alternative label: _database.code_PDB
alternative label: _database_code_PDB
alternative label: database_code_PDB

database_code.PDF
type: Class
_name: _database_code.PDF
_datatype: Code
comment: Code assigned in the Powder Diffraction File.
subclass of: Code
alternative label: _database.code_PDF
alternative label: _database_code_PDF
alternative label: database_code_PDF

database_code.depnum_ccdc_archive
type: Class
_name: _database_code.depnum_ccdc_archive
_datatype: Code
comment: Deposition numbers assigned by the Cambridge Crystallographic Data Centre (CCDC) to files containing structural information archived by the CCDC.
subclass of: Code
alternative label: _database.code_depnum_ccdc_archive
alternative label: _database_code_depnum_ccdc_archive
alternative label: database_code_depnum_ccdc_archive

database_code.depnum_ccdc_fiz
type: Class
_name: _database_code.depnum_ccdc_fiz
_datatype: Code
comment: Deposition numbers assigned by the Fachinformationszentrum Karlsruhe (FIZ) to files containing structural information archived by the Cambridge Crystallographic Data Centre (CCDC).
subclass of: Code
alternative label: _database.code_depnum_ccdc_fiz
alternative label: _database_code_depnum_ccdc_fiz
alternative label: database_code_depnum_ccdc_fiz

database_code.depnum_ccdc_journal
type: Class
_name: _database_code.depnum_ccdc_journal
_datatype: Code
comment: Deposition numbers assigned by various journals to files containing structural information archived by the Cambridge Crystallographic Data Centre (CCDC).
subclass of: Code
alternative label: _database.code_depnum_ccdc_journal
alternative label: _database_code_depnum_ccdc_journal
alternative label: database_code_depnum_ccdc_journal

database.dataset_doi
type: Class
_name: _database.dataset_doi
_datatype: Text
example: .
example: /
example: 0
example: 1
example: 2
example: 4
example: b
example: d
example: h
example: p
comment: The digital object identifier (DOI) registered to identify a data set publication associated with the structure described in the current datablock. This should be used for a dataset obtained from a curated database such as CSD or PDB. A DOI is a unique character string identifying any object of intellectual property. It provides a persistent identifier for an object on a digital network and permits the association of related current data in a structured extensible way. A DOI is an implementation of the Internet concepts of Uniform Resource Name and Universal Resource Locator managed according to the specifications of the International DOI Foundation (see http://www.doi.org).
subclass of: Text
alternative label: _
alternative label: a
alternative label: b
alternative label: d
alternative label: database_dataset_doi
alternative label: e
alternative label: i
alternative label: o
alternative label: s
alternative label: t

database.journal_ASTM
type: Class
_name: _database.journal_ASTM
_datatype: Code
comment: ASTM CODEN designator for a journal as given in the Chemical Source List maintained by the Chemical Abstracts Service.
subclass of: Code
alternative label: _database_journal_ASTM
alternative label: database_journal_ASTM

database.journal_CSD
type: Class
_name: _database.journal_CSD
_datatype: Code
comment: The journal code used in the Cambridge Structural Database.
subclass of: Code
alternative label: _database_journal_CSD
alternative label: database_journal_CSD

database_related.database_id
type: Class
_name: _database_related.database_id
_datatype: Text
comment: An identifier for the database that contains the related dataset.
subclass of: Text
alternative label: database_related_database_id

database_related.entry_code
type: Class
_name: _database_related.entry_code
_datatype: Text
comment: The code used by the database referred to in _database_related.database_id to identify the related dataset.
subclass of: Text
alternative label: database_related_entry_code

database_related.id
type: Class
_name: _database_related.id
_datatype: Text
comment: An identifier for this database reference.
subclass of: Text
alternative label: database_related_id

database_related.relation
type: Class
_name: _database_related.relation
_datatype: Text
comment: The general relationship of the data in the data block to the dataset referred to in the database.
subclass of: Text
alternative label: database_related_relation

database_related.special_details
type: Class
_name: _database_related.special_details
_datatype: Text
comment: Information about the external dataset and relationship not encoded elsewhere.
subclass of: Text
alternative label: database_related_special_details

diffrn.ambient_environment
type: Class
_name: _diffrn.ambient_environment
_datatype: Text
example: He
example: mother liquor
example: vacuum
comment: The gas or liquid environment of the crystal sample, if not air.
subclass of: Text
alternative label: _diffrn_ambient_environment
alternative label: diffrn_ambient_environment

diffrn.ambient_pressure
type: Class
_name: _diffrn.ambient_pressure
_datatype: Real
_unit: kilopascals
comment: Mean hydrostatic pressure at which intensities were measured.
subclass of: Real
alternative label: _diffrn_ambient_pressure
alternative label: diffrn_ambient_pressure

diffrn.ambient_pressure_gt
type: Class
_name: _diffrn.ambient_pressure_gt
_datatype: Real
_unit: kilopascals
comment: 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.
subclass of: Real
alternative label: _diffrn_ambient_pressure_gt
alternative label: diffrn_ambient_pressure_gt

diffrn.ambient_pressure_lt
type: Class
_name: _diffrn.ambient_pressure_lt
_datatype: Real
_unit: kilopascals
comment: 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.
subclass of: Real
alternative label: _diffrn_ambient_pressure_lt
alternative label: diffrn_ambient_pressure_lt

diffrn.ambient_pressure_su
type: Class
_name: _diffrn.ambient_pressure_su
_datatype: Real
_unit: kilopascals
comment: Standard uncertainty of the mean hydrostatic pressure at which intensities were measured.
subclass of: Real
alternative label: _diffrn.ambient_pressure_esd
alternative label: _diffrn_ambient_pressure_su
alternative label: diffrn_ambient_pressure_su

diffrn.ambient_temperature
type: Class
_name: _diffrn.ambient_temperature
_datatype: Real
_unit: kelvins
comment: Mean temperature at which intensities were measured.
subclass of: Real
alternative label: _diffrn.ambient_temp
alternative label: _diffrn_ambient_temp
alternative label: _diffrn_ambient_temperature
alternative label: diffrn_ambient_temperature

diffrn.ambient_temperature_details
type: Class
_name: _diffrn.ambient_temperature_details
_datatype: Text
comment: A description of special aspects of temperature control during data collection.
subclass of: Text
alternative label: _diffrn.ambient_temp_details
alternative label: _diffrn_ambient_temp_details
alternative label: diffrn_ambient_temperature_details

diffrn.ambient_temperature_gt
type: Class
_name: _diffrn.ambient_temperature_gt
_datatype: Real
_unit: kelvins
comment: 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.
subclass of: Real
alternative label: _diffrn.ambient_temp_gt
alternative label: _diffrn_ambient_temp_gt
alternative label: _diffrn_ambient_temperature_gt
alternative label: diffrn_ambient_temperature_gt

diffrn.ambient_temperature_lt
type: Class
_name: _diffrn.ambient_temperature_lt
_datatype: Real
_unit: kelvins
comment: 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.
subclass of: Real
alternative label: _diffrn.ambient_temp_lt
alternative label: _diffrn_ambient_temp_lt
alternative label: _diffrn_ambient_temperature_lt
alternative label: diffrn_ambient_temperature_lt

diffrn.ambient_temperature_su
type: Class
_name: _diffrn.ambient_temperature_su
_datatype: Real
_unit: kelvins
comment: Standard uncertainty of the mean temperature at which intensities were measured.
subclass of: Real
alternative label: _diffrn.ambient_temp_esd
alternative label: _diffrn_ambient_temp_su
alternative label: _diffrn_ambient_temperature_su
alternative label: diffrn_ambient_temperature_su

diffrn_attenuator.code
type: Class
_name: _diffrn_attenuator.code
_datatype: Code
comment: Code identifying a particular attenuator setting; referenced by the _diffrn_refln.attenuator_code which is stored with the intensities.
subclass of: Code
alternative label: _diffrn_attenuator_code
alternative label: diffrn_attenuator_code

diffrn_attenuator.material
type: Class
_name: _diffrn_attenuator.material
_datatype: Text
comment: Description of the material from which the attenuator is made.
subclass of: Text
alternative label: _diffrn_attenuator_material
alternative label: diffrn_attenuator_material

diffrn_attenuator.scale
type: Class
_name: _diffrn_attenuator.scale
_datatype: Real
_unit: none
comment: The scale factor applied to a measured intensity if it is reduced by an attenuator identified by _diffrn_attenuator.code.
subclass of: Real
alternative label: _diffrn_attenuator_scale
alternative label: diffrn_attenuator_scale

diffrn.crystal_support
type: Class
_name: _diffrn.crystal_support
_datatype: Text
example: fiber
example: glass capillary
example: metal loop
example: quartz capillary
comment: The physical device used to support the crystal during data collection.
subclass of: Text
alternative label: diffrn_crystal_support

diffrn.crystal_treatment
type: Class
_name: _diffrn.crystal_treatment
_datatype: Text
example: equilibrated in hutch for 24 hours
example: flash frozen in liquid nitrogen
example: slow cooled with direct air stream
comment: Remarks about how the crystal was treated prior to intensity measurement. Particularly relevant when intensities were measured at low temperature.
subclass of: Text
alternative label: _diffrn_crystal_treatment
alternative label: diffrn_crystal_treatment

diffrn_detector.area_resol_mean
type: Class
_name: _diffrn_detector.area_resol_mean
_datatype: Real
_unit: pixels_per_millimetre
comment: The resolution limit of an area diffraction radiation detector.
subclass of: Real
alternative label: _diffrn_detector_area_resol_mean
alternative label: diffrn_detector_area_resol_mean

diffrn_detector.description
type: Class
_name: _diffrn_detector.description
_datatype: Text
example: BF~3~ counter
example: CCD plate
example: photographic film
example: scintillation counter
comment: Description of the type of diffraction radiation detector.
subclass of: Text
alternative label: _diffrn_detector
alternative label: _diffrn_detector.detector
alternative label: _diffrn_radiation_detector
alternative label: diffrn_detector_description

diffrn_detector.details
type: Class
_name: _diffrn_detector.details
_datatype: Text
comment: Description of special aspects of the radiation detector.
subclass of: Text
alternative label: _diffrn_detector_details
alternative label: diffrn_detector_details

diffrn_detector.dtime
type: Class
_name: _diffrn_detector.dtime
_datatype: Real
_unit: microseconds
comment: The maximum time between two detector signals that cannot be resolved.
subclass of: Real
alternative label: _diffrn_detector_dtime
alternative label: _diffrn_radiation.detector_dtime
alternative label: _diffrn_radiation_detector_dtime
alternative label: diffrn_detector_dtime

diffrn_detector.make
type: Class
_name: _diffrn_detector.make
_datatype: Text
comment: The make, model or name of the diffraction radiation detector.
subclass of: Text
alternative label: _diffrn_detector.type
alternative label: _diffrn_detector_type
alternative label: diffrn_detector_make

diffrn.measured_fraction_theta_full
type: Class
_name: _diffrn.measured_fraction_theta_full
_datatype: Real
_unit: none
comment: Fraction of unique (symmetry-independent) reflections measured out to _diffrn_reflns.theta_full.
subclass of: Real
alternative label: _diffrn_measured_fraction_theta_full
alternative label: diffrn_measured_fraction_theta_full

diffrn.measured_fraction_theta_max
type: Class
_name: _diffrn.measured_fraction_theta_max
_datatype: Real
_unit: none
comment: Fraction of unique (symmetry-independent) reflections measured out to _diffrn_reflns.theta_max.
subclass of: Real
alternative label: _diffrn_measured_fraction_theta_max
alternative label: diffrn_measured_fraction_theta_max

diffrn_measurement.details
type: Class
_name: _diffrn_measurement.details
_datatype: Text
example: 440 frames of 0.25\%
comment: Description of special aspects of the diffraction measurement.
subclass of: Text
alternative label: _diffrn.measurement_details
alternative label: _diffrn_measurement_details
alternative label: diffrn_measurement_details

diffrn_measurement.device_class
type: Class
_name: _diffrn_measurement.device_class
_datatype: Text
example: \k-geometry diffractometer
example: four-circle diffractometer
example: oscillation camera
example: precession camera
example: three-circle diffractometer
comment: Type of goniometer device used to mount and orient the specimen.
subclass of: Text
alternative label: _diffrn.measurement_device_class
alternative label: _diffrn_measurement.device
alternative label: _diffrn_measurement_device
alternative label: diffrn_measurement_device_class

diffrn_measurement.device_details
type: Class
_name: _diffrn_measurement.device_details
_datatype: Text
example: commercial goniometer modified locally to allow for 90\% \t arc
comment: Details of the goniometer device used in the diffraction experiment.
subclass of: Text
alternative label: _diffrn.measurement_device_details
alternative label: _diffrn_measurement_device_details
alternative label: diffrn_measurement_device_details

diffrn_measurement.device_make
type: Class
_name: _diffrn_measurement.device_make
_datatype: Text
example: Enraf-Nonius model s
example: Huber model r
example: Supper model q
example: home-made
comment: The make, model or name of the goniometer device used.
subclass of: Text
alternative label: _diffrn.measurement_device_make
alternative label: _diffrn_measurement.device_type
alternative label: _diffrn_measurement_device_type
alternative label: diffrn_measurement_device_make

diffrn_measurement.method
type: Class
_name: _diffrn_measurement.method
_datatype: Text
example: profile data from \q/2\q scans
comment: Description of scan method used to measure diffraction intensities.
subclass of: Text
alternative label: _diffrn.measurement_method
alternative label: _diffrn_measurement_method
alternative label: diffrn_measurement_method

diffrn_measurement.specimen_attachment_type
type: Class
_name: _diffrn_measurement.specimen_attachment_type
_datatype: Code
comment: 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
subclass of: Code
alternative label: diffrn_measurement_specimen_attachment_type

diffrn_measurement.specimen_support
type: Class
_name: _diffrn_measurement.specimen_support
_datatype: Text
example: fiber
example: glass capillary
example: metal loop
example: quartz capillary
comment: Mounting method for the crystal specimen during data collection.
subclass of: Text
alternative label: _diffrn.measurement_specimen_support
alternative label: _diffrn_measurement_specimen_support
alternative label: diffrn_measurement_specimen_support

diffrn_orient_matrix.UBIJ
type: Class
_dimension: [3,3]
_name: _diffrn_orient_matrix.UBIJ
_datatype: Real
_unit: none
comment: The 3x3 matrix specifying the orientation of the crystal with respect to the diffractometer axes.
subclass of: Shape3x3RealMatrix
alternative label: diffrn_orient_matrix_UBIJ

diffrn_orient_matrix.UB_11
type: Class
_name: _diffrn_orient_matrix.UB_11
_datatype: Real
_unit: none
comment: The set of data items which specify the elements of the matrix of the orientation of the crystal axes to the diffractometer goniometer.
subclass of: Real
alternative label: _diffrn_orient_matrix.UB[1][1]
alternative label: _diffrn_orient_matrix_UB_11
alternative label: diffrn_orient_matrix_UB_11

diffrn_orient_matrix.UB_12
type: Class
_name: _diffrn_orient_matrix.UB_12
_datatype: Real
_unit: none
comment: The set of data items which specify the elements of the matrix of the orientation of the crystal axes to the diffractometer goniometer.
subclass of: Real
alternative label: _diffrn_orient_matrix.UB[1][2]
alternative label: _diffrn_orient_matrix_UB_12
alternative label: diffrn_orient_matrix_UB_12

diffrn_orient_matrix.UB_13
type: Class
_name: _diffrn_orient_matrix.UB_13
_datatype: Real
_unit: none
comment: The set of data items which specify the elements of the matrix of the orientation of the crystal axes to the diffractometer goniometer.
subclass of: Real
alternative label: _diffrn_orient_matrix.UB[1][3]
alternative label: _diffrn_orient_matrix_UB_13
alternative label: diffrn_orient_matrix_UB_13

diffrn_orient_matrix.UB_21
type: Class
_name: _diffrn_orient_matrix.UB_21
_datatype: Real
_unit: none
comment: The set of data items which specify the elements of the matrix of the orientation of the crystal axes to the diffractometer goniometer.
subclass of: Real
alternative label: _diffrn_orient_matrix.UB[2][1]
alternative label: _diffrn_orient_matrix_UB_21
alternative label: diffrn_orient_matrix_UB_21

diffrn_orient_matrix.UB_22
type: Class
_name: _diffrn_orient_matrix.UB_22
_datatype: Real
_unit: none
comment: The set of data items which specify the elements of the matrix of the orientation of the crystal axes to the diffractometer goniometer.
subclass of: Real
alternative label: _diffrn_orient_matrix.UB[2][2]
alternative label: _diffrn_orient_matrix_UB_22
alternative label: diffrn_orient_matrix_UB_22

diffrn_orient_matrix.UB_23
type: Class
_name: _diffrn_orient_matrix.UB_23
_datatype: Real
_unit: none
comment: The set of data items which specify the elements of the matrix of the orientation of the crystal axes to the diffractometer goniometer.
subclass of: Real
alternative label: _diffrn_orient_matrix.UB[2][3]
alternative label: _diffrn_orient_matrix_UB_23
alternative label: diffrn_orient_matrix_UB_23

diffrn_orient_matrix.UB_31
type: Class
_name: _diffrn_orient_matrix.UB_31
_datatype: Real
_unit: none
comment: The set of data items which specify the elements of the matrix of the orientation of the crystal axes to the diffractometer goniometer.
subclass of: Real
alternative label: _diffrn_orient_matrix.UB[3][1]
alternative label: _diffrn_orient_matrix_UB_31
alternative label: diffrn_orient_matrix_UB_31

diffrn_orient_matrix.UB_32
type: Class
_name: _diffrn_orient_matrix.UB_32
_datatype: Real
_unit: none
comment: The set of data items which specify the elements of the matrix of the orientation of the crystal axes to the diffractometer goniometer.
subclass of: Real
alternative label: _diffrn_orient_matrix.UB[3][2]
alternative label: _diffrn_orient_matrix_UB_32
alternative label: diffrn_orient_matrix_UB_32

diffrn_orient_matrix.UB_33
type: Class
_name: _diffrn_orient_matrix.UB_33
_datatype: Real
_unit: none
comment: The set of data items which specify the elements of the matrix of the orientation of the crystal axes to the diffractometer goniometer.
subclass of: Real
alternative label: _diffrn_orient_matrix.UB[3][3]
alternative label: _diffrn_orient_matrix_UB_33
alternative label: diffrn_orient_matrix_UB_33

diffrn_orient_matrix.type
type: Class
_name: _diffrn_orient_matrix.type
_datatype: Text
comment: Description of orientation matrix and how it should be applied to define the orientation of the crystal with respect to the diffractometer axes.
subclass of: Text
alternative label: _diffrn_orient_matrix_type
alternative label: diffrn_orient_matrix_type

diffrn_orient_refln.angle_chi
type: Class
_name: _diffrn_orient_refln.angle_chi
_datatype: Real
_unit: degrees
comment: Diffractometer angle of a reflection measured at the centre of the diffraction peak and used to determine _diffrn_orient_matrix.UBIJ.
subclass of: Real
alternative label: _diffrn_orient_refln_angle_chi
alternative label: diffrn_orient_refln_angle_chi

diffrn_orient_refln.angle_kappa
type: Class
_name: _diffrn_orient_refln.angle_kappa
_datatype: Real
_unit: degrees
comment: Diffractometer angle of a reflection measured at the centre of the diffraction peak and used to determine _diffrn_orient_matrix.UBIJ.
subclass of: Real
alternative label: _diffrn_orient_refln_angle_kappa
alternative label: diffrn_orient_refln_angle_kappa

diffrn_orient_refln.angle_omega
type: Class
_name: _diffrn_orient_refln.angle_omega
_datatype: Real
_unit: degrees
comment: Diffractometer angle of a reflection measured at the centre of the diffraction peak and used to determine _diffrn_orient_matrix.UBIJ.
subclass of: Real
alternative label: _diffrn_orient_refln_angle_omega
alternative label: diffrn_orient_refln_angle_omega

diffrn_orient_refln.angle_phi
type: Class
_name: _diffrn_orient_refln.angle_phi
_datatype: Real
_unit: degrees
comment: Diffractometer angle of a reflection measured at the centre of the diffraction peak and used to determine _diffrn_orient_matrix.UBIJ.
subclass of: Real
alternative label: _diffrn_orient_refln_angle_phi
alternative label: diffrn_orient_refln_angle_phi

diffrn_orient_refln.angle_psi
type: Class
_name: _diffrn_orient_refln.angle_psi
_datatype: Real
_unit: degrees
comment: Diffractometer angle of a reflection measured at the centre of the diffraction peak and used to determine _diffrn_orient_matrix.UBIJ.
subclass of: Real
alternative label: _diffrn_orient_refln_angle_psi
alternative label: diffrn_orient_refln_angle_psi

diffrn_orient_refln.angle_theta
type: Class
_name: _diffrn_orient_refln.angle_theta
_datatype: Real
_unit: degrees
comment: Diffractometer angle of a reflection measured at the centre of the diffraction peak and used to determine _diffrn_orient_matrix.UBIJ.
subclass of: Real
alternative label: _diffrn_orient_refln_angle_theta
alternative label: diffrn_orient_refln_angle_theta

diffrn_orient_refln.hkl
type: Class
_dimension: [3]
_name: _diffrn_orient_refln.hkl
_datatype: Integer
_unit: none
comment: Miller indices of a reflection used to define the orientation matrix.
subclass of: Shape3IntegerMatrix
alternative label: diffrn_orient_refln_hkl

diffrn_orient_refln.index_h
type: Class
_name: _diffrn_orient_refln.index_h
_datatype: Integer
_unit: none
comment: The index of a reciprocal space vector.
subclass of: Integer
alternative label: _diffrn_orient_refln_index_h
alternative label: diffrn_orient_refln_index_h

diffrn_orient_refln.index_k
type: Class
_name: _diffrn_orient_refln.index_k
_datatype: Integer
_unit: none
comment: The index of a reciprocal space vector.
subclass of: Integer
alternative label: _diffrn_orient_refln_index_k
alternative label: diffrn_orient_refln_index_k

diffrn_orient_refln.index_l
type: Class
_name: _diffrn_orient_refln.index_l
_datatype: Integer
_unit: none
comment: The index of a reciprocal space vector.
subclass of: Integer
alternative label: _diffrn_orient_refln_index_l
alternative label: diffrn_orient_refln_index_l

diffrn_radiation.collimation
type: Class
_name: _diffrn_radiation.collimation
_datatype: Text
example: 0.3 mm double-pinhole
example: 0.5 mm
example: focusing mirrors
comment: Description of the collimation or focusing applied to the radiation.
subclass of: Text
alternative label: _diffrn_radiation_collimation
alternative label: diffrn_radiation_collimation

diffrn_radiation.filter_edge
type: Class
_name: _diffrn_radiation.filter_edge
_datatype: Real
_unit: angstroms
comment: Absorption edge of the radiation filter used.
subclass of: Real
alternative label: _diffrn_radiation_filter_edge
alternative label: diffrn_radiation_filter_edge

diffrn_radiation.inhomogeneity
type: Class
_name: _diffrn_radiation.inhomogeneity
_datatype: Real
_unit: millimetres
comment: Half-width of the incident beam perpendicular to the diffraction plane.
subclass of: Real
alternative label: _diffrn_radiation_inhomogeneity
alternative label: diffrn_radiation_inhomogeneity

diffrn_radiation.monochromator
type: Class
_name: _diffrn_radiation.monochromator
_datatype: Text
example: Ge 220
example: Zr filter
example: equatorial mounted graphite
example: none
comment: 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.
subclass of: Text
alternative label: _diffrn_radiation_monochromator
alternative label: diffrn_radiation_monochromator

diffrn_radiation.polarisn_norm
type: Class
_name: _diffrn_radiation.polarisn_norm
_datatype: Real
_unit: degrees
comment: The angle, as viewed from the specimen, between the perpendicular component of the polarisation and the diffraction plane.
subclass of: Real
alternative label: _diffrn_radiation_polarisn_norm
alternative label: diffrn_radiation_polarisn_norm

diffrn_radiation.polarisn_ratio
type: Class
_name: _diffrn_radiation.polarisn_ratio
_datatype: Real
_unit: none
comment: 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).
subclass of: Real
alternative label: _diffrn_radiation_polarisn_ratio
alternative label: diffrn_radiation_polarisn_ratio

diffrn_radiation.probe
type: Class
_name: _diffrn_radiation.probe
_datatype: Text
comment: Enumerated code for the nature of radiation used (i.e. name of subatomic particle or region of the electromagnetic spectrum).
subclass of: Text
alternative label: _diffrn_radiation_probe
alternative label: diffrn_radiation_probe

diffrn_radiation.type
type: Class
_name: _diffrn_radiation.type
_datatype: Text
example: Cu K-L~2,3~
example: Cu K\a
example: Cu K\a~1~
example: Mo K\a
example: white-beam
comment: Details of the radiation source or energy spectrum.
subclass of: Text
alternative label: _diffrn_radiation_type
alternative label: diffrn_radiation_type

diffrn_radiation_wavelength.details
type: Class
_name: _diffrn_radiation_wavelength.details
_datatype: Text
comment: Information about the determination of the radiation diffrn_radiation_wavelength that is not conveyed completely by an enumerated value of _diffrn_radiation_wavelength.determination.
subclass of: Text
alternative label: _diffrn_radiation.wavelength_details
alternative label: _diffrn_radiation_wavelength_details
alternative label: diffrn_radiation_wavelength_details

diffrn_radiation_wavelength.determination
type: Class
_name: _diffrn_radiation_wavelength.determination
_datatype: Text
comment: Method by which the radiation wavelength was determined.
subclass of: Text
alternative label: _diffrn_radiation.wavelength_determination
alternative label: _diffrn_radiation_wavelength_determination
alternative label: diffrn_radiation_wavelength_determination

diffrn_radiation_wavelength.id
type: Class
_name: _diffrn_radiation_wavelength.id
_datatype: Code
example: x2
comment: Code identifying a radiation used in the diffraction measurements. This is linked to _diffrn_refln.wavelength_id and _refln.wavelength_id
subclass of: Code
alternative label: _diffrn_radiation.wavelength_id
alternative label: _diffrn_radiation_wavelength_id
alternative label: diffrn_radiation_wavelength_id

diffrn_radiation_wavelength.value
type: Class
_name: _diffrn_radiation_wavelength.value
_datatype: Real
_unit: angstroms
comment: Wavelength of radiation used in diffraction measurements.
subclass of: Real
alternative label: _diffrn_radiation_wavelength
alternative label: _diffrn_radiation_wavelength.wavelength
alternative label: diffrn_radiation_wavelength_value

diffrn_radiation_wavelength.value_su
type: Class
_name: _diffrn_radiation_wavelength.value_su
_datatype: Real
_unit: none
comment: Standard uncertainty of the wavelength of radiation used in diffraction measurements.
subclass of: Real
alternative label: _diffrn_radiation_wavelength.wavelength_su
alternative label: _diffrn_radiation_wavelength_su
alternative label: diffrn_radiation_wavelength_value_su

diffrn_radiation_wavelength.wt
type: Class
_name: _diffrn_radiation_wavelength.wt
_datatype: Real
_unit: none
comment: Relative intensity of a radiation used in the diffraction measurements.
subclass of: Real
alternative label: _diffrn_radiation_wavelength_wt
alternative label: diffrn_radiation_wavelength_wt

diffrn_radiation.xray_symbol
type: Class
_name: _diffrn_radiation.xray_symbol
_datatype: Text
comment: IUPAC symbol for the X-ray wavelength for probe radiation.
subclass of: Text
alternative label: _diffrn_radiation_xray_symbol
alternative label: diffrn_radiation_xray_symbol

diffrn_refln.angle_chi
type: Class
_name: _diffrn_refln.angle_chi
_datatype: Real
_unit: degrees
comment: Diffractometer angle at which the intensity is measured. This was calculated from the specified orientation matrix and the original measured cell dimensions before any subsequent transformations.
subclass of: Real
alternative label: _diffrn_refln_angle_chi
alternative label: diffrn_refln_angle_chi

diffrn_refln.angle_kappa
type: Class
_name: _diffrn_refln.angle_kappa
_datatype: Real
_unit: degrees
comment: Diffractometer angle at which the intensity is measured. This was calculated from the specified orientation matrix and the original measured cell dimensions before any subsequent transformations.
subclass of: Real
alternative label: _diffrn_refln_angle_kappa
alternative label: diffrn_refln_angle_kappa

diffrn_refln.angle_omega
type: Class
_name: _diffrn_refln.angle_omega
_datatype: Real
_unit: degrees
comment: Diffractometer angle at which the intensity is measured. This was calculated from the specified orientation matrix and the original measured cell dimensions before any subsequent transformations.
subclass of: Real
alternative label: _diffrn_refln_angle_omega
alternative label: diffrn_refln_angle_omega

diffrn_refln.angle_phi
type: Class
_name: _diffrn_refln.angle_phi
_datatype: Real
_unit: degrees
comment: Diffractometer angle at which the intensity is measured. This was calculated from the specified orientation matrix and the original measured cell dimensions before any subsequent transformations.
subclass of: Real
alternative label: _diffrn_refln_angle_phi
alternative label: diffrn_refln_angle_phi

diffrn_refln.angle_psi
type: Class
_name: _diffrn_refln.angle_psi
_datatype: Real
_unit: degrees
comment: Diffractometer angle at which the intensity is measured. This was calculated from the specified orientation matrix and the original measured cell dimensions before any subsequent transformations.
subclass of: Real
alternative label: _diffrn_refln_angle_psi
alternative label: diffrn_refln_angle_psi

diffrn_refln.angle_theta
type: Class
_name: _diffrn_refln.angle_theta
_datatype: Real
_unit: degrees
comment: Diffractometer angle at which the intensity is measured. This was calculated from the specified orientation matrix and the original measured cell dimensions before any subsequent transformations.
subclass of: Real
alternative label: _diffrn_refln_angle_theta
alternative label: diffrn_refln_angle_theta

diffrn_refln.attenuator_code
type: Class
_name: _diffrn_refln.attenuator_code
_datatype: Code
comment: Code identifying any attenuator setting for this reflection.
subclass of: Code
alternative label: _diffrn_refln_attenuator_code
alternative label: diffrn_refln_attenuator_code

diffrn_refln.class_code
type: Class
_name: _diffrn_refln.class_code
_datatype: Code
comment: Code for reflection class, if assigned. e.g. modulated structures
subclass of: Code
alternative label: _diffrn_refln_class_code
alternative label: diffrn_refln_class_code

diffrn_refln.counts_bg_1
type: Class
_name: _diffrn_refln.counts_bg_1
_datatype: Integer
_unit: none
comment: The set of data items which specify the diffractometer counts. Background counts before the peak, background after the peak, net counts after background removed, counts for peak scan or position, and the total counts (background plus peak).
subclass of: Integer
alternative label: _diffrn_refln_counts_bg_1
alternative label: diffrn_refln_counts_bg_1

diffrn_refln.counts_bg_2
type: Class
_name: _diffrn_refln.counts_bg_2
_datatype: Integer
_unit: none
comment: The set of data items which specify the diffractometer counts. Background counts before the peak, background after the peak, net counts after background removed, counts for peak scan or position, and the total counts (background plus peak).
subclass of: Integer
alternative label: _diffrn_refln_counts_bg_2
alternative label: diffrn_refln_counts_bg_2

diffrn_refln.counts_net
type: Class
_name: _diffrn_refln.counts_net
_datatype: Integer
_unit: none
comment: The set of data items which specify the diffractometer counts. Background counts before the peak, background after the peak, net counts after background removed, counts for peak scan or position, and the total counts (background plus peak).
subclass of: Integer
alternative label: _diffrn_refln_counts_net
alternative label: diffrn_refln_counts_net

diffrn_refln.counts_peak
type: Class
_name: _diffrn_refln.counts_peak
_datatype: Integer
_unit: none
comment: The set of data items which specify the diffractometer counts. Background counts before the peak, background after the peak, net counts after background removed, counts for peak scan or position, and the total counts (background plus peak).
subclass of: Integer
alternative label: _diffrn_refln_counts_peak
alternative label: diffrn_refln_counts_peak

diffrn_refln.counts_total
type: Class
_name: _diffrn_refln.counts_total
_datatype: Integer
_unit: none
comment: The set of data items which specify the diffractometer counts. Background counts before the peak, background after the peak, net counts after background removed, counts for peak scan or position, and the total counts (background plus peak).
subclass of: Integer
alternative label: _diffrn_refln_counts_total
alternative label: diffrn_refln_counts_total

diffrn_refln.detect_slit_horiz
type: Class
_name: _diffrn_refln.detect_slit_horiz
_datatype: Real
_unit: degrees
comment: Total slit aperture angle in the diffraction plane.
subclass of: Real
alternative label: _diffrn_refln_detect_slit_horiz
alternative label: diffrn_refln_detect_slit_horiz

diffrn_refln.detect_slit_vert
type: Class
_name: _diffrn_refln.detect_slit_vert
_datatype: Real
_unit: degrees
comment: Total slit aperture angle perpendicular to the diffraction plane.
subclass of: Real
alternative label: _diffrn_refln_detect_slit_vert
alternative label: diffrn_refln_detect_slit_vert

diffrn_refln.elapsed_time
type: Class
_name: _diffrn_refln.elapsed_time
_datatype: Real
_unit: minutes
comment: Elapsed time from the start to the end of the intensity measurement.
subclass of: Real
alternative label: _diffrn_refln_elapsed_time
alternative label: diffrn_refln_elapsed_time

diffrn_refln.hkl
type: Class
_dimension: [3]
_name: _diffrn_refln.hkl
_datatype: Integer
_unit: none
comment: 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.
subclass of: Shape3IntegerMatrix
alternative label: diffrn_refln_hkl

diffrn_refln.index_h
type: Class
_name: _diffrn_refln.index_h
_datatype: Integer
_unit: none
comment: The index of a reciprocal space vector.
subclass of: Integer
alternative label: _diffrn_refln_index_h
alternative label: diffrn_refln_index_h

diffrn_refln.index_k
type: Class
_name: _diffrn_refln.index_k
_datatype: Integer
_unit: none
comment: The index of a reciprocal space vector.
subclass of: Integer
alternative label: _diffrn_refln_index_k
alternative label: diffrn_refln_index_k

diffrn_refln.index_l
type: Class
_name: _diffrn_refln.index_l
_datatype: Integer
_unit: none
comment: The index of a reciprocal space vector.
subclass of: Integer
alternative label: _diffrn_refln_index_l
alternative label: diffrn_refln_index_l

diffrn_refln.intensity_net
type: Class
_name: _diffrn_refln.intensity_net
_datatype: Real
_unit: none
comment: Net intensity calculated from the diffraction counts after the attenuator and standard scales have been applied.
subclass of: Real
alternative label: _diffrn_refln_intensity_net
alternative label: diffrn_refln_intensity_net

diffrn_refln.intensity_net_su
type: Class
_name: _diffrn_refln.intensity_net_su
_datatype: Real
_unit: none
comment: Standard uncertainty of the net intensity calculated from the diffraction counts after the attenuator and standard scales have been applied.
subclass of: Real
alternative label: _diffrn_refln.intensity_sigma
alternative label: _diffrn_refln.intensity_u
alternative label: _diffrn_refln_intensity_sigma
alternative label: _diffrn_refln_intensity_u
alternative label: diffrn_refln_intensity_net_su

diffrn_refln.scale_group_code
type: Class
_name: _diffrn_refln.scale_group_code
_datatype: Code
comment: Code identifying the scale applying to this reflection.
subclass of: Code
alternative label: _diffrn_refln_scale_group_code
alternative label: diffrn_refln_scale_group_code

diffrn_refln.scan_mode
type: Class
_name: _diffrn_refln.scan_mode
_datatype: Text
comment: Code identifying the mode of scanning with a diffractometer. See also _diffrn_refln.scan_width and _diffrn_refln.scan_mode_backgd.
subclass of: Text
alternative label: _diffrn_refln_scan_mode
alternative label: diffrn_refln_scan_mode

diffrn_refln.scan_mode_backgd
type: Class
_name: _diffrn_refln.scan_mode_backgd
_datatype: Text
comment: Code identifying mode of scanning to measure the background intensity.
subclass of: Text
alternative label: _diffrn_refln_scan_mode_backgd
alternative label: diffrn_refln_scan_mode_backgd

diffrn_refln.scan_rate
type: Class
_name: _diffrn_refln.scan_rate
_datatype: Real
_unit: degree_per_minute
comment: Angular rate of scanning a reflection to measure the intensity.
subclass of: Real
alternative label: _diffrn_refln_scan_rate
alternative label: diffrn_refln_scan_rate

diffrn_refln.scan_time_backgd
type: Class
_name: _diffrn_refln.scan_time_backgd
_datatype: Real
_unit: seconds
comment: Time spent measuring background counts.
subclass of: Real
alternative label: _diffrn_refln_scan_time_backgd
alternative label: diffrn_refln_scan_time_backgd

diffrn_refln.scan_width
type: Class
_name: _diffrn_refln.scan_width
_datatype: Real
_unit: degrees
comment: Angular scan width when measuring the peak intensity.
subclass of: Real
alternative label: _diffrn_refln_scan_width
alternative label: diffrn_refln_scan_width

diffrn_refln.sin_theta_over_lambda
type: Class
_name: _diffrn_refln.sin_theta_over_lambda
_datatype: Real
_unit: reciprocal_angstroms
comment: (sin theta)/lambda value for this reflection.
subclass of: Real
alternative label: _diffrn_refln.sint_over_lambda
alternative label: _diffrn_refln_sint/lambda
alternative label: _diffrn_refln_sint_over_lambda
alternative label: diffrn_refln_sin_theta_over_lambda

diffrn_refln.standard_code
type: Class
_name: _diffrn_refln.standard_code
_datatype: Code
comment: Code identifying reflections measured repeated as standard intensity. Must match a _diffrn_standard_refln.code values OR set to '.' if it was not used as a intensity standard.
subclass of: Code
alternative label: _diffrn_refln_standard_code
alternative label: diffrn_refln_standard_code

diffrn_refln.wavelength
type: Class
_name: _diffrn_refln.wavelength
_datatype: Real
_unit: angstroms
comment: Mean wavelength of radiation used to measure this intensity.
subclass of: Real
alternative label: _diffrn_refln_wavelength
alternative label: diffrn_refln_wavelength

diffrn_refln.wavelength_id
type: Class
_name: _diffrn_refln.wavelength_id
_datatype: Code
comment: Code identifying the wavelength in the diffrn_radiation_wavelength list.
subclass of: Code
alternative label: _diffrn_refln_wavelength_id
alternative label: diffrn_refln_wavelength_id

diffrn_reflns.Laue_measured_fraction_full
type: Class
_name: _diffrn_reflns.Laue_measured_fraction_full
_datatype: Real
_unit: none
comment: 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.
subclass of: Real
alternative label: _diffrn_reflns_Laue_measured_fraction_full
alternative label: diffrn_reflns_Laue_measured_fraction_full

diffrn_reflns.Laue_measured_fraction_max
type: Class
_name: _diffrn_reflns.Laue_measured_fraction_max
_datatype: Real
_unit: none
comment: 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.
subclass of: Real
alternative label: _diffrn_reflns_Laue_measured_fraction_max
alternative label: diffrn_reflns_Laue_measured_fraction_max

diffrn_reflns.av_R_equivalents
type: Class
_name: _diffrn_reflns.av_R_equivalents
_datatype: Real
_unit: none
comment: 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.
subclass of: Real
alternative label: _diffrn_reflns_av_R_equivalents
alternative label: diffrn_reflns_av_R_equivalents

diffrn_reflns.av_sunetI_over_netI
type: Class
_name: _diffrn_reflns.av_sunetI_over_netI
_datatype: Real
_unit: none
comment: Recorded [sum |su(netI)| / sum |netI|] for all measured reflections.
subclass of: Real
alternative label: _diffrn_reflns.av_sigmaI_over_netI
alternative label: _diffrn_reflns.av_unetI/netI
alternative label: _diffrn_reflns_av_sigmaI/netI
alternative label: _diffrn_reflns_av_sigmaI_over_netI
alternative label: _diffrn_reflns_av_unetI/netI
alternative label: diffrn_reflns_av_sunetI_over_netI

diffrn_reflns_class.av_R_eq
type: Class
_name: _diffrn_reflns_class.av_R_eq
_datatype: Real
_unit: none
comment: 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.
subclass of: Real
alternative label: _diffrn_reflns_class_av_R_eq
alternative label: diffrn_reflns_class_av_R_eq

diffrn_reflns_class.av_suI_over_I
type: Class
_name: _diffrn_reflns_class.av_suI_over_I
_datatype: Real
_unit: none
comment: Recorded [sum|su(net I)|/sum|net I|] in a reflection class.
subclass of: Real
alternative label: _diffrn_reflns_class.av_sgI/I
alternative label: _diffrn_reflns_class.av_uI/I
alternative label: _diffrn_reflns_class_av_sgI/I
alternative label: _diffrn_reflns_class_av_uI/I
alternative label: _diffrn_reflns_class_av_uI_over_I
alternative label: diffrn_reflns_class_av_suI_over_I

diffrn_reflns_class.code
type: Class
_name: _diffrn_reflns_class.code
_datatype: Code
example: m2
comment: Code identifying a reflection class.
subclass of: Code
alternative label: _diffrn_reflns_class_code
alternative label: diffrn_reflns_class_code

diffrn_reflns_class.d_res_high
type: Class
_name: _diffrn_reflns_class.d_res_high
_datatype: Real
_unit: angstroms
comment: Highest resolution in reflection class i.e. smallest d value in class.
subclass of: Real
alternative label: _diffrn_reflns_class_d_res_high
alternative label: diffrn_reflns_class_d_res_high

diffrn_reflns_class.d_res_low
type: Class
_name: _diffrn_reflns_class.d_res_low
_datatype: Real
_unit: angstroms
comment: Lowest resolution in reflection class i.e. largest d value in class.
subclass of: Real
alternative label: _diffrn_reflns_class_d_res_low
alternative label: diffrn_reflns_class_d_res_low

diffrn_reflns_class.description
type: Class
_name: _diffrn_reflns_class.description
_datatype: Text
example: m=1 first order satellites
comment: Description of a reflection class.
subclass of: Text
alternative label: _diffrn_reflns_class_description
alternative label: diffrn_reflns_class_description

diffrn_reflns_class.number
type: Class
_name: _diffrn_reflns_class.number
_datatype: Integer
_unit: none
comment: Number of measured intensities for a reflection class, excluding the systematic absences arising from centring translations.
subclass of: Integer
alternative label: _diffrn_reflns_class_number
alternative label: diffrn_reflns_class_number

diffrn_reflns.limit_h_max
type: Class
_name: _diffrn_reflns.limit_h_max
_datatype: Integer
_unit: none
comment: The index of a reciprocal space vector.
subclass of: Integer
alternative label: _diffrn_reflns_limit_h_max
alternative label: diffrn_reflns_limit_h_max

diffrn_reflns.limit_h_min
type: Class
_name: _diffrn_reflns.limit_h_min
_datatype: Integer
_unit: none
comment: The index of a reciprocal space vector.
subclass of: Integer
alternative label: _diffrn_reflns_limit_h_min
alternative label: diffrn_reflns_limit_h_min

diffrn_reflns.limit_k_max
type: Class
_name: _diffrn_reflns.limit_k_max
_datatype: Integer
_unit: none
comment: The index of a reciprocal space vector.
subclass of: Integer
alternative label: _diffrn_reflns_limit_k_max
alternative label: diffrn_reflns_limit_k_max

diffrn_reflns.limit_k_min
type: Class
_name: _diffrn_reflns.limit_k_min
_datatype: Integer
_unit: none
comment: The index of a reciprocal space vector.
subclass of: Integer
alternative label: _diffrn_reflns_limit_k_min
alternative label: diffrn_reflns_limit_k_min

diffrn_reflns.limit_l_max
type: Class
_name: _diffrn_reflns.limit_l_max
_datatype: Integer
_unit: none
comment: The index of a reciprocal space vector.
subclass of: Integer
alternative label: _diffrn_reflns_limit_l_max
alternative label: diffrn_reflns_limit_l_max

diffrn_reflns.limit_l_min
type: Class
_name: _diffrn_reflns.limit_l_min
_datatype: Integer
_unit: none
comment: The index of a reciprocal space vector.
subclass of: Integer
alternative label: _diffrn_reflns_limit_l_min
alternative label: diffrn_reflns_limit_l_min

diffrn_reflns.limit_max
type: Class
_dimension: [3]
_name: _diffrn_reflns.limit_max
_datatype: Real
_unit: none
comment: Maximum Miller indices of measured diffraction reflections.
subclass of: Shape3RealMatrix
alternative label: diffrn_reflns_limit_max

diffrn_reflns.limit_min
type: Class
_dimension: [3]
_name: _diffrn_reflns.limit_min
_datatype: Real
_unit: none
comment: Minimum Miller indices of measured diffraction reflections.
subclass of: Shape3RealMatrix
alternative label: diffrn_reflns_limit_min

diffrn_reflns.number
type: Class
_name: _diffrn_reflns.number
_datatype: Integer
_unit: none
comment: Total number of measured intensities, excluding reflections that are classed as systematically absent arising from translational symmetry in the crystal unit cell.
subclass of: Integer
alternative label: _diffrn_reflns_number
alternative label: diffrn_reflns_number

diffrn_reflns.point_measured_fraction_full
type: Class
_name: _diffrn_reflns.point_measured_fraction_full
_datatype: Real
_unit: none
comment: 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.
subclass of: Real
alternative label: _diffrn_reflns_point_group_measured_fraction_full
alternative label: diffrn_reflns_point_measured_fraction_full

diffrn_reflns.point_measured_fraction_max
type: Class
_name: _diffrn_reflns.point_measured_fraction_max
_datatype: Real
_unit: none
comment: 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.
subclass of: Real
alternative label: _diffrn_reflns_point_group_measured_fraction_max
alternative label: diffrn_reflns_point_measured_fraction_max

diffrn_reflns.reduction_process
type: Class
_name: _diffrn_reflns.reduction_process
_datatype: Text
example: data averaged using Fisher test
comment: How intensities were reduced to structure-factor magnitudes.
subclass of: Text
alternative label: _diffrn_reflns_reduction_process
alternative label: diffrn_reflns_reduction_process

diffrn_reflns.resolution_full
type: Class
_name: _diffrn_reflns.resolution_full
_datatype: Real
_unit: reciprocal_angstroms
comment: 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.
subclass of: Real
alternative label: _diffrn_reflns_resolution_full
alternative label: diffrn_reflns_resolution_full

diffrn_reflns.resolution_max
type: Class
_name: _diffrn_reflns.resolution_max
_datatype: Real
_unit: reciprocal_angstroms
comment: 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.
subclass of: Real
alternative label: _diffrn_reflns_resolution_max
alternative label: diffrn_reflns_resolution_max

diffrn_reflns.theta_full
type: Class
_name: _diffrn_reflns.theta_full
_datatype: Real
_unit: degrees
comment: 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.
subclass of: Real
alternative label: _diffrn_reflns_theta_full
alternative label: diffrn_reflns_theta_full

diffrn_reflns.theta_max
type: Class
_name: _diffrn_reflns.theta_max
_datatype: Real
_unit: degrees
comment: Maximum theta angle of the measured reflections.
subclass of: Real
alternative label: _diffrn_reflns_theta_max
alternative label: diffrn_reflns_theta_max

diffrn_reflns.theta_min
type: Class
_name: _diffrn_reflns.theta_min
_datatype: Real
_unit: degrees
comment: Minimum theta angle of the measured reflections.
subclass of: Real
alternative label: _diffrn_reflns_theta_min
alternative label: diffrn_reflns_theta_min

diffrn_reflns_transf_matrix.11
type: Class
_name: _diffrn_reflns_transf_matrix.11
_datatype: Real
_unit: none
comment: The set of data items which specify the elements of the matrix used to transform the reflection indices _diffrn_refln.hkl into _refln.hkl.
subclass of: Real
alternative label: _diffrn_reflns.transf_matrix[1][1]
alternative label: _diffrn_reflns_transf_matrix_11
alternative label: diffrn_reflns_transf_matrix_11

diffrn_reflns_transf_matrix.12
type: Class
_name: _diffrn_reflns_transf_matrix.12
_datatype: Real
_unit: none
comment: The set of data items which specify the elements of the matrix used to transform the reflection indices _diffrn_refln.hkl into _refln.hkl.
subclass of: Real
alternative label: _diffrn_reflns.transf_matrix[1][2]
alternative label: _diffrn_reflns_transf_matrix_12
alternative label: diffrn_reflns_transf_matrix_12

diffrn_reflns_transf_matrix.13
type: Class
_name: _diffrn_reflns_transf_matrix.13
_datatype: Real
_unit: none
comment: The set of data items which specify the elements of the matrix used to transform the reflection indices _diffrn_refln.hkl into _refln.hkl.
subclass of: Real
alternative label: _diffrn_reflns.transf_matrix[1][3]
alternative label: _diffrn_reflns_transf_matrix_13
alternative label: diffrn_reflns_transf_matrix_13

diffrn_reflns_transf_matrix.21
type: Class
_name: _diffrn_reflns_transf_matrix.21
_datatype: Real
_unit: none
comment: The set of data items which specify the elements of the matrix used to transform the reflection indices _diffrn_refln.hkl into _refln.hkl.
subclass of: Real
alternative label: _diffrn_reflns.transf_matrix[2][1]
alternative label: _diffrn_reflns_transf_matrix_21
alternative label: diffrn_reflns_transf_matrix_21

diffrn_reflns_transf_matrix.22
type: Class
_name: _diffrn_reflns_transf_matrix.22
_datatype: Real
_unit: none
comment: The set of data items which specify the elements of the matrix used to transform the reflection indices _diffrn_refln.hkl into _refln.hkl.
subclass of: Real
alternative label: _diffrn_reflns.transf_matrix[2][2]
alternative label: _diffrn_reflns_transf_matrix_22
alternative label: diffrn_reflns_transf_matrix_22

diffrn_reflns_transf_matrix.23
type: Class
_name: _diffrn_reflns_transf_matrix.23
_datatype: Real
_unit: none
comment: The set of data items which specify the elements of the matrix used to transform the reflection indices _diffrn_refln.hkl into _refln.hkl.
subclass of: Real
alternative label: _diffrn_reflns.transf_matrix[2][3]
alternative label: _diffrn_reflns_transf_matrix_23
alternative label: diffrn_reflns_transf_matrix_23

diffrn_reflns_transf_matrix.31
type: Class
_name: _diffrn_reflns_transf_matrix.31
_datatype: Real
_unit: none
comment: The set of data items which specify the elements of the matrix used to transform the reflection indices _diffrn_refln.hkl into _refln.hkl.
subclass of: Real
alternative label: _diffrn_reflns.transf_matrix[3][1]
alternative label: _diffrn_reflns_transf_matrix_31
alternative label: diffrn_reflns_transf_matrix_31

diffrn_reflns_transf_matrix.32
type: Class
_name: _diffrn_reflns_transf_matrix.32
_datatype: Real
_unit: none
comment: The set of data items which specify the elements of the matrix used to transform the reflection indices _diffrn_refln.hkl into _refln.hkl.
subclass of: Real
alternative label: _diffrn_reflns.transf_matrix[3][2]
alternative label: _diffrn_reflns_transf_matrix_32
alternative label: diffrn_reflns_transf_matrix_32

diffrn_reflns_transf_matrix.33
type: Class
_name: _diffrn_reflns_transf_matrix.33
_datatype: Real
_unit: none
comment: The set of data items which specify the elements of the matrix used to transform the reflection indices _diffrn_refln.hkl into _refln.hkl.
subclass of: Real
alternative label: _diffrn_reflns.transf_matrix[3][3]
alternative label: _diffrn_reflns_transf_matrix_33
alternative label: diffrn_reflns_transf_matrix_33

diffrn_reflns_transf_matrix.TIJ
type: Class
_dimension: [3,3]
_name: _diffrn_reflns_transf_matrix.TIJ
_datatype: Real
_unit: none
comment: 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|
subclass of: Shape3x3RealMatrix
alternative label: diffrn_reflns_transf_matrix_TIJ

diffrn_scale_group.I_net
type: Class
_name: _diffrn_scale_group.I_net
_datatype: Real
_unit: none
comment: Scale for a specific measurement group of reflections. Is multiplied with the net intensity to place all intensities on a common scale.
subclass of: Real
alternative label: _diffrn_scale_group_I_net
alternative label: diffrn_scale_group_I_net

diffrn_scale_group.code
type: Class
_name: _diffrn_scale_group.code
_datatype: Code
example: 1
example: 2
example: 3
example: A
example: B
example: c1
example: c2
example: c3
example: s1
comment: Code identifying a specific scale group of reflections (e.g. for multi-film or multi-crystal data). The code must match a _diffrn_refln.scale_group_code in the DIFFRN_REFLN list.
subclass of: Code
alternative label: _diffrn_scale_group_code
alternative label: diffrn_scale_group_code

diffrn_source.beamline
type: Class
_name: _diffrn_source.beamline
_datatype: Text
example: 1
example: 9
example: I
comment: The name of the beamline at the synchrotron or other large-scale experimental facility at which the experiment was conducted.
subclass of: Text
alternative label: diffrn_source_beamline

diffrn_source.current
type: Class
_name: _diffrn_source.current
_datatype: Real
_unit: milliamperes
comment: Generator current at which the radiation source device was operated.
subclass of: Real
alternative label: _diffrn_source_current
alternative label: diffrn_source_current

diffrn_source.description
type: Class
_name: _diffrn_source.description
_datatype: Text
comment: The general class of the source of radiation. This is deprecated. Use _diffrn_source.device and _diffrn_source.details.
subclass of: Text
alternative label: _diffrn_radiation_source
alternative label: _diffrn_source
alternative label: _diffrn_source.source
alternative label: diffrn_source_description

diffrn_source.details
type: Class
_name: _diffrn_source.details
_datatype: Text
comment: A description of special aspects of the source not covered by other datanames.
subclass of: Text
alternative label: _diffrn_source_details
alternative label: diffrn_source_details

diffrn_source.device
type: Class
_name: _diffrn_source.device
_datatype: Text
comment: Enumerated code for the device providing the source of radiation.
subclass of: Text
alternative label: diffrn_source_device

diffrn_source.facility
type: Class
_name: _diffrn_source.facility
_datatype: Text
example: D
example: L
example: S
example: a
example: c
example: d
example: e
example: g
example: h
example: i
example: m
example: n
example: o
example: r
example: t
example: u
comment: 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/)
subclass of: Text
alternative label: diffrn_source_facility

diffrn_source.make
type: Class
_name: _diffrn_source.make
_datatype: Text
example: -
example: 0
example: 1
example: 2
example: 5
example: 7
example: R
example: U
example: a
example: g
example: i
example: k
example: u
comment: Description of the make, model or name of the source device. Large scale facilities should use _diffrn_source.facility_name and _diffrn_source.beamline_name to identify the source of radiation.
subclass of: Text
alternative label: _diffrn_source.type
alternative label: _diffrn_source_make
alternative label: _diffrn_source_type
alternative label: diffrn_source_make

diffrn_source.power
type: Class
_name: _diffrn_source.power
_datatype: Real
_unit: kilowatts
comment: Generator power at which the radiation source device was operated.
subclass of: Real
alternative label: _diffrn_source_power
alternative label: diffrn_source_power

diffrn_source.size
type: Class
_name: _diffrn_source.size
_datatype: Text
example: 8mm x 0.4 mm fine-focus
example: broad focus
comment: Description of the collimated source beam as viewed from the sample.
subclass of: Text
alternative label: _diffrn_source_size
alternative label: diffrn_source_size

diffrn_source.take_off_angle
type: Class
_name: _diffrn_source.take_off_angle
_datatype: Real
_unit: degrees
comment: 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.
subclass of: Real
alternative label: _diffrn_source.take-off_angle
alternative label: _diffrn_source_take-off_angle
alternative label: diffrn_source_take_off_angle

diffrn_source.target
type: Class
_name: _diffrn_source.target
_datatype: Code
comment: Chemical element symbol for the radiation source target (usually the anode). This can be used also for spallation sources.
subclass of: Code
alternative label: _diffrn_source_target
alternative label: diffrn_source_target

diffrn_source.voltage
type: Class
_name: _diffrn_source.voltage
_datatype: Real
_unit: kilovolts
comment: Generator voltage at which the radiation source device was operated.
subclass of: Real
alternative label: _diffrn_source_voltage
alternative label: diffrn_source_voltage

diffrn.special_details
type: Class
_name: _diffrn.special_details
_datatype: Text
example: The results may not be entirely reliable as the measurement was made during a heat wave when the air-conditioning had failed.
comment: Special details of the diffraction measurement process. Should include information about source instability, crystal motion, degradation, etc.
subclass of: Text
alternative label: _diffrn.details
alternative label: _diffrn_special_details
alternative label: diffrn_special_details

diffrn_standard.decay_percent
type: Class
_name: _diffrn_standard.decay_percent
_datatype: Real
_unit: none
example: -1(1)
example: 0.0(2)
example: 0.5(1)
example: change in standards between 0.6% decay and 0.6% rise.
example: change in standards between 2% decay and 4% rise
example: represents a decay between 0.2% and 0.8%
comment: 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%.
subclass of: Real
alternative label: _diffrn_standards.decay_%
alternative label: _diffrn_standards_decay_%
alternative label: _diffrn_standards_decay_percent
alternative label: diffrn_standard_decay_percent

diffrn_standard.interval_count
type: Class
_name: _diffrn_standard.interval_count
_datatype: Integer
_unit: none
comment: Reflection count between the standard reflection measurements.
subclass of: Integer
alternative label: _diffrn_standards.interval_count
alternative label: _diffrn_standards_interval_count
alternative label: diffrn_standard_interval_count

diffrn_standard.interval_time
type: Class
_name: _diffrn_standard.interval_time
_datatype: Real
_unit: minutes
comment: Time between the standard reflection measurements.
subclass of: Real
alternative label: _diffrn_standards.interval_time
alternative label: _diffrn_standards_interval_time
alternative label: diffrn_standard_interval_time

diffrn_standard.number
type: Class
_name: _diffrn_standard.number
_datatype: Integer
_unit: none
comment: Number of unique standard reflections used in measurements.
subclass of: Integer
alternative label: _diffrn_standards.number
alternative label: _diffrn_standards_number
alternative label: diffrn_standard_number

diffrn_standard_refln.code
type: Class
_name: _diffrn_standard_refln.code
_datatype: Code
example: s1
comment: Code identifying a standard reflection used to monitor source intensity variations or crystal degradation or movement during data collection.
subclass of: Code
alternative label: _diffrn_standard_refln.diffrn_id
alternative label: _diffrn_standard_refln_code
alternative label: diffrn_standard_refln_code

diffrn_standard_refln.hkl
type: Class
_dimension: [3]
_name: _diffrn_standard_refln.hkl
_datatype: Integer
_unit: none
comment: Miller indices of a standard reflection.
subclass of: Shape3IntegerMatrix
alternative label: diffrn_standard_refln_hkl

diffrn_standard_refln.index_h
type: Class
_name: _diffrn_standard_refln.index_h
_datatype: Integer
_unit: none
comment: The index of a reciprocal space vector.
subclass of: Integer
alternative label: _diffrn_standard_refln_index_h
alternative label: diffrn_standard_refln_index_h

diffrn_standard_refln.index_k
type: Class
_name: _diffrn_standard_refln.index_k
_datatype: Integer
_unit: none
comment: The index of a reciprocal space vector.
subclass of: Integer
alternative label: _diffrn_standard_refln_index_k
alternative label: diffrn_standard_refln_index_k

diffrn_standard_refln.index_l
type: Class
_name: _diffrn_standard_refln.index_l
_datatype: Integer
_unit: none
comment: The index of a reciprocal space vector.
subclass of: Integer
alternative label: _diffrn_standard_refln_index_l
alternative label: diffrn_standard_refln_index_l

diffrn_standard.scale_su_average
type: Class
_name: _diffrn_standard.scale_su_average
_datatype: Real
_unit: none
comment: The average standard uncertainty of the individual standard scales applied to the intensity data.
subclass of: Real
alternative label: _diffrn_standards.scale_sigma
alternative label: _diffrn_standards.scale_u
alternative label: _diffrn_standards_scale_sigma
alternative label: _diffrn_standards_scale_u
alternative label: diffrn_standard_scale_su_average

diffrn.symmetry_description
type: Class
_name: _diffrn.symmetry_description
_datatype: Text
comment: Recorded diffraction point symmetry, systematic absences and possible space group(s) or superspace group(s) compatible with these.
subclass of: Text
alternative label: _diffrn_symmetry_description
alternative label: diffrn_symmetry_description

display_colour.RGB
type: Class
_dimension: [3]
_name: _display_colour.RGB
_datatype: Integer
_unit: none
comment: The red-green-blue intensities, bases 256, for each colour code.
subclass of: Restriction
  on property: hasSpatialDirectPart
  some values from: Integer
subclass of: List
alternative label: display_colour_RGB

display_colour.blue
type: Class
_name: _display_colour.blue
_datatype: Integer
_unit: none
comment: Integer value between 0 and 255 giving the intensity of a specific colour component (red, green or blue) for the RGB display colour code.
subclass of: Integer
alternative label: display_colour_blue

display_colour.green
type: Class
_name: _display_colour.green
_datatype: Integer
_unit: none
comment: Integer value between 0 and 255 giving the intensity of a specific colour component (red, green or blue) for the RGB display colour code.
subclass of: Integer
alternative label: display_colour_green

display_colour.hue
type: Class
_name: _display_colour.hue
_datatype: Code
comment: Colour hue as an enumerated code.
subclass of: Code
alternative label: display_colour_hue

display_colour.red
type: Class
_name: _display_colour.red
_datatype: Integer
_unit: none
comment: Integer value between 0 and 255 giving the intensity of a specific colour component (red, green or blue) for the RGB display colour code.
subclass of: Integer
alternative label: display_colour_red

exptl_absorpt.coefficient_mu
type: Class
_name: _exptl_absorpt.coefficient_mu
_datatype: Real
_unit: reciprocal_millimetres
comment: Absorption coefficient mu calculated from the atomic content of the cell, the density and the radiation wavelength.
subclass of: Real
alternative label: _exptl.absorpt_coefficient_mu
alternative label: _exptl_absorpt_coefficient_mu
alternative label: exptl_absorpt_coefficient_mu

exptl_absorpt.correction_T_max
type: Class
_name: _exptl_absorpt.correction_T_max
_datatype: Real
_unit: none
comment: 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)
subclass of: Real
alternative label: _exptl.absorpt_correction_T_max
alternative label: _exptl_absorpt_correction_T_max
alternative label: exptl_absorpt_correction_T_max

exptl_absorpt.correction_T_min
type: Class
_name: _exptl_absorpt.correction_T_min
_datatype: Real
_unit: none
comment: Maximum transmission factor for the crystal and radiation applied to the measured intensities, it includes the correction for absorption by the specimen mount and diffractometer as well as by the specimen itself. These values give the transmission (T) factor by which measured intensities have been REDUCED due to absorption. Sometimes referred to as absorption correction A ori 1/A* (see "Crystal Structure Analysis for Chemists and Biologists" by J.P. Glusker et al., Wiley)
subclass of: Real
alternative label: _exptl.absorpt_correction_T_min
alternative label: _exptl_absorpt_correction_T_min
alternative label: exptl_absorpt_correction_T_min

exptl_absorpt.correction_type
type: Class
_name: _exptl_absorpt.correction_type
_datatype: Text
comment: 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.
subclass of: Text
alternative label: _exptl.absorpt_correction_type
alternative label: _exptl_absorpt_correction_type
alternative label: exptl_absorpt_correction_type

exptl_absorpt.process_details
type: Class
_name: _exptl_absorpt.process_details
_datatype: Text
example: (North, Phillips & Mathews, 1968)
example: MolEN (Fair, 1990)
example: Tompa analytical
comment: Description of the absorption correction process applied to the measured intensities. A literature reference should be supplied for psi-scan or multi-scan techniques.
subclass of: Text
alternative label: _exptl.absorpt_process_details
alternative label: _exptl_absorpt_process_details
alternative label: exptl_absorpt_process_details

exptl_crystal.F_000
type: Class
_name: _exptl_crystal.F_000
_datatype: Real
comment: Number of electrons in the crystal unit cell contributing to F(000). It may contain dispersion contributions, and is calculated as F(000) = [ (sum f~r~)^2^ + (sum f~i~)^2^ ]^1/2^ f~r~ = real part of the scattering factors at theta = 0 f~i~ = imaginary part of the scattering factors at theta = 0 the sum is taken over each atom in the unit cell For X-rays, non-dispersive F(000) is a positive number and counts the effective number of electrons in the unit cell; for neutrons, non-dispersive F(000) (which may be negative) counts the total nuclear scattering power in the unit cell. See http://reference.iucr.org/dictionary/F(000)
subclass of: Real
alternative label: _exptl_crystal_F_000
alternative label: exptl_crystal_F_000

exptl_crystal_appearance.general
type: Class
_name: _exptl_crystal_appearance.general
_datatype: Text
comment: Appearance of the crystal as prescribed state codes. Note that 'dull' and 'clear' should no longer be used.
subclass of: Text
alternative label: _exptl_crystal.colour_lustre
alternative label: _exptl_crystal_colour_lustre
alternative label: exptl_crystal_appearance_general

exptl_crystal_appearance.hue
type: Class
_name: _exptl_crystal_appearance.hue
_datatype: Code
comment: Colour hue of the crystals as prescribed state codes.
subclass of: Code
alternative label: _exptl_crystal.colour_primary
alternative label: _exptl_crystal_colour_primary
alternative label: exptl_crystal_appearance_hue

exptl_crystal_appearance.intensity
type: Class
_name: _exptl_crystal_appearance.intensity
_datatype: Text
comment: Colour intensity of the crystal as prescribed state codes.
subclass of: Text
alternative label: _exptl_crystal.colour_modifier
alternative label: _exptl_crystal_colour_modifier
alternative label: exptl_crystal_appearance_intensity

exptl_crystal.colour
type: Class
_dimension: [3]
_name: _exptl_crystal.colour
_datatype: Code
example: [translucent, pale, green]
comment: Colour description of a crystal as a list of the allowed exptl_crystal_appearance states for general, intensity and hue.
subclass of: Restriction
  on property: hasSpatialDirectPart
  some values from: Code
subclass of: List
alternative label: _exptl_crystal_colour
alternative label: exptl_crystal_colour

exptl_crystal.density_diffrn
type: Class
_name: _exptl_crystal.density_diffrn
_datatype: Real
_unit: megagrams_per_metre_cubed
comment: Crystal density calculated from crystal unit cell and atomic content.
subclass of: Real
alternative label: _exptl_crystal_density_diffrn
alternative label: exptl_crystal_density_diffrn

exptl_crystal.density_meas
type: Class
_name: _exptl_crystal.density_meas
_datatype: Real
_unit: megagrams_per_metre_cubed
comment: Crystal density measured using standard chemical and physical methods.
subclass of: Real
alternative label: _exptl_crystal_density_meas
alternative label: exptl_crystal_density_meas

exptl_crystal.density_meas_gt
type: Class
_name: _exptl_crystal.density_meas_gt
_datatype: Real
_unit: megagrams_per_metre_cubed
comment: 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.
subclass of: Real
alternative label: _exptl_crystal_density_meas_gt
alternative label: exptl_crystal_density_meas_gt

exptl_crystal.density_meas_lt
type: Class
_name: _exptl_crystal.density_meas_lt
_datatype: Real
_unit: megagrams_per_metre_cubed
comment: 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.
subclass of: Real
alternative label: _exptl_crystal_density_meas_lt
alternative label: exptl_crystal_density_meas_lt

exptl_crystal.density_meas_su
type: Class
_name: _exptl_crystal.density_meas_su
_datatype: Real
_unit: megagrams_per_metre_cubed
comment: Standard uncertainty of the crystal density measured using standard chemical and physical methods.
subclass of: Real
alternative label: _exptl_crystal.density_meas_esd
alternative label: _exptl_crystal_density_meas_su
alternative label: exptl_crystal_density_meas_su

exptl_crystal.density_meas_temp
type: Class
_name: _exptl_crystal.density_meas_temp
_datatype: Real
_unit: kelvins
comment: Temperature at which _exptl_crystal.density_meas was determined.
subclass of: Real
alternative label: _exptl_crystal_density_meas_temp
alternative label: exptl_crystal_density_meas_temp

exptl_crystal.density_meas_temp_gt
type: Class
_name: _exptl_crystal.density_meas_temp_gt
_datatype: Real
_unit: kelvins
comment: 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.
subclass of: Real
alternative label: _exptl_crystal_density_meas_temp_gt
alternative label: exptl_crystal_density_meas_temp_gt

exptl_crystal.density_meas_temp_lt
type: Class
_name: _exptl_crystal.density_meas_temp_lt
_datatype: Real
_unit: kelvins
comment: 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.
subclass of: Real
alternative label: _exptl_crystal_density_meas_temp_lt
alternative label: exptl_crystal_density_meas_temp_lt

exptl_crystal.density_meas_temp_su
type: Class
_name: _exptl_crystal.density_meas_temp_su
_datatype: Real
_unit: kelvins
comment: Standard uncertainty of the temperature at which _exptl_crystal.density_meas was determined.
subclass of: Real
alternative label: _exptl_crystal.density_meas_temp_esd
alternative label: _exptl_crystal_density_meas_temp_su
alternative label: exptl_crystal_density_meas_temp_su

exptl_crystal.density_method
type: Class
_name: _exptl_crystal.density_method
_datatype: Text
example: flotation in aqueous KI
comment: Description of method used to measure _exptl_crystal.density_meas.
subclass of: Text
alternative label: _exptl_crystal_density_method
alternative label: exptl_crystal_density_method

exptl_crystal.description
type: Class
_name: _exptl_crystal.description
_datatype: Text
comment: Description of the quality and habit of the crystal. The crystal dimensions should be provided using the exptl_crystal.size_* datanames.
subclass of: Text
alternative label: _exptl_crystal_description
alternative label: exptl_crystal_description

exptl_crystal_face.diffr_chi
type: Class
_name: _exptl_crystal_face.diffr_chi
_datatype: Real
_unit: degrees
comment: Diffractometer angle setting when the perpendicular to the specified crystal face is aligned along a specified direction (e.g. the bisector of the incident and reflected beams in an optical goniometer.
subclass of: Real
alternative label: _exptl_crystal_face_diffr_chi
alternative label: exptl_crystal_face_diffr_chi

exptl_crystal_face.diffr_kappa
type: Class
_name: _exptl_crystal_face.diffr_kappa
_datatype: Real
_unit: degrees
comment: Diffractometer angle setting when the perpendicular to the specified crystal face is aligned along a specified direction (e.g. the bisector of the incident and reflected beams in an optical goniometer.
subclass of: Real
alternative label: _exptl_crystal_face_diffr_kappa
alternative label: exptl_crystal_face_diffr_kappa

exptl_crystal_face.diffr_phi
type: Class
_name: _exptl_crystal_face.diffr_phi
_datatype: Real
_unit: degrees
comment: Diffractometer angle setting when the perpendicular to the specified crystal face is aligned along a specified direction (e.g. the bisector of the incident and reflected beams in an optical goniometer.
subclass of: Real
alternative label: _exptl_crystal_face_diffr_phi
alternative label: exptl_crystal_face_diffr_phi

exptl_crystal_face.diffr_psi
type: Class
_name: _exptl_crystal_face.diffr_psi
_datatype: Real
_unit: degrees
comment: Diffractometer angle setting when the perpendicular to the specified crystal face is aligned along a specified direction (e.g. the bisector of the incident and reflected beams in an optical goniometer.
subclass of: Real
alternative label: _exptl_crystal_face_diffr_psi
alternative label: exptl_crystal_face_diffr_psi

exptl_crystal_face.hkl
type: Class
_dimension: [3]
_name: _exptl_crystal_face.hkl
_datatype: Integer
_unit: none
comment: Miller indices of the crystal face.
subclass of: Shape3IntegerMatrix
alternative label: exptl_crystal_face_hkl

exptl_crystal_face.index_h
type: Class
_name: _exptl_crystal_face.index_h
_datatype: Integer
_unit: none
comment: The index of a reciprocal space vector.
subclass of: Integer
alternative label: _exptl_crystal_face_index_h
alternative label: exptl_crystal_face_index_h

exptl_crystal_face.index_k
type: Class
_name: _exptl_crystal_face.index_k
_datatype: Integer
_unit: none
comment: The index of a reciprocal space vector.
subclass of: Integer
alternative label: _exptl_crystal_face_index_k
alternative label: exptl_crystal_face_index_k

exptl_crystal_face.index_l
type: Class
_name: _exptl_crystal_face.index_l
_datatype: Integer
_unit: none
comment: The index of a reciprocal space vector.
subclass of: Integer
alternative label: _exptl_crystal_face_index_l
alternative label: exptl_crystal_face_index_l

exptl_crystal_face.perp_dist
type: Class
_name: _exptl_crystal_face.perp_dist
_datatype: Real
_unit: millimetres
comment: Perpendicular distance of face to the centre of rotation of the crystal.
subclass of: Real
alternative label: _exptl_crystal_face_perp_dist
alternative label: exptl_crystal_face_perp_dist

exptl_crystal.id
type: Class
_name: _exptl_crystal.id
_datatype: Code
comment: Code identifying a crystal.
subclass of: Code
alternative label: _exptl_crystal_id
alternative label: exptl_crystal_id

exptl_crystal.preparation
type: Class
_name: _exptl_crystal.preparation
_datatype: Text
example: mounted in an argon-filled quartz capillary
comment: Details of crystal growth and preparation of the crystals (e.g. mounting) prior to the intensity measurements.
subclass of: Text
alternative label: _exptl_crystal_preparation
alternative label: exptl_crystal_preparation

exptl_crystal.pressure_history
type: Class
_name: _exptl_crystal.pressure_history
_datatype: Text
comment: Details concerning the pressure history of the crystals.
subclass of: Text
alternative label: _exptl_crystal_pressure_history
alternative label: exptl_crystal_pressure_history

exptl_crystal.recrystallization_method
type: Class
_name: _exptl_crystal.recrystallization_method
_datatype: Text
comment: 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.
subclass of: Text
alternative label: _exptl_crystal_recrystallization_method
alternative label: exptl_crystal_recrystallization_method

exptl_crystal.size_length
type: Class
_name: _exptl_crystal.size_length
_datatype: Real
_unit: millimetres
comment: The length of needle/cylindrical crystals.
subclass of: Real
alternative label: _exptl_crystal_size_length
alternative label: exptl_crystal_size_length

exptl_crystal.size_max
type: Class
_name: _exptl_crystal.size_max
_datatype: Real
_unit: millimetres
comment: The maximum dimension of a crystal.
subclass of: Real
alternative label: _exptl_crystal_size_max
alternative label: exptl_crystal_size_max

exptl_crystal.size_mid
type: Class
_name: _exptl_crystal.size_mid
_datatype: Real
_unit: millimetres
comment: The median dimension of a crystal.
subclass of: Real
alternative label: _exptl_crystal_size_mid
alternative label: exptl_crystal_size_mid

exptl_crystal.size_min
type: Class
_name: _exptl_crystal.size_min
_datatype: Real
_unit: millimetres
comment: The minimum dimension of a crystal.
subclass of: Real
alternative label: _exptl_crystal_size_min
alternative label: exptl_crystal_size_min

exptl_crystal.size_rad
type: Class
_name: _exptl_crystal.size_rad
_datatype: Real
_unit: millimetres
comment: The radius of a spherical or cylindrical crystal.
subclass of: Real
alternative label: _exptl_crystal_size_rad
alternative label: exptl_crystal_size_rad

exptl_crystal.thermal_history
type: Class
_name: _exptl_crystal.thermal_history
_datatype: Text
comment: Details concerning the thermal history of the crystals.
subclass of: Text
alternative label: _exptl_crystal_thermal_history
alternative label: exptl_crystal_thermal_history

exptl.crystals_number
type: Class
_name: _exptl.crystals_number
_datatype: Integer
_unit: none
comment: Total number of crystals used in the measurement of intensities.
subclass of: Integer
alternative label: _exptl_crystals_number
alternative label: exptl_crystals_number

exptl.method
type: Class
_name: _exptl.method
_datatype: Text
example: fiber electron diffraction
example: fiber neutron diffraction
example: fiber x-ray diffraction
example: other
example: single-crystal electron diffraction
example: single-crystal joint x-ray and electron diffraction
example: single-crystal joint x-ray and neutron diffraction
example: single-crystal neutron diffraction
example: single-crystal x-ray diffraction
example: solid-state nmr
example: solution nmr
example: theoretical model
comment: The method used in the experiment.
subclass of: Text
alternative label: exptl_method

exptl.method_details
type: Class
_name: _exptl.method_details
_datatype: Text
example: 29 structures
example: minimized average structure
comment: A description of special aspects of the experimental method.
subclass of: Text
alternative label: exptl_method_details

exptl.special_details
type: Class
_name: _exptl.special_details
_datatype: Text
comment: Details of the experiment prior to intensity measurement. See also _exptl_crystal.preparation
subclass of: Text
alternative label: _exptl.details
alternative label: _exptl_special_details
alternative label: exptl_special_details

exptl.transmission_factor_max
type: Class
_name: _exptl.transmission_factor_max
_datatype: Real
_unit: none
comment: 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.
subclass of: Real
alternative label: _exptl_transmission_factor_max
alternative label: exptl_transmission_factor_max

exptl.transmission_factor_min
type: Class
_name: _exptl.transmission_factor_min
_datatype: Real
_unit: none
comment: 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.
subclass of: Real
alternative label: _exptl_transmission_factor_min
alternative label: exptl_transmission_factor_min

function.AtomType
type: Class
_name: _function.AtomType
_datatype: Code
comment: The function r = AtomType( s ) returns an atom type symbol (element name) from the atom site label.
subclass of: Code
alternative label: function_AtomType

function.Closest
type: Class
_dimension: [3]
_name: _function.Closest
_datatype: Real
_unit: none
comment: 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.
subclass of: Shape3RealMatrix
alternative label: function_Closest

function.SeitzFromJones
type: Class
_dimension: [4,4]
_name: _function.SeitzFromJones
_datatype: Real
_unit: none
comment: 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.
subclass of: Shape4x4RealMatrix
alternative label: function_SeitzFromJones

function.SymEquiv
type: Class
_dimension: [3]
_name: _function.SymEquiv
_datatype: Real
_unit: none
comment: 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.
subclass of: Shape3RealMatrix
alternative label: function_SymEquiv

function.SymKey
type: Class
_name: _function.SymKey
_datatype: Integer
_unit: none
comment: The function m = SymKey( s ) returns an integer index to the Seitz matrices from the character string of the form 'n_pqr'.
subclass of: Integer
alternative label: function_SymKey

function.SymLat
type: Class
_dimension: [3]
_name: _function.SymLat
_datatype: Integer
_unit: none
comment: 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.
subclass of: Shape3IntegerMatrix
alternative label: function_SymLat

function.Symop
type: Class
_name: _function.Symop
_datatype: Symop
comment: 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].
subclass of: Symop
alternative label: function_Symop

geom_angle.atom_site_label_1
type: Class
_name: _geom_angle.atom_site_label_1
_datatype: Code
comment: This label is a unique identifier for a particular site in the asymmetric unit of the crystal unit cell.
subclass of: Code
alternative label: _geom_angle.atom_site_id_1
alternative label: _geom_angle_atom_site_label_1
alternative label: geom_angle_atom_site_label_1

geom_angle.atom_site_label_2
type: Class
_name: _geom_angle.atom_site_label_2
_datatype: Code
comment: The unique identifier for the vertex atom of the angle.
subclass of: Code
alternative label: _geom_angle.atom_site_id_2
alternative label: _geom_angle_atom_site_label_2
alternative label: geom_angle_atom_site_label_2

geom_angle.atom_site_label_3
type: Class
_name: _geom_angle.atom_site_label_3
_datatype: Code
comment: This label is a unique identifier for a particular site in the asymmetric unit of the crystal unit cell.
subclass of: Code
alternative label: _geom_angle.atom_site_id_3
alternative label: _geom_angle_atom_site_label_3
alternative label: geom_angle_atom_site_label_3

geom_angle.distances
type: Class
_dimension: [2]
_name: _geom_angle.distances
_datatype: Real
_unit: angstroms
comment: The pair of distances between sites 1 - 2 and 2 - 3.
subclass of: Restriction
  on property: hasSpatialDirectPart
  some values from: Real
subclass of: List
alternative label: geom_angle_distances

geom_angle.id
type: Class
_name: _geom_angle.id
_datatype: Text
comment: An arbitrary, unique identifier for the angle formed by the three atoms.
subclass of: Text
alternative label: _geom_angle.id
alternative label: geom_angle_id

geom_angle.publ_flag
type: Class
_name: _geom_angle.publ_flag
_datatype: Text
comment: Code signals if the angle is referred to in a publication or should be placed in a table of significant angles.
subclass of: Text
alternative label: _geom_angle_publ_flag
alternative label: geom_angle_publ_flag

geom_angle.site_symmetry_1
type: Class
_name: _geom_angle.site_symmetry_1
_datatype: Symop
example: .
example: 4
example: 4th symmetry operation applied
example: 7_645
example: 7th symm. posn.; +a on x; -b on y
example: no symmetry or translation to site
comment: The set of data items which specify the symmetry operation codes which must be applied to the atom sites involved in the geometry angle. The symmetry code of each atom site as the symmetry-equivalent position number 'n' and the cell translation number 'pqr'. These numbers are combined to form the code 'n pqr' or n_pqr. The character string n_pqr is composed as follows: n refers to the symmetry operation that is applied to the coordinates stored in _atom_site.fract_xyz. It must match a number given in _symmetry_equiv.pos_site_id. p, q and r refer to the translations that are subsequently applied to the symmetry transformed coordinates to generate the atom used in calculating the angle. These translations (x,y,z) are related to (p,q,r) by the relations p = 5 + x q = 5 + y r = 5 + z
subclass of: Symop
alternative label: _geom_angle_site_symmetry_1
alternative label: geom_angle_site_symmetry_1

geom_angle.site_symmetry_2
type: Class
_name: _geom_angle.site_symmetry_2
_datatype: Symop
example: .
example: 4
example: 4th symmetry operation applied
example: 7_645
example: 7th symm. posn.; +a on x; -b on y
example: no symmetry or translation to site
comment: The set of data items which specify the symmetry operation codes which must be applied to the atom sites involved in the geometry angle. The symmetry code of each atom site as the symmetry-equivalent position number 'n' and the cell translation number 'pqr'. These numbers are combined to form the code 'n pqr' or n_pqr. The character string n_pqr is composed as follows: n refers to the symmetry operation that is applied to the coordinates stored in _atom_site.fract_xyz. It must match a number given in _symmetry_equiv.pos_site_id. p, q and r refer to the translations that are subsequently applied to the symmetry transformed coordinates to generate the atom used in calculating the angle. These translations (x,y,z) are related to (p,q,r) by the relations p = 5 + x q = 5 + y r = 5 + z
subclass of: Symop
alternative label: _geom_angle_site_symmetry_2
alternative label: geom_angle_site_symmetry_2

geom_angle.site_symmetry_3
type: Class
_name: _geom_angle.site_symmetry_3
_datatype: Symop
example: .
example: 4
example: 4th symmetry operation applied
example: 7_645
example: 7th symm. posn.; +a on x; -b on y
example: no symmetry or translation to site
comment: The set of data items which specify the symmetry operation codes which must be applied to the atom sites involved in the geometry angle. The symmetry code of each atom site as the symmetry-equivalent position number 'n' and the cell translation number 'pqr'. These numbers are combined to form the code 'n pqr' or n_pqr. The character string n_pqr is composed as follows: n refers to the symmetry operation that is applied to the coordinates stored in _atom_site.fract_xyz. It must match a number given in _symmetry_equiv.pos_site_id. p, q and r refer to the translations that are subsequently applied to the symmetry transformed coordinates to generate the atom used in calculating the angle. These translations (x,y,z) are related to (p,q,r) by the relations p = 5 + x q = 5 + y r = 5 + z
subclass of: Symop
alternative label: _geom_angle_site_symmetry_3
alternative label: geom_angle_site_symmetry_3

geom_angle.value
type: Class
_name: _geom_angle.value
_datatype: Real
_unit: degrees
comment: 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.
subclass of: Real
alternative label: _geom_angle
alternative label: geom_angle_value

geom_angle.value_su
type: Class
_name: _geom_angle.value_su
_datatype: Real
_unit: degrees
comment: Standard uncertainty of the angle defined by the sites identified by _geom_angle.id.
subclass of: Real
alternative label: _geom_angle.value_esd
alternative label: _geom_angle_su
alternative label: geom_angle_value_su

geom_bond.atom_site_label_1
type: Class
_name: _geom_bond.atom_site_label_1
_datatype: Code
comment: This label is a unique identifier for a particular site in the asymmetric unit of the crystal unit cell.
subclass of: Code
alternative label: _geom_bond.atom_site_id_1
alternative label: _geom_bond_atom_site_label_1
alternative label: geom_bond_atom_site_label_1

geom_bond.atom_site_label_2
type: Class
_name: _geom_bond.atom_site_label_2
_datatype: Code
comment: This label is a unique identifier for a particular site in the asymmetric unit of the crystal unit cell.
subclass of: Code
alternative label: _geom_bond.atom_site_id_2
alternative label: _geom_bond_atom_site_label_2
alternative label: geom_bond_atom_site_label_2

geom_bond.distance
type: Class
_name: _geom_bond.distance
_datatype: Real
_unit: angstroms
comment: Intramolecular bond distance between the sites identified by _geom_bond.id
subclass of: Real
alternative label: _geom_bond.dist
alternative label: _geom_bond_distance
alternative label: geom_bond_distance

geom.bond_distance_incr
type: Class
_name: _geom.bond_distance_incr
_datatype: Real
_unit: angstroms
comment: Increment added to the bond radii for the atomic species to specify the maximum permitted "bonded" distance between two atom sites.
subclass of: Real
alternative label: geom_bond_distance_incr

geom.bond_distance_min
type: Class
_name: _geom.bond_distance_min
_datatype: Real
_unit: angstroms
comment: Minimum permitted "bonded" distance between two atom sites.
subclass of: Real
alternative label: geom_bond_distance_min

geom_bond.distance_su
type: Class
_name: _geom_bond.distance_su
_datatype: Real
_unit: angstroms
comment: Standard uncertainty of the intramolecular bond distance between the sites identified by _geom_bond.id.
subclass of: Real
alternative label: _geom_bond.dist_esd
alternative label: _geom_bond_distance_su
alternative label: geom_bond_distance_su

geom_bond.id
type: Class
_name: _geom_bond.id
_datatype: Text
comment: Unique identifier for the bond.
subclass of: Text
alternative label: _geom_bond.id
alternative label: geom_bond_id

geom_bond.multiplicity
type: Class
_name: _geom_bond.multiplicity
_datatype: Integer
_unit: none
comment: 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.
subclass of: Integer
alternative label: _geom_bond_multiplicity
alternative label: geom_bond_multiplicity

geom_bond.publ_flag
type: Class
_name: _geom_bond.publ_flag
_datatype: Text
comment: This code signals whether the angle is referred to in a publication or should be placed in a table of significant angles.
subclass of: Text
alternative label: _geom_bond_publ_flag
alternative label: geom_bond_publ_flag

geom_bond.site_symmetry_1
type: Class
_name: _geom_bond.site_symmetry_1
_datatype: Symop
example: .
example: 4
example: 4th symmetry operation applied
example: 7_645
example: 7th symm. posn.; +a on x; -b on y
example: no symmetry or translation to site
comment: The set of data items which specify the symmetry operation codes which must be applied to the atom sites involved in the geometry angle. The symmetry code of each atom site as the symmetry-equivalent position number 'n' and the cell translation number 'pqr'. These numbers are combined to form the code 'n pqr' or n_pqr. The character string n_pqr is composed as follows: n refers to the symmetry operation that is applied to the coordinates stored in _atom_site.fract_xyz. It must match a number given in _symmetry_equiv.pos_site_id. p, q and r refer to the translations that are subsequently applied to the symmetry transformed coordinates to generate the atom used in calculating the angle. These translations (x,y,z) are related to (p,q,r) by the relations p = 5 + x q = 5 + y r = 5 + z
subclass of: Symop
alternative label: _geom_bond_site_symmetry_1
alternative label: geom_bond_site_symmetry_1

geom_bond.site_symmetry_2
type: Class
_name: _geom_bond.site_symmetry_2
_datatype: Symop
example: .
example: 4
example: 4th symmetry operation applied
example: 7_645
example: 7th symm. posn.; +a on x; -b on y
example: no symmetry or translation to site
comment: The set of data items which specify the symmetry operation codes which must be applied to the atom sites involved in the geometry angle. The symmetry code of each atom site as the symmetry-equivalent position number 'n' and the cell translation number 'pqr'. These numbers are combined to form the code 'n pqr' or n_pqr. The character string n_pqr is composed as follows: n refers to the symmetry operation that is applied to the coordinates stored in _atom_site.fract_xyz. It must match a number given in _symmetry_equiv.pos_site_id. p, q and r refer to the translations that are subsequently applied to the symmetry transformed coordinates to generate the atom used in calculating the angle. These translations (x,y,z) are related to (p,q,r) by the relations p = 5 + x q = 5 + y r = 5 + z
subclass of: Symop
alternative label: _geom_bond_site_symmetry_2
alternative label: geom_bond_site_symmetry_2

geom_bond.valence
type: Class
_name: _geom_bond.valence
_datatype: Real
_unit: electrons
comment: Bond valence calculated from the bond distance.
subclass of: Real
alternative label: _geom_bond_valence
alternative label: geom_bond_valence

geom_contact.atom_site_label_1
type: Class
_name: _geom_contact.atom_site_label_1
_datatype: Code
comment: This label is a unique identifier for a particular site in the asymmetric unit of the crystal unit cell.
subclass of: Code
alternative label: _geom_contact.atom_site_id_1
alternative label: _geom_contact_atom_site_label_1
alternative label: geom_contact_atom_site_label_1

geom_contact.atom_site_label_2
type: Class
_name: _geom_contact.atom_site_label_2
_datatype: Code
comment: This label is a unique identifier for a particular site in the asymmetric unit of the crystal unit cell.
subclass of: Code
alternative label: _geom_contact.atom_site_id_2
alternative label: _geom_contact_atom_site_label_2
alternative label: geom_contact_atom_site_label_2

geom_contact.distance
type: Class
_name: _geom_contact.distance
_datatype: Real
_unit: angstroms
comment: Intermolecular distance between the atomic sites identified by _geom_contact.id
subclass of: Real
alternative label: _geom_contact.dist
alternative label: _geom_contact_distance
alternative label: geom_contact_distance

geom.contact_distance_incr
type: Class
_name: _geom.contact_distance_incr
_datatype: Real
_unit: angstroms
comment: Increment added to the bond radii for the atomic species to specify the maximum permitted "contact" distance between two "non-bonded" atom sites.
subclass of: Real
alternative label: geom_contact_distance_incr

geom.contact_distance_min
type: Class
_name: _geom.contact_distance_min
_datatype: Real
_unit: angstroms
comment: Minimum permitted "contact" distance between two "non-bonded" atom sites.
subclass of: Real
alternative label: geom_contact_distance_min

geom_contact.distance_su
type: Class
_name: _geom_contact.distance_su
_datatype: Real
_unit: angstroms
comment: Standard uncertainty of the intermolecular distance between the atomic sites identified by _geom_contact.id.
subclass of: Real
alternative label: _geom_contact.dist_esd
alternative label: _geom_contact_distance_su
alternative label: geom_contact_distance_su

geom_contact.id
type: Class
_name: _geom_contact.id
_datatype: Text
comment: An identifier for the contact that is unique within the loop.
subclass of: Text
alternative label: _geom_contact.id
alternative label: geom_contact_id

geom_contact.publ_flag
type: Class
_name: _geom_contact.publ_flag
_datatype: Text
comment: This code signals whether the contact distance is referred to in a publication or should be placed in a list of significant contact distances.
subclass of: Text
alternative label: _geom_contact_publ_flag
alternative label: geom_contact_publ_flag

geom_contact.site_symmetry_1
type: Class
_name: _geom_contact.site_symmetry_1
_datatype: Symop
example: .
example: 4
example: 4th symmetry operation applied
example: 7_645
example: 7th symm. posn.; +a on x; -b on y
example: no symmetry or translation to site
comment: The set of data items which specify the symmetry operation codes which must be applied to the atom sites involved in the geometry angle. The symmetry code of each atom site as the symmetry-equivalent position number 'n' and the cell translation number 'pqr'. These numbers are combined to form the code 'n pqr' or n_pqr. The character string n_pqr is composed as follows: n refers to the symmetry operation that is applied to the coordinates stored in _atom_site.fract_xyz. It must match a number given in _symmetry_equiv.pos_site_id. p, q and r refer to the translations that are subsequently applied to the symmetry transformed coordinates to generate the atom used in calculating the angle. These translations (x,y,z) are related to (p,q,r) by the relations p = 5 + x q = 5 + y r = 5 + z
subclass of: Symop
alternative label: _geom_contact_site_symmetry_1
alternative label: geom_contact_site_symmetry_1

geom_contact.site_symmetry_2
type: Class
_name: _geom_contact.site_symmetry_2
_datatype: Symop
example: .
example: 4
example: 4th symmetry operation applied
example: 7_645
example: 7th symm. posn.; +a on x; -b on y
example: no symmetry or translation to site
comment: The set of data items which specify the symmetry operation codes which must be applied to the atom sites involved in the geometry angle. The symmetry code of each atom site as the symmetry-equivalent position number 'n' and the cell translation number 'pqr'. These numbers are combined to form the code 'n pqr' or n_pqr. The character string n_pqr is composed as follows: n refers to the symmetry operation that is applied to the coordinates stored in _atom_site.fract_xyz. It must match a number given in _symmetry_equiv.pos_site_id. p, q and r refer to the translations that are subsequently applied to the symmetry transformed coordinates to generate the atom used in calculating the angle. These translations (x,y,z) are related to (p,q,r) by the relations p = 5 + x q = 5 + y r = 5 + z
subclass of: Symop
alternative label: _geom_contact_site_symmetry_2
alternative label: geom_contact_site_symmetry_2

geom_hbond.angle_DHA
type: Class
_name: _geom_hbond.angle_DHA
_datatype: Real
_unit: degrees
comment: Angle subtended by the sites identified by _geom_hbond.id. The hydrogen at site H is at the apex of the angle.
subclass of: Real
alternative label: _geom_hbond_angle_DHA
alternative label: geom_hbond_angle_DHA

geom_hbond.angle_DHA_su
type: Class
_name: _geom_hbond.angle_DHA_su
_datatype: Real
_unit: degrees
comment: Standard uncertainty of the angle subtended by the sites identified by _geom_hbond.id. The hydrogen at site H is at the apex of the angle.
subclass of: Real
alternative label: _geom_hbond.angle_DHA_esd
alternative label: _geom_hbond_angle_DHA_su
alternative label: geom_hbond_angle_DHA_su

geom_hbond.atom_site_label_A
type: Class
_name: _geom_hbond.atom_site_label_A
_datatype: Code
comment: This label is a unique identifier for a particular site in the asymmetric unit of the crystal unit cell.
subclass of: Code
alternative label: _geom_hbond.atom_site_id_A
alternative label: _geom_hbond_atom_site_label_A
alternative label: geom_hbond_atom_site_label_A

geom_hbond.atom_site_label_D
type: Class
_name: _geom_hbond.atom_site_label_D
_datatype: Code
comment: This label is a unique identifier for a particular site in the asymmetric unit of the crystal unit cell.
subclass of: Code
alternative label: _geom_hbond.atom_site_id_D
alternative label: _geom_hbond_atom_site_label_D
alternative label: geom_hbond_atom_site_label_D

geom_hbond.atom_site_label_H
type: Class
_name: _geom_hbond.atom_site_label_H
_datatype: Code
comment: This label is a unique identifier for a particular site in the asymmetric unit of the crystal unit cell.
subclass of: Code
alternative label: _geom_hbond.atom_site_id_H
alternative label: _geom_hbond_atom_site_label_H
alternative label: geom_hbond_atom_site_label_H

geom_hbond.distance_DA
type: Class
_name: _geom_hbond.distance_DA
_datatype: Real
_unit: angstroms
comment: The set of data items which specify the distance between the three atom sites identified by _geom_hbond.id.
subclass of: Real
alternative label: _geom_hbond.dist_DA
alternative label: _geom_hbond_distance_DA
alternative label: geom_hbond_distance_DA

geom_hbond.distance_DA_su
type: Class
_name: _geom_hbond.distance_DA_su
_datatype: Real
_unit: angstroms
comment: Standard uncertainty of the set of data items which specify the distance between the three atom sites identified by _geom_hbond.id.
subclass of: Real
alternative label: _geom_hbond.dist_DA_esd
alternative label: _geom_hbond_distance_DA_su
alternative label: geom_hbond_distance_DA_su

geom_hbond.distance_DH
type: Class
_name: _geom_hbond.distance_DH
_datatype: Real
_unit: angstroms
comment: The set of data items which specify the distance between the three atom sites identified by _geom_hbond.id.
subclass of: Real
alternative label: _geom_hbond.dist_DH
alternative label: _geom_hbond_distance_DH
alternative label: geom_hbond_distance_DH

geom_hbond.distance_DH_su
type: Class
_name: _geom_hbond.distance_DH_su
_datatype: Real
_unit: angstroms
comment: Standard uncertainty of the set of data items which specify the distance between the three atom sites identified by _geom_hbond.id.
subclass of: Real
alternative label: _geom_hbond.dist_DH_esd
alternative label: _geom_hbond_distance_DH_su
alternative label: geom_hbond_distance_DH_su

geom_hbond.distance_HA
type: Class
_name: _geom_hbond.distance_HA
_datatype: Real
_unit: angstroms
comment: The set of data items which specify the distance between the three atom sites identified by _geom_hbond.id.
subclass of: Real
alternative label: _geom_hbond.dist_HA
alternative label: _geom_hbond_distance_HA
alternative label: geom_hbond_distance_HA

geom_hbond.distance_HA_su
type: Class
_name: _geom_hbond.distance_HA_su
_datatype: Real
_unit: angstroms
comment: Standard uncertainty of the set of data items which specify the distance between the three atom sites identified by _geom_hbond.id.
subclass of: Real
alternative label: _geom_hbond.dist_HA_esd
alternative label: _geom_hbond_distance_HA_su
alternative label: geom_hbond_distance_HA_su

geom_hbond.id
type: Class
_name: _geom_hbond.id
_datatype: Text
comment: An identifier for the hydrogen bond that is unique within the loop.
subclass of: Text
alternative label: _geom_hbond.id
alternative label: geom_hbond_id

geom_hbond.publ_flag
type: Class
_name: _geom_hbond.publ_flag
_datatype: Text
comment: 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.
subclass of: Text
alternative label: _geom_hbond_publ_flag
alternative label: geom_hbond_publ_flag

geom_hbond.site_symmetry_A
type: Class
_name: _geom_hbond.site_symmetry_A
_datatype: Symop
example: .
example: 4
example: 4th symmetry operation applied
example: 7_645
example: 7th symm. posn.; +a on x; -b on y
example: no symmetry or translation to site
comment: The set of data items which specify the symmetry operation codes which must be applied to the atom sites involved in the geometry angle. The symmetry code of each atom site as the symmetry-equivalent position number 'n' and the cell translation number 'pqr'. These numbers are combined to form the code 'n pqr' or n_pqr. The character string n_pqr is composed as follows: n refers to the symmetry operation that is applied to the coordinates stored in _atom_site.fract_xyz. It must match a number given in _symmetry_equiv.pos_site_id. p, q and r refer to the translations that are subsequently applied to the symmetry transformed coordinates to generate the atom used in calculating the angle. These translations (x,y,z) are related to (p,q,r) by the relations p = 5 + x q = 5 + y r = 5 + z
subclass of: Symop
alternative label: _geom_hbond_site_symmetry_A
alternative label: geom_hbond_site_symmetry_A

geom_hbond.site_symmetry_D
type: Class
_name: _geom_hbond.site_symmetry_D
_datatype: Symop
example: .
example: 4
example: 4th symmetry operation applied
example: 7_645
example: 7th symm. posn.; +a on x; -b on y
example: no symmetry or translation to site
comment: The set of data items which specify the symmetry operation codes which must be applied to the atom sites involved in the geometry angle. The symmetry code of each atom site as the symmetry-equivalent position number 'n' and the cell translation number 'pqr'. These numbers are combined to form the code 'n pqr' or n_pqr. The character string n_pqr is composed as follows: n refers to the symmetry operation that is applied to the coordinates stored in _atom_site.fract_xyz. It must match a number given in _symmetry_equiv.pos_site_id. p, q and r refer to the translations that are subsequently applied to the symmetry transformed coordinates to generate the atom used in calculating the angle. These translations (x,y,z) are related to (p,q,r) by the relations p = 5 + x q = 5 + y r = 5 + z
subclass of: Symop
alternative label: _geom_hbond_site_symmetry_D
alternative label: geom_hbond_site_symmetry_D

geom_hbond.site_symmetry_H
type: Class
_name: _geom_hbond.site_symmetry_H
_datatype: Symop
example: .
example: 4
example: 4th symmetry operation applied
example: 7_645
example: 7th symm. posn.; +a on x; -b on y
example: no symmetry or translation to site
comment: The set of data items which specify the symmetry operation codes which must be applied to the atom sites involved in the geometry angle. The symmetry code of each atom site as the symmetry-equivalent position number 'n' and the cell translation number 'pqr'. These numbers are combined to form the code 'n pqr' or n_pqr. The character string n_pqr is composed as follows: n refers to the symmetry operation that is applied to the coordinates stored in _atom_site.fract_xyz. It must match a number given in _symmetry_equiv.pos_site_id. p, q and r refer to the translations that are subsequently applied to the symmetry transformed coordinates to generate the atom used in calculating the angle. These translations (x,y,z) are related to (p,q,r) by the relations p = 5 + x q = 5 + y r = 5 + z
subclass of: Symop
alternative label: _geom_hbond_site_symmetry_H
alternative label: geom_hbond_site_symmetry_H

geom.special_details
type: Class
_name: _geom.special_details
_datatype: Text
comment: Description of geometry information not covered by the existing data names in the geometry categories, such as least-squares planes.
subclass of: Text
alternative label: _geom.details
alternative label: _geom_special_details
alternative label: geom_special_details

geom_torsion.angle
type: Class
_name: _geom_torsion.angle
_datatype: Real
_unit: degrees
comment: 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.
subclass of: Real
alternative label: _geom_torsion
alternative label: _geom_torsion.value
alternative label: geom_torsion_angle

geom_torsion.angle_su
type: Class
_name: _geom_torsion.angle_su
_datatype: Real
_unit: degrees
comment: Standard uncertainty of the torsion angle.
subclass of: Real
alternative label: _geom_torsion.value_esd
alternative label: _geom_torsion_su
alternative label: geom_torsion_angle_su

geom_torsion.atom_site_label_1
type: Class
_name: _geom_torsion.atom_site_label_1
_datatype: Code
comment: This label is a unique identifier for a particular site in the asymmetric unit of the crystal unit cell.
subclass of: Code
alternative label: _geom_torsion.atom_site_id_1
alternative label: _geom_torsion_atom_site_label_1
alternative label: geom_torsion_atom_site_label_1

geom_torsion.atom_site_label_2
type: Class
_name: _geom_torsion.atom_site_label_2
_datatype: Code
comment: This label is a unique identifier for a particular site in the asymmetric unit of the crystal unit cell.
subclass of: Code
alternative label: _geom_torsion.atom_site_id_2
alternative label: _geom_torsion_atom_site_label_2
alternative label: geom_torsion_atom_site_label_2

geom_torsion.atom_site_label_3
type: Class
_name: _geom_torsion.atom_site_label_3
_datatype: Code
comment: This label is a unique identifier for a particular site in the asymmetric unit of the crystal unit cell.
subclass of: Code
alternative label: _geom_torsion.atom_site_id_3
alternative label: _geom_torsion_atom_site_label_3
alternative label: geom_torsion_atom_site_label_3

geom_torsion.atom_site_label_4
type: Class
_name: _geom_torsion.atom_site_label_4
_datatype: Code
comment: This label is a unique identifier for a particular site in the asymmetric unit of the crystal unit cell.
subclass of: Code
alternative label: _geom_torsion.atom_site_id_4
alternative label: _geom_torsion_atom_site_label_4
alternative label: geom_torsion_atom_site_label_4

geom_torsion.distances
type: Class
_dimension: [3]
_name: _geom_torsion.distances
_datatype: Real
_unit: angstroms
comment: Distances between sites 1 - 2, 2 - 3 and 3 - 4.
subclass of: Restriction
  on property: hasSpatialDirectPart
  some values from: Real
subclass of: List
alternative label: geom_torsion_distances

geom_torsion.id
type: Class
_name: _geom_torsion.id
_datatype: Text
comment: An identifier for the torsion angle that is unique within its loop.
subclass of: Text
alternative label: _geom_torsion.id
alternative label: geom_torsion_id

geom_torsion.publ_flag
type: Class
_name: _geom_torsion.publ_flag
_datatype: Text
comment: Code signals if the torsion angle is required for publication.
subclass of: Text
alternative label: _geom_torsion_publ_flag
alternative label: geom_torsion_publ_flag

geom_torsion.site_symmetry_1
type: Class
_name: _geom_torsion.site_symmetry_1
_datatype: Symop
example: .
example: 4
example: 4th symmetry operation applied
example: 7_645
example: 7th symm. posn.; +a on x; -b on y
example: no symmetry or translation to site
comment: The set of data items which specify the symmetry operation codes which must be applied to the atom sites involved in the geometry angle. The symmetry code of each atom site as the symmetry-equivalent position number 'n' and the cell translation number 'pqr'. These numbers are combined to form the code 'n pqr' or n_pqr. The character string n_pqr is composed as follows: n refers to the symmetry operation that is applied to the coordinates stored in _atom_site.fract_xyz. It must match a number given in _symmetry_equiv.pos_site_id. p, q and r refer to the translations that are subsequently applied to the symmetry transformed coordinates to generate the atom used in calculating the angle. These translations (x,y,z) are related to (p,q,r) by the relations p = 5 + x q = 5 + y r = 5 + z
subclass of: Symop
alternative label: _geom_torsion_site_symmetry_1
alternative label: geom_torsion_site_symmetry_1

geom_torsion.site_symmetry_2
type: Class
_name: _geom_torsion.site_symmetry_2
_datatype: Symop
example: .
example: 4
example: 4th symmetry operation applied
example: 7_645
example: 7th symm. posn.; +a on x; -b on y
example: no symmetry or translation to site
comment: The set of data items which specify the symmetry operation codes which must be applied to the atom sites involved in the geometry angle. The symmetry code of each atom site as the symmetry-equivalent position number 'n' and the cell translation number 'pqr'. These numbers are combined to form the code 'n pqr' or n_pqr. The character string n_pqr is composed as follows: n refers to the symmetry operation that is applied to the coordinates stored in _atom_site.fract_xyz. It must match a number given in _symmetry_equiv.pos_site_id. p, q and r refer to the translations that are subsequently applied to the symmetry transformed coordinates to generate the atom used in calculating the angle. These translations (x,y,z) are related to (p,q,r) by the relations p = 5 + x q = 5 + y r = 5 + z
subclass of: Symop
alternative label: _geom_torsion_site_symmetry_2
alternative label: geom_torsion_site_symmetry_2

geom_torsion.site_symmetry_3
type: Class
_name: _geom_torsion.site_symmetry_3
_datatype: Symop
example: .
example: 4
example: 4th symmetry operation applied
example: 7_645
example: 7th symm. posn.; +a on x; -b on y
example: no symmetry or translation to site
comment: The set of data items which specify the symmetry operation codes which must be applied to the atom sites involved in the geometry angle. The symmetry code of each atom site as the symmetry-equivalent position number 'n' and the cell translation number 'pqr'. These numbers are combined to form the code 'n pqr' or n_pqr. The character string n_pqr is composed as follows: n refers to the symmetry operation that is applied to the coordinates stored in _atom_site.fract_xyz. It must match a number given in _symmetry_equiv.pos_site_id. p, q and r refer to the translations that are subsequently applied to the symmetry transformed coordinates to generate the atom used in calculating the angle. These translations (x,y,z) are related to (p,q,r) by the relations p = 5 + x q = 5 + y r = 5 + z
subclass of: Symop
alternative label: _geom_torsion_site_symmetry_3
alternative label: geom_torsion_site_symmetry_3

geom_torsion.site_symmetry_4
type: Class
_name: _geom_torsion.site_symmetry_4
_datatype: Symop
example: .
example: 4
example: 4th symmetry operation applied
example: 7_645
example: 7th symm. posn.; +a on x; -b on y
example: no symmetry or translation to site
comment: The set of data items which specify the symmetry operation codes which must be applied to the atom sites involved in the geometry angle. The symmetry code of each atom site as the symmetry-equivalent position number 'n' and the cell translation number 'pqr'. These numbers are combined to form the code 'n pqr' or n_pqr. The character string n_pqr is composed as follows: n refers to the symmetry operation that is applied to the coordinates stored in _atom_site.fract_xyz. It must match a number given in _symmetry_equiv.pos_site_id. p, q and r refer to the translations that are subsequently applied to the symmetry transformed coordinates to generate the atom used in calculating the angle. These translations (x,y,z) are related to (p,q,r) by the relations p = 5 + x q = 5 + y r = 5 + z
subclass of: Symop
alternative label: _geom_torsion_site_symmetry_4
alternative label: geom_torsion_site_symmetry_4

journal.coden_ASTM
type: Class
_name: _journal.coden_ASTM
_datatype: Code
comment: ASTM code assigned to journal.
subclass of: Code
alternative label: _journal_coden_ASTM
alternative label: journal_coden_ASTM

journal.coden_Cambridge
type: Class
_name: _journal.coden_Cambridge
_datatype: Code
comment: Cambridge Cryst. Data Centre code assigned to journal.
subclass of: Code
alternative label: _journal_coden_Cambridge
alternative label: journal_coden_Cambridge

journal_coeditor.address
type: Class
_name: _journal_coeditor.address
_datatype: Text
comment: The postal address of the coeditor.
subclass of: Text
alternative label: _journal.coeditor_address
alternative label: _journal_coeditor_address
alternative label: journal_coeditor_address

journal_coeditor.code
type: Class
_name: _journal_coeditor.code
_datatype: Code
comment: The coeditor identifier.
subclass of: Code
alternative label: _journal.coeditor_code
alternative label: _journal_coeditor_code
alternative label: journal_coeditor_code

journal_coeditor.email
type: Class
_name: _journal_coeditor.email
_datatype: Text
comment: The email address of the coeditor.
subclass of: Text
alternative label: _journal.coeditor_email
alternative label: _journal_coeditor_email
alternative label: journal_coeditor_email

journal_coeditor.fax
type: Class
_name: _journal_coeditor.fax
_datatype: Text
comment: The fax number of the coeditor.
subclass of: Text
alternative label: _journal.coeditor_fax
alternative label: _journal_coeditor_fax
alternative label: journal_coeditor_fax

journal_coeditor.name
type: Class
_name: _journal_coeditor.name
_datatype: Text
comment: The name of the coeditor.
subclass of: Text
alternative label: _journal.coeditor_name
alternative label: _journal_coeditor_name
alternative label: journal_coeditor_name

journal_coeditor.notes
type: Class
_name: _journal_coeditor.notes
_datatype: Text
comment: Notes on coeditor interaction wrt this publication.
subclass of: Text
alternative label: _journal.coeditor_notes
alternative label: _journal_coeditor_notes
alternative label: journal_coeditor_notes

journal_coeditor.phone
type: Class
_name: _journal_coeditor.phone
_datatype: Text
comment: The phone number of the coeditor.
subclass of: Text
alternative label: _journal.coeditor_phone
alternative label: _journal_coeditor_phone
alternative label: journal_coeditor_phone

journal.data_validation_number
type: Class
_name: _journal.data_validation_number
_datatype: Code
comment: Journal data items are defined by the journal staff.
subclass of: Code
alternative label: _journal_data_validation_number
alternative label: journal_data_validation_number

journal_date.accepted
type: Class
_name: _journal_date.accepted
_datatype: Date
comment: Date when the publication was accepted.
subclass of: Date
alternative label: _journal.date_accepted
alternative label: _journal_date_accepted
alternative label: journal_date_accepted

journal_date.from_coeditor
type: Class
_name: _journal_date.from_coeditor
_datatype: Date
comment: Date when the publication was received from the coeditor.
subclass of: Date
alternative label: _journal.date_from_coeditor
alternative label: _journal_date_from_coeditor
alternative label: journal_date_from_coeditor

journal_date.printers_final
type: Class
_name: _journal_date.printers_final
_datatype: Date
comment: Date when the publication was last sent to the printers.
subclass of: Date
alternative label: _journal.date_printers_final
alternative label: _journal_date_printers_final
alternative label: journal_date_printers_final

journal_date.printers_first
type: Class
_name: _journal_date.printers_first
_datatype: Date
comment: Date when the publication was first sent to the printers.
subclass of: Date
alternative label: _journal.date_printers_first
alternative label: _journal_date_printers_first
alternative label: journal_date_printers_first

journal_date.proofs_in
type: Class
_name: _journal_date.proofs_in
_datatype: Date
comment: Date when the publication proofs were received.
subclass of: Date
alternative label: _journal.date_proofs_in
alternative label: _journal_date_proofs_in
alternative label: journal_date_proofs_in

journal_date.proofs_out
type: Class
_name: _journal_date.proofs_out
_datatype: Date
comment: Date when the publication proofs were sent out.
subclass of: Date
alternative label: _journal.date_proofs_out
alternative label: _journal_date_proofs_out
alternative label: journal_date_proofs_out

journal_date.recd_copyright
type: Class
_name: _journal_date.recd_copyright
_datatype: Date
comment: Date when the completed copyright was received.
subclass of: Date
alternative label: _journal.date_recd_copyright
alternative label: _journal_date_recd_copyright
alternative label: journal_date_recd_copyright

journal_date.recd_electronic
type: Class
_name: _journal_date.recd_electronic
_datatype: Date
comment: Date when the publication was received electronically.
subclass of: Date
alternative label: _journal.date_recd_electronic
alternative label: _journal_date_recd_electronic
alternative label: journal_date_recd_electronic

journal_date.recd_hard_copy
type: Class
_name: _journal_date.recd_hard_copy
_datatype: Date
comment: Date when the publication was received as hard copy.
subclass of: Date
alternative label: _journal.date_recd_hard_copy
alternative label: _journal_date_recd_hard_copy
alternative label: journal_date_recd_hard_copy

journal_date.to_coeditor
type: Class
_name: _journal_date.to_coeditor
_datatype: Date
comment: Date when the publication was sent to the coeditor.
subclass of: Date
alternative label: _journal.date_to_coeditor
alternative label: _journal_date_to_coeditor
alternative label: journal_date_to_coeditor

journal_index.id
type: Class
_name: _journal_index.id
_datatype: Integer
_unit: none
comment: Index number identifier of the JOURNAL_INDEX category.
subclass of: Integer
alternative label: _journal_index_id
alternative label: journal_index_id

journal_index.subterm
type: Class
_name: _journal_index.subterm
_datatype: Text
comment: Sub-term index assigned for the publication.
subclass of: Text
alternative label: _journal_index_subterm
alternative label: journal_index_subterm

journal_index.term
type: Class
_name: _journal_index.term
_datatype: Text
comment: Term index assigned for the publication.
subclass of: Text
alternative label: _journal_index_term
alternative label: journal_index_term

journal_index.type
type: Class
_name: _journal_index.type
_datatype: Text
comment: Type of index assigned for the publication.
subclass of: Text
alternative label: _journal_index_type
alternative label: journal_index_type

journal.issue
type: Class
_name: _journal.issue
_datatype: Code
comment: Issue identifier within the journal.
subclass of: Code
alternative label: _journal_issue
alternative label: journal_issue

journal.language
type: Class
_name: _journal.language
_datatype: Text
comment: Language of the publication.
subclass of: Text
alternative label: _journal_language
alternative label: journal_language

journal.name_full
type: Class
_name: _journal.name_full
_datatype: Text
comment: Full name of the journal.
subclass of: Text
alternative label: _journal_name_full
alternative label: journal_name_full

journal.page_first
type: Class
_name: _journal.page_first
_datatype: Text
comment: First page of the publication in the journal.
subclass of: Text
alternative label: _journal_page_first
alternative label: journal_page_first

journal.page_last
type: Class
_name: _journal.page_last
_datatype: Text
comment: Last page of the publication in the journal.
subclass of: Text
alternative label: _journal_page_last
alternative label: journal_page_last

journal.paper_category
type: Class
_name: _journal.paper_category
_datatype: Code
comment: Category of the publication in the journal.
subclass of: Code
alternative label: _journal_paper_category
alternative label: journal_paper_category

journal.paper_doi
type: Class
_name: _journal.paper_doi
_datatype: Code
comment: DOI of the publication in the journal.
subclass of: Code
alternative label: _journal_paper_doi
alternative label: journal_paper_doi

journal.suppl_publ_number
type: Class
_name: _journal.suppl_publ_number
_datatype: Code
comment: Number of the supplementary publication.
subclass of: Code
alternative label: _journal_suppl_publ_number
alternative label: journal_suppl_publ_number

journal.suppl_publ_pages
type: Class
_name: _journal.suppl_publ_pages
_datatype: Integer
_unit: none
comment: Number of pages in the supplementary publication.
subclass of: Integer
alternative label: _journal_suppl_publ_pages
alternative label: journal_suppl_publ_pages

journal_techeditor.address
type: Class
_name: _journal_techeditor.address
_datatype: Text
comment: Postal address of the technical editor for this publication.
subclass of: Text
alternative label: _journal.techeditor_address
alternative label: _journal_techeditor_address
alternative label: journal_techeditor_address

journal_techeditor.code
type: Class
_name: _journal_techeditor.code
_datatype: Code
comment: Code of the technical editor for this publication.
subclass of: Code
alternative label: _journal.techeditor_code
alternative label: _journal_techeditor_code
alternative label: journal_techeditor_code

journal_techeditor.email
type: Class
_name: _journal_techeditor.email
_datatype: Text
comment: Email address of the technical editor for this publication.
subclass of: Text
alternative label: _journal.techeditor_email
alternative label: _journal_techeditor_email
alternative label: journal_techeditor_email

journal_techeditor.fax
type: Class
_name: _journal_techeditor.fax
_datatype: Text
comment: Fax number of the technical editor for this publication.
subclass of: Text
alternative label: _journal.techeditor_fax
alternative label: _journal_techeditor_fax
alternative label: journal_techeditor_fax

journal_techeditor.name
type: Class
_name: _journal_techeditor.name
_datatype: Text
comment: Name of the technical editor for this publication.
subclass of: Text
alternative label: _journal.techeditor_name
alternative label: _journal_techeditor_name
alternative label: journal_techeditor_name

journal_techeditor.notes
type: Class
_name: _journal_techeditor.notes
_datatype: Text
comment: Notes of the technical editor for this publication.
subclass of: Text
alternative label: _journal.techeditor_notes
alternative label: _journal_techeditor_notes
alternative label: journal_techeditor_notes

journal_techeditor.phone
type: Class
_name: _journal_techeditor.phone
_datatype: Text
comment: Phone number of the technical editor for this publication.
subclass of: Text
alternative label: _journal.techeditor_phone
alternative label: _journal_techeditor_phone
alternative label: journal_techeditor_phone

journal.validation_number
type: Class
_name: _journal.validation_number
_datatype: Code
comment: Data validation number assigned to journal.
subclass of: Code
alternative label: journal_validation_number

journal.volume
type: Class
_name: _journal.volume
_datatype: Integer
_unit: none
comment: Volume number of the publication.
subclass of: Integer
alternative label: _journal_volume
alternative label: journal_volume

journal.year
type: Class
_name: _journal.year
_datatype: Integer
_unit: none
comment: Year of the publication.
subclass of: Integer
alternative label: _journal_year
alternative label: journal_year

model_site.Cartn_xyz
type: Class
_dimension: [3]
_name: _model_site.Cartn_xyz
_datatype: Real
_unit: none
comment: Vector of Cartesian (orthogonal angstrom) atom site coordinates.
subclass of: Shape3RealMatrix
alternative label: model_site_Cartn_xyz

model_site.adp_eigen_system
type: Class
_dimension: [3,4]
_name: _model_site.adp_eigen_system
_datatype: Real
_unit: none
comment: The set of three adp eigenvalues and associated eigenvectors in the form of 4 element List. Each list has the form (val, vecX, vecY, vecZ) where the vector elements are direction cosines to the orthogonal axes X,Y,Z. The lists are sorted in descending magnitude of val. That is, the list with the largest val is first, and the smallest val is last.
subclass of: Shape3x4RealArray
alternative label: model_site_adp_eigen_system

model_site.adp_matrix_beta
type: Class
_dimension: [3,3]
_name: _model_site.adp_matrix_beta
_datatype: Real
_unit: none
comment: Matrix of dimensionless anisotropic atomic displacement parameters.
subclass of: Shape3x3RealMatrix
alternative label: model_site_adp_matrix_beta

model_site.display_colour
type: Class
_name: _model_site.display_colour
_datatype: Code
comment: 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.
subclass of: Code
alternative label: model_site_display_colour

model_site.fract_xyz
type: Class
_dimension: [3]
_name: _model_site.fract_xyz
_datatype: Real
_unit: none
comment: Vector of fractional atom site coordinates.
subclass of: Shape3RealMatrix
alternative label: model_site_fract_xyz

model_site.id
type: Class
_name: _model_site.id
_datatype: Text
comment: An identifier for the model site that is unique within its loop.
subclass of: Text
alternative label: _model_site.id
alternative label: model_site_id

model_site.index
type: Class
_name: _model_site.index
_datatype: Integer
_unit: none
comment: Index number of an atomic site in the connected molecule.
subclass of: Integer
alternative label: model_site_index

model_site.label
type: Class
_name: _model_site.label
_datatype: Code
comment: Code identifies a site in the atom_site category of data.
subclass of: Code
alternative label: model_site_label

model_site.mole_index
type: Class
_name: _model_site.mole_index
_datatype: Integer
_unit: none
comment: Index number of a distinct molecules in the cell, not related by symmetry.
subclass of: Integer
alternative label: model_site_mole_index

model_site.radius_bond
type: Class
_name: _model_site.radius_bond
_datatype: Real
_unit: angstroms
comment: Atomic radius of atom located at this site.
subclass of: Real
alternative label: model_site_radius_bond

model_site.radius_contact
type: Class
_name: _model_site.radius_contact
_datatype: Real
_unit: angstroms
comment: Atomic contact radius of atom specie located at this site.
subclass of: Real
alternative label: model_site_radius_contact

model_site.symop
type: Class
_name: _model_site.symop
_datatype: Symop
example: .
example: 4
example: 4th symmetry operation applied
example: 7_645
example: 7th symm. posn.; +a on x; -b on y
example: no symmetry or translation to site
comment: The set of data items which specify the symmetry operation codes which must be applied to the atom sites involved in the geometry angle. The symmetry code of each atom site as the symmetry-equivalent position number 'n' and the cell translation number 'pqr'. These numbers are combined to form the code 'n pqr' or n_pqr. The character string n_pqr is composed as follows: n refers to the symmetry operation that is applied to the coordinates stored in _atom_site.fract_xyz. It must match a number given in _symmetry_equiv.pos_site_id. p, q and r refer to the translations that are subsequently applied to the symmetry transformed coordinates to generate the atom used in calculating the angle. These translations (x,y,z) are related to (p,q,r) by the relations p = 5 + x q = 5 + y r = 5 + z
subclass of: Symop
alternative label: model_site_symop

model_site.type_symbol
type: Class
_name: _model_site.type_symbol
_datatype: Code
comment: Code to identify the atom specie(s) occupying this site.
subclass of: Code
alternative label: model_site_type_symbol

publ_author.address
type: Class
_name: _publ_author.address
_datatype: Text
example: Department Institute Street City and postcode COUNTRY
comment: The address of a publication author. If there is more than one author, this will be looped with _publ_author.name.
subclass of: Text
alternative label: _publ_author_address
alternative label: publ_author_address

publ_author.email
type: Class
_name: _publ_author.email
_datatype: Text
comment: 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.
subclass of: Text
alternative label: _publ_author_email
alternative label: publ_author_email

publ_author.footnote
type: Class
_name: _publ_author.footnote
_datatype: Text
comment: 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.
subclass of: Text
alternative label: _publ_author_footnote
alternative label: publ_author_footnote

publ_author.id
type: Class
_name: _publ_author.id
_datatype: Code
comment: Arbitrary identifier for this author
subclass of: Code
alternative label: publ_author_id

publ_author.id_audit
type: Class
_name: _publ_author.id_audit
_datatype: Code
comment: Identifier corresponding to this author in the audit_author list, if present.
subclass of: Code
alternative label: publ_author_id_audit

publ_author.id_iucr
type: Class
_name: _publ_author.id_iucr
_datatype: Code
comment: 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).
subclass of: Code
alternative label: _publ_author_id_iucr
alternative label: publ_author_id_iucr

publ_author.id_orcid
type: Class
_name: _publ_author.id_orcid
_datatype: Code
example: -
example: 0
example: 1
example: 2
example: 3
example: 9
comment: Identifier in the ORCID Registry of a publication author. ORCID is an open, non-profit, community-driven service to provide a registry of unique researcher identifiers (http://orcid.org).
subclass of: Code
alternative label: _
alternative label: a
alternative label: b
alternative label: c
alternative label: d
alternative label: h
alternative label: i
alternative label: l
alternative label: o
alternative label: p
alternative label: publ_author_id_orcid
alternative label: r
alternative label: t
alternative label: u

publ_author.name
type: Class
_name: _publ_author.name
_datatype: Text
example: Bleary, Percival R.
example: M\"uller, H.A.
example: O'Neil, F.K.
example: Ross II, C.R.
example: Simonov, Yu.A
example: Van den Bossche, G.
example: Yang, D.-L.
comment: 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.
subclass of: Text
alternative label: _publ_author_name
alternative label: publ_author_name

publ_author.phone
type: Class
_name: _publ_author.phone
_datatype: Text
example: 12()349477330
example: 12(34)9477330
example: 12(34)9477330x5543
comment: 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.
subclass of: Text
alternative label: _publ_author_phone
alternative label: publ_author_phone

publ_body.contents
type: Class
_name: _publ_body.contents
_datatype: Text
comment: A text section of a submitted paper.
subclass of: Text
alternative label: _publ_body_contents
alternative label: publ_body_contents

publ_body.element
type: Class
_name: _publ_body.element
_datatype: Text
comment: The functional role of the associated text section.
subclass of: Text
alternative label: _publ_body_element
alternative label: publ_body_element

publ_body.format
type: Class
_name: _publ_body.format
_datatype: Text
comment: Enumerated state indicating the appropriate typesetting conventions for accented characters and special symbols in the text section.
subclass of: Text
alternative label: _publ_body_format
alternative label: publ_body_format

publ_body.label
type: Class
_name: _publ_body.label
_datatype: Code
example: 1
example: 1.1
example: 2.1.3
comment: Unique identifier for each part of the body of the paper.
subclass of: Code
alternative label: _publ_body_label
alternative label: publ_body_label

publ_body.title
type: Class
_name: _publ_body.title
_datatype: Text
comment: Title of the associated section of text.
subclass of: Text
alternative label: _publ_body_title
alternative label: publ_body_title

publ_contact_author.address
type: Class
_name: _publ_contact_author.address
_datatype: Text
example: Department of Chemistry and Biochemistry University of Guelph Ontario Canada N1G 2W1
comment: The address of the author submitting the manuscript and data block. This is the person contacted by the journal editorial staff.
subclass of: Text
alternative label: _publ.contact_author_address
alternative label: _publ_contact_author_address
alternative label: publ_contact_author_address

publ_contact_author.email
type: Class
_name: _publ_contact_author.email
_datatype: Text
comment: 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.
subclass of: Text
alternative label: _publ.contact_author_email
alternative label: _publ_contact_author_email
alternative label: publ_contact_author_email

publ_contact_author.fax
type: Class
_name: _publ_contact_author.fax
_datatype: Text
comment: 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.
subclass of: Text
alternative label: _publ.contact_author_fax
alternative label: _publ_contact_author_fax
alternative label: publ_contact_author_fax

publ_contact_author.id
type: Class
_name: _publ_contact_author.id
_datatype: Code
comment: Arbitrary identifier for this author
subclass of: Code
alternative label: publ_contact_author_id

publ_contact_author.id_iucr
type: Class
_name: _publ_contact_author.id_iucr
_datatype: Text
comment: Identifier in the IUCr contact database of the author submitting the manuscript and datablock. This identifier may be available from the World Directory of Crystallographers (http://wdc.iucr.org).
subclass of: Text
alternative label: _publ_contact_author_id_iucr
alternative label: publ_contact_author_id_iucr

publ_contact_author.id_orcid
type: Class
_name: _publ_contact_author.id_orcid
_datatype: Text
example: -
example: 0
example: 1
example: 2
example: 3
example: 9
comment: Identifier in the ORCID Registry of the author submitting the manuscript and data block. ORCID is an open, non-profit, community-driven service to provide a registry of unique researcher identifiers (http://orcid.org).
subclass of: Text
alternative label: _
alternative label: a
alternative label: b
alternative label: c
alternative label: d
alternative label: h
alternative label: i
alternative label: l
alternative label: n
alternative label: o
alternative label: p
alternative label: publ_contact_author_id_orcid
alternative label: r
alternative label: t
alternative label: u

publ_contact_author.name
type: Class
_name: _publ_contact_author.name
_datatype: Text
example: Professor George Ferguson
comment: The name of the author(s) submitting the manuscript and data block. This is the person contacted by the journal editorial staff.
subclass of: Text
alternative label: _publ.contact_author
alternative label: _publ.contact_author_name
alternative label: _publ_contact_author
alternative label: _publ_contact_author_name
alternative label: publ_contact_author_name

publ_contact_author.phone
type: Class
_name: _publ_contact_author.phone
_datatype: Text
example: 12()349477330
example: 12(34)9477330
example: 12(34)9477330x5543
comment: 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.
subclass of: Text
alternative label: _publ.contact_author_phone
alternative label: _publ_contact_author_phone
alternative label: publ_contact_author_phone

publ.contact_letter
type: Class
_name: _publ.contact_letter
_datatype: Text
comment: A letter submitted to the journal editor by the contact author.
subclass of: Text
alternative label: _publ_contact_letter
alternative label: publ_contact_letter

publ_manuscript.creation
type: Class
_name: _publ_manuscript.creation
_datatype: Text
comment: A description of the wordprocessor package and computer used to create the manuscript stored as _publ_manuscript.processed.
subclass of: Text
alternative label: _publ.manuscript_creation
alternative label: _publ_manuscript_creation
alternative label: publ_manuscript_creation

publ_manuscript_incl_extra.defn
type: Class
_name: _publ_manuscript_incl_extra.defn
_datatype: Text
comment: Yes/No flags whether the corresponding data item marked for inclusion in a journal request list is a standard CIF definition or not.
subclass of: Text
alternative label: _publ_manuscript_incl.extra_defn
alternative label: _publ_manuscript_incl_extra_defn
alternative label: publ_manuscript_incl_extra_defn

publ_manuscript_incl_extra.info
type: Class
_name: _publ_manuscript_incl_extra.info
_datatype: Text
comment: 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.
subclass of: Text
alternative label: _publ_manuscript_incl.extra_info
alternative label: _publ_manuscript_incl_extra_info
alternative label: publ_manuscript_incl_extra_info

publ_manuscript_incl_extra.item
type: Class
_name: _publ_manuscript_incl_extra.item
_datatype: Tag
comment: 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.
subclass of: Tag
alternative label: _publ_manuscript_incl.extra_item
alternative label: _publ_manuscript_incl_extra_item
alternative label: publ_manuscript_incl_extra_item

publ_manuscript.processed
type: Class
_name: _publ_manuscript.processed
_datatype: Text
comment: 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.
subclass of: Text
alternative label: _publ.manuscript_processed
alternative label: _publ_manuscript_processed
alternative label: publ_manuscript_processed

publ_manuscript.text
type: Class
_name: _publ_manuscript.text
_datatype: Text
comment: The full manuscript of a paper (excluding figures and possibly the tables) output as standard ASCII text.
subclass of: Text
alternative label: _publ.manuscript_text
alternative label: _publ_manuscript_text
alternative label: publ_manuscript_text

publ_requested.category
type: Class
_name: _publ_requested.category
_datatype: Text
comment: 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.
subclass of: Text
alternative label: _publ.requested_category
alternative label: _publ_requested_category
alternative label: publ_requested_category

publ_requested.coeditor_name
type: Class
_name: _publ_requested.coeditor_name
_datatype: Text
comment: The name of the Co-editor whom the authors would like to process the submitted manuscript.
subclass of: Text
alternative label: _publ.requested_coeditor_name
alternative label: _publ_requested_coeditor_name
alternative label: publ_requested_coeditor_name

publ_requested.journal
type: Class
_name: _publ_requested.journal
_datatype: Text
comment: Name of the journal to which the manuscript is being submitted.
subclass of: Text
alternative label: _publ.requested_journal
alternative label: _publ_requested_journal
alternative label: publ_requested_journal

publ_section.abstract
type: Class
_name: _publ_section.abstract
_datatype: Text
comment: The abstract of the submitted paper.
subclass of: Text
alternative label: _publ.section_abstract
alternative label: _publ_section_abstract
alternative label: publ_section_abstract

publ_section.acknowledgements
type: Class
_name: _publ_section.acknowledgements
_datatype: Text
comment: The acknowledgements section of the submitted paper.
subclass of: Text
alternative label: _publ.section_acknowledgements
alternative label: _publ_section_acknowledgements
alternative label: publ_section_acknowledgements

publ_section.comment
type: Class
_name: _publ_section.comment
_datatype: Text
comment: The comment section of the submitted paper.
subclass of: Text
alternative label: _publ.section_comment
alternative label: _publ_section_comment
alternative label: publ_section_comment

publ_section.discussion
type: Class
_name: _publ_section.discussion
_datatype: Text
comment: The discussion section of the submitted paper.
subclass of: Text
alternative label: _publ.section_discussion
alternative label: _publ_section_discussion
alternative label: publ_section_discussion

publ_section.experimental
type: Class
_name: _publ_section.experimental
_datatype: Text
comment: The experimental section of the submitted paper.
subclass of: Text
alternative label: _publ.section_experimental
alternative label: _publ_section_experimental
alternative label: publ_section_experimental

publ_section.exptl_prep
type: Class
_name: _publ_section.exptl_prep
_datatype: Text
comment: The experimental preparation section of the submitted paper.
subclass of: Text
alternative label: _publ.section_exptl_prep
alternative label: _publ_section_exptl_prep
alternative label: publ_section_exptl_prep

publ_section.exptl_refinement
type: Class
_name: _publ_section.exptl_refinement
_datatype: Text
comment: The experimental refinement section of the submitted paper.
subclass of: Text
alternative label: _publ.section_exptl_refinement
alternative label: _publ_section_exptl_refinement
alternative label: publ_section_exptl_refinement

publ_section.exptl_solution
type: Class
_name: _publ_section.exptl_solution
_datatype: Text
comment: The experimental solution section of the submitted paper.
subclass of: Text
alternative label: _publ.section_exptl_solution
alternative label: _publ_section_exptl_solution
alternative label: publ_section_exptl_solution

publ_section.figure_captions
type: Class
_name: _publ_section.figure_captions
_datatype: Text
comment: The figure captions of the submitted paper.
subclass of: Text
alternative label: _publ.section_figure_captions
alternative label: _publ_section_figure_captions
alternative label: publ_section_figure_captions

publ_section.introduction
type: Class
_name: _publ_section.introduction
_datatype: Text
comment: The introduction section of the submitted paper.
subclass of: Text
alternative label: _publ.section_introduction
alternative label: _publ_section_introduction
alternative label: publ_section_introduction

publ_section.keywords
type: Class
_name: _publ_section.keywords
_datatype: Text
comment: The keywords of the submitted paper.
subclass of: Text
alternative label: _publ.section_keywords
alternative label: _publ_section_keywords
alternative label: publ_section_keywords

publ_section.references
type: Class
_name: _publ_section.references
_datatype: Text
comment: The references section of the submitted paper.
subclass of: Text
alternative label: _publ.section_references
alternative label: _publ_section_references
alternative label: publ_section_references

publ_section.related_literature
type: Class
_name: _publ_section.related_literature
_datatype: Text
comment: The related literature section of the submitted paper.
subclass of: Text
alternative label: _publ.section_related_literature
alternative label: _publ_section_related_literature
alternative label: publ_section_related_literature

publ_section.synopsis
type: Class
_name: _publ_section.synopsis
_datatype: Text
comment: The synopsis of the submitted paper.
subclass of: Text
alternative label: _publ.section_synopsis
alternative label: _publ_section_synopsis
alternative label: publ_section_synopsis

publ_section.table_legends
type: Class
_name: _publ_section.table_legends
_datatype: Text
comment: The table legends of the submitted paper.
subclass of: Text
alternative label: _publ.section_table_legends
alternative label: _publ_section_table_legends
alternative label: publ_section_table_legends

publ_section.title
type: Class
_name: _publ_section.title
_datatype: Text
comment: The full title of the submitted paper.
subclass of: Text
alternative label: _publ.section_title
alternative label: _publ_section_title
alternative label: publ_section_title

publ_section.title_footnote
type: Class
_name: _publ_section.title_footnote
_datatype: Text
comment: Footnote (if any) to the title of the submitted paper.
subclass of: Text
alternative label: _publ.section_title_footnote
alternative label: _publ_section_title_footnote
alternative label: publ_section_title_footnote

refine_diff.density_max
type: Class
_name: _refine_diff.density_max
_datatype: Real
comment: Maximum density value in a difference Fourier map.
subclass of: Real
alternative label: _refine.diff_density_max
alternative label: _refine_diff_density_max
alternative label: refine_diff_density_max

refine_diff.density_max_su
type: Class
_name: _refine_diff.density_max_su
_datatype: Real
comment: Standard uncertainty of the maximum density value in a difference Fourier map.
subclass of: Real
alternative label: _refine.diff_density_max_esd
alternative label: _refine_diff_density_max_su
alternative label: refine_diff_density_max_su

refine_diff.density_min
type: Class
_name: _refine_diff.density_min
_datatype: Real
comment: Minimum density value in a difference Fourier map.
subclass of: Real
alternative label: _refine.diff_density_min
alternative label: _refine_diff_density_min
alternative label: refine_diff_density_min

refine_diff.density_min_su
type: Class
_name: _refine_diff.density_min_su
_datatype: Real
comment: Standard uncertainty of the minimum density value in a difference Fourier map.
subclass of: Real
alternative label: _refine.diff_density_min_esd
alternative label: _refine_diff_density_min_su
alternative label: refine_diff_density_min_su

refine_diff.density_rms
type: Class
_name: _refine_diff.density_rms
_datatype: Real
comment: 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.
subclass of: Real
alternative label: _refine.diff_density_rms
alternative label: _refine_diff_density_rms
alternative label: refine_diff_density_rms

refine_diff.density_rms_su
type: Class
_name: _refine_diff.density_rms_su
_datatype: Real
comment: Standard uncertainty of the root mean square density value in a difference Fourier map.
subclass of: Real
alternative label: _refine.diff_density_rms_esd
alternative label: _refine_diff_density_rms_su
alternative label: refine_diff_density_rms_su

refine_ls.F_calc_details
type: Class
_name: _refine_ls.F_calc_details
_datatype: Text
example: Bessel functions expansion up to 5th order. estimated accuracy of Bessel function better than 0.001 electrons
example: Gaussian integration using 16 points
comment: Details concerning the evaluation of the structure factors using the expression given in _refine_ls.F_calc_formula.
subclass of: Text
alternative label: _refine_ls_F_calc_details
alternative label: refine_ls_F_calc_details

refine_ls.F_calc_formula
type: Class
_name: _refine_ls.F_calc_formula
_datatype: Text
comment: Analytical expression used to calculate the structure factors.
subclass of: Text
alternative label: _refine_ls_F_calc_formula
alternative label: refine_ls_F_calc_formula

refine_ls.F_calc_precision
type: Class
_name: _refine_ls.F_calc_precision
_datatype: Real
comment: 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.
subclass of: Real
alternative label: _refine_ls_F_calc_precision
alternative label: refine_ls_F_calc_precision

refine_ls.R_Fsqd_factor
type: Class
_name: _refine_ls.R_Fsqd_factor
_datatype: Real
_unit: none
comment: 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
subclass of: Real
alternative label: _refine.ls_R_Fsqd_factor_obs
alternative label: _refine_ls_R_Fsqd_factor
alternative label: refine_ls_R_Fsqd_factor

refine_ls.R_I_factor
type: Class
_name: _refine_ls.R_I_factor
_datatype: Real
_unit: none
comment: 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
subclass of: Real
alternative label: _refine.ls_R_I_factor_obs
alternative label: _refine_ls_R_I_factor
alternative label: refine_ls_R_I_factor

refine_ls.R_factor_all
type: Class
_name: _refine_ls.R_factor_all
_datatype: Real
_unit: none
comment: 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
subclass of: Real
alternative label: _refine.ls_R_factor_all
alternative label: _refine_ls_R_factor_all
alternative label: refine_ls_R_factor_all

refine_ls.R_factor_gt
type: Class
_name: _refine_ls.R_factor_gt
_datatype: Real
_unit: none
comment: 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
subclass of: Real
alternative label: _refine.ls_R_factor_gt
alternative label: _refine.ls_R_factor_obs
alternative label: _refine_ls_R_factor_gt
alternative label: _refine_ls_R_factor_obs
alternative label: refine_ls_R_factor_gt

refine_ls.abs_structure_Flack
type: Class
_name: _refine_ls.abs_structure_Flack
_datatype: Real
_unit: none
comment: The measure of absolute structure as defined by Flack (1983). For centrosymmetric structures, the only permitted value, if the data name is present, is 'inapplicable', represented by '.' . For noncentrosymmetric structures, the value must lie in the 99.97% Gaussian confidence interval -3u =< x =< 1 + 3u and a standard uncertainty (e.s.d.) u must be supplied. The _enumeration.range of 0.0:1.0 is correctly interpreted as meaning (0.0 - 3u) =< x =< (1.0 + 3u). Ref: Flack, H. D. (1983). Acta Cryst. A39, 876-881.
subclass of: Real
alternative label: _refine.ls_abs_structure_Flack
alternative label: _refine_ls_abs_structure_Flack
alternative label: refine_ls_abs_structure_Flack

refine_ls.abs_structure_Flack_su
type: Class
_name: _refine_ls.abs_structure_Flack_su
_datatype: Real
_unit: none
comment: Standard uncertainty of the measure of absolute structure as defined by Flack (1983).
subclass of: Real
alternative label: _refine.ls_abs_structure_Flack_esd
alternative label: _refine_ls_abs_structure_Flack_su
alternative label: refine_ls_abs_structure_Flack_su

refine_ls.abs_structure_Rogers
type: Class
_name: _refine_ls.abs_structure_Rogers
_datatype: Real
_unit: none
comment: The measure of absolute structure as defined by Rogers (1981). The value must lie in the 99.97% Gaussian confidence interval -1 -3u =< \h =< 1 + 3u and a standard uncertainty (e.s.d.) u must be supplied. The _enumeration.range of -1.0:1.0 is correctly interpreted as meaning (-1.0 - 3u) =< \h =< (1.0 + 3u). Ref: Rogers, D. (1981). Acta Cryst. A37, 734-741.
subclass of: Real
alternative label: _refine.ls_abs_structure_Rogers
alternative label: _refine_ls_abs_structure_Rogers
alternative label: refine_ls_abs_structure_Rogers

refine_ls.abs_structure_Rogers_su
type: Class
_name: _refine_ls.abs_structure_Rogers_su
_datatype: Real
_unit: none
comment: Standard uncertainty of the measure of absolute structure as defined by Rogers (1981).
subclass of: Real
alternative label: _refine.ls_abs_structure_Rogers_esd
alternative label: _refine_ls_abs_structure_Rogers_su
alternative label: refine_ls_abs_structure_Rogers_su

refine_ls.abs_structure_details
type: Class
_name: _refine_ls.abs_structure_details
_datatype: Text
comment: Details on the absolute structure and how it was determined.
subclass of: Text
alternative label: _refine.ls_abs_structure_details
alternative label: _refine_ls_abs_structure_details
alternative label: refine_ls_abs_structure_details

refine_ls_class.R_Fsqd_factor
type: Class
_name: _refine_ls_class.R_Fsqd_factor
_datatype: Real
_unit: none
comment: 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.
subclass of: Real
alternative label: _refine_ls_class_R_Fsqd_factor
alternative label: refine_ls_class_R_Fsqd_factor

refine_ls_class.R_I_factor
type: Class
_name: _refine_ls_class.R_I_factor
_datatype: Real
_unit: none
comment: 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.
subclass of: Real
alternative label: _refine_ls_class_R_I_factor
alternative label: refine_ls_class_R_I_factor

refine_ls_class.R_factor_all
type: Class
_name: _refine_ls_class.R_factor_all
_datatype: Real
_unit: none
comment: Residual factor for reflections in this class included in the refinement. See _refine_ls.R_factor_all definition for details.
subclass of: Real
alternative label: _refine_ls_class_R_factor_all
alternative label: refine_ls_class_R_factor_all

refine_ls_class.R_factor_gt
type: Class
_name: _refine_ls_class.R_factor_gt
_datatype: Real
_unit: none
comment: 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.
subclass of: Real
alternative label: _refine_ls_class_R_factor_gt
alternative label: _refine_ls_class_R_factor_obs
alternative label: refine_ls_class_R_factor_gt

refine_ls_class.code
type: Class
_name: _refine_ls_class.code
_datatype: Code
example: 1
example: m1
example: s2
comment: Code identifying a certain reflection class.
subclass of: Code
alternative label: _refine_ls_class_code
alternative label: refine_ls_class_code

refine_ls_class.d_res_high
type: Class
_name: _refine_ls_class.d_res_high
_datatype: Real
_unit: angstroms
comment: Highest resolution for the reflections in this class. This corresponds to the smallest interplanar d value.
subclass of: Real
alternative label: _refine_ls_class_d_res_high
alternative label: refine_ls_class_d_res_high

refine_ls_class.d_res_low
type: Class
_name: _refine_ls_class.d_res_low
_datatype: Real
_unit: angstroms
comment: Lowest resolution for the reflections in this class. This corresponds to the largest interplanar d value.
subclass of: Real
alternative label: _refine_ls_class_d_res_low
alternative label: refine_ls_class_d_res_low

refine_ls_class.wR_factor_all
type: Class
_name: _refine_ls_class.wR_factor_all
_datatype: Real
_unit: none
comment: 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.
subclass of: Real
alternative label: _refine_ls_class_wR_factor_all
alternative label: refine_ls_class_wR_factor_all

refine_ls.d_res_high
type: Class
_name: _refine_ls.d_res_high
_datatype: Real
_unit: angstroms
comment: Highest resolution for the reflections used in refinement. This corresponds to the smallest interplanar d value.
subclass of: Real
alternative label: _refine.ls_d_res_high
alternative label: _refine_ls_d_res_high
alternative label: refine_ls_d_res_high

refine_ls.d_res_low
type: Class
_name: _refine_ls.d_res_low
_datatype: Real
_unit: angstroms
comment: Lowest resolution for the reflections used in refinement. This corresponds to the largest interplanar d value.
subclass of: Real
alternative label: _refine.ls_d_res_low
alternative label: _refine_ls_d_res_low
alternative label: refine_ls_d_res_low

refine_ls.extinction_coef
type: Class
_name: _refine_ls.extinction_coef
_datatype: Real
_unit: none
example: 3472(52)
example: Zachariasen coefficient r* = 0.347(5)e+04
comment: 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.
subclass of: Real
alternative label: _refine.ls_extinction_coef
alternative label: _refine_ls_extinction_coef
alternative label: refine_ls_extinction_coef

refine_ls.extinction_coef_su
type: Class
_name: _refine_ls.extinction_coef_su
_datatype: Real
_unit: none
comment: Standard uncertainty of the extinction coefficient.
subclass of: Real
alternative label: _refine.ls_extinction_coef_esd
alternative label: _refine_ls_extinction_coef_su
alternative label: refine_ls_extinction_coef_su

refine_ls.extinction_expression
type: Class
_name: _refine_ls.extinction_expression
_datatype: Text
example: Larson approach
example: Larson, A. C. (1970). "Crystallographic Computing", edited by F. R. Ahmed. Eq. (22) p. 292. Copenhagen: Munksgaard.
comment: 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.
subclass of: Text
alternative label: _refine.ls_extinction_expression
alternative label: _refine_ls_extinction_expression
alternative label: refine_ls_extinction_expression

refine_ls.extinction_method
type: Class
_name: _refine_ls.extinction_method
_datatype: Text
example: B-C type 2 Gaussian isotropic
example: Zachariasen
comment: 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.
subclass of: Text
alternative label: _refine.ls_extinction_method
alternative label: _refine_ls_extinction_method
alternative label: refine_ls_extinction_method

refine_ls.goodness_of_fit_all
type: Class
_name: _refine_ls.goodness_of_fit_all
_datatype: Real
_unit: none
comment: 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
subclass of: Real
alternative label: _refine.ls_goodness_of_fit_all
alternative label: _refine_ls_goodness_of_fit_all
alternative label: refine_ls_goodness_of_fit_all

refine_ls.goodness_of_fit_all_su
type: Class
_name: _refine_ls.goodness_of_fit_all_su
_datatype: Real
_unit: none
comment: Standard uncertainty of the least-squares goodness-of-fit parameter S for all reflections after the final cycle of refinement.
subclass of: Real
alternative label: _refine.ls_goodness_of_fit_all_esd
alternative label: _refine_ls_goodness_of_fit_all_su
alternative label: refine_ls_goodness_of_fit_all_su

refine_ls.goodness_of_fit_gt
type: Class
_name: _refine_ls.goodness_of_fit_gt
_datatype: Real
_unit: none
comment: 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
subclass of: Real
alternative label: _refine.ls_goodness_of_fit_gt
alternative label: _refine.ls_goodness_of_fit_obs
alternative label: _refine_ls_goodness_of_fit_gt
alternative label: _refine_ls_goodness_of_fit_obs
alternative label: refine_ls_goodness_of_fit_gt

refine_ls.goodness_of_fit_gt_su
type: Class
_name: _refine_ls.goodness_of_fit_gt_su
_datatype: Real
_unit: none
comment: Standard uncertainty of the least-squares goodness-of-fit parameter S for gt reflections after the final cycle of refinement.
subclass of: Real
alternative label: _refine.ls_goodness_of_fit_gt_esd
alternative label: _refine.ls_goodness_of_fit_obs_esd
alternative label: _refine_ls_goodness_of_fit_gt_su
alternative label: refine_ls_goodness_of_fit_gt_su

refine_ls.goodness_of_fit_ref
type: Class
_name: _refine_ls.goodness_of_fit_ref
_datatype: Real
_unit: none
comment: 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
subclass of: Real
alternative label: _refine.ls_goodness_of_fit_ref
alternative label: _refine_ls_goodness_of_fit_ref
alternative label: refine_ls_goodness_of_fit_ref

refine_ls.hydrogen_treatment
type: Class
_name: _refine_ls.hydrogen_treatment
_datatype: Text
comment: Code identifying how hydrogen atoms were treated in the refinement.
subclass of: Text
alternative label: _refine.ls_hydrogen_treatment
alternative label: _refine_ls_hydrogen_treatment
alternative label: refine_ls_hydrogen_treatment

refine_ls.matrix_type
type: Class
_name: _refine_ls.matrix_type
_datatype: Text
comment: Code identifying the matrix type used for least-squares derivatives.
subclass of: Text
alternative label: _refine.ls_matrix_type
alternative label: _refine_ls_matrix_type
alternative label: refine_ls_matrix_type

refine_ls.number_constraints
type: Class
_name: _refine_ls.number_constraints
_datatype: Integer
_unit: none
comment: 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.
subclass of: Integer
alternative label: _refine.ls_number_constraints
alternative label: _refine_ls_number_constraints
alternative label: refine_ls_number_constraints

refine_ls.number_parameters
type: Class
_name: _refine_ls.number_parameters
_datatype: Integer
_unit: none
comment: 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.
subclass of: Integer
alternative label: _refine.ls_number_parameters
alternative label: _refine_ls_number_parameters
alternative label: refine_ls_number_parameters

refine_ls.number_reflns
type: Class
_name: _refine_ls.number_reflns
_datatype: Integer
_unit: none
comment: Number of unique reflections used in the least-squares refinement.
subclass of: Integer
alternative label: _refine.ls_number_reflns_all
alternative label: _refine_ls_number_reflns
alternative label: refine_ls_number_reflns

refine_ls.number_reflns_gt
type: Class
_name: _refine_ls.number_reflns_gt
_datatype: Integer
_unit: none
comment: 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.
subclass of: Integer
alternative label: _refine.ls_number_reflns_obs
alternative label: _refine_ls_number_reflns_gt
alternative label: refine_ls_number_reflns_gt

refine_ls.number_restraints
type: Class
_name: _refine_ls.number_restraints
_datatype: Integer
_unit: none
comment: 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.
subclass of: Integer
alternative label: _refine.ls_number_restraints
alternative label: _refine_ls_number_restraints
alternative label: refine_ls_number_restraints

refine_ls.restrained_S_all
type: Class
_name: _refine_ls.restrained_S_all
_datatype: Real
_unit: none
comment: 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
subclass of: Real
alternative label: _refine.ls_restrained_S_all
alternative label: _refine_ls_restrained_S_all
alternative label: refine_ls_restrained_S_all

refine_ls.restrained_S_gt
type: Class
_name: _refine_ls.restrained_S_gt
_datatype: Real
_unit: none
comment: 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
subclass of: Real
alternative label: _refine.ls_restrained_S_obs
alternative label: _refine_ls_restrained_S_gt
alternative label: _refine_ls_restrained_S_obs
alternative label: refine_ls_restrained_S_gt

refine_ls.shift_over_su_max
type: Class
_name: _refine_ls.shift_over_su_max
_datatype: Real
_unit: none
comment: 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.).
subclass of: Real
alternative label: _refine.ls_shift_over_esd_max
alternative label: _refine.ls_shift_over_su_max
alternative label: _refine_ls_shift/esd_max
alternative label: _refine_ls_shift/su_max
alternative label: _refine_ls_shift_over_su_max
alternative label: refine_ls_shift_over_su_max

refine_ls.shift_over_su_max_lt
type: Class
_name: _refine_ls.shift_over_su_max_lt
_datatype: Real
_unit: none
comment: 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.
subclass of: Real
alternative label: _refine.ls_shift_over_su_max_lt
alternative label: _refine_ls_shift/su_max_lt
alternative label: refine_ls_shift_over_su_max_lt

refine_ls.shift_over_su_mean
type: Class
_name: _refine_ls.shift_over_su_mean
_datatype: Real
_unit: none
comment: 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.).
subclass of: Real
alternative label: _refine.ls_shift_over_esd_mean
alternative label: _refine.ls_shift_over_su_mean
alternative label: _refine_ls_shift/esd_mean
alternative label: _refine_ls_shift/su_mean
alternative label: _refine_ls_shift_over_su_mean
alternative label: refine_ls_shift_over_su_mean

refine_ls.shift_over_su_mean_lt
type: Class
_name: _refine_ls.shift_over_su_mean_lt
_datatype: Real
_unit: none
comment: 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.
subclass of: Real
alternative label: _refine.ls_shift_over_su_mean_lt
alternative label: _refine_ls_shift/su_mean_lt
alternative label: refine_ls_shift_over_su_mean_lt

refine_ls.structure_factor_coef
type: Class
_name: _refine_ls.structure_factor_coef
_datatype: Text
comment: Structure-factor coefficient used in the least-squares process.
subclass of: Text
alternative label: _refine.ls_structure_factor_coef
alternative label: _refine_ls_structure_factor_coef
alternative label: refine_ls_structure_factor_coef

refine_ls.wR_factor_all
type: Class
_name: _refine_ls.wR_factor_all
_datatype: Real
_unit: none
comment: 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
subclass of: Real
alternative label: _refine.ls_wR_factor_all
alternative label: _refine_ls_wR_factor_all
alternative label: refine_ls_wR_factor_all

refine_ls.wR_factor_gt
type: Class
_name: _refine_ls.wR_factor_gt
_datatype: Real
_unit: none
comment: 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
subclass of: Real
alternative label: _refine.ls_wR_factor_obs
alternative label: _refine_ls_wR_factor_gt
alternative label: _refine_ls_wR_factor_obs
alternative label: refine_ls_wR_factor_gt

refine_ls.wR_factor_ref
type: Class
_name: _refine_ls.wR_factor_ref
_datatype: Real
_unit: none
comment: 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
subclass of: Real
alternative label: _refine_ls_wR_factor_ref
alternative label: refine_ls_wR_factor_ref

refine_ls.weighting_details
type: Class
_name: _refine_ls.weighting_details
_datatype: Text
example: Sigdel model of Konnert-Hendrickson: Sigdel = Afsig + Bfsig*(sin(\q)/\l - 1/6) Afsig = 22.0, Bfsig = 150.0 at the beginning of refinement. Afsig = 16.0, Bfsig = 60.0 at the end of refinement.
comment: 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'.
subclass of: Text
alternative label: _refine.ls_weighting_details
alternative label: _refine_ls_weighting_details
alternative label: refine_ls_weighting_details

refine_ls.weighting_scheme
type: Class
_name: _refine_ls.weighting_scheme
_datatype: Text
comment: General description of the weighting scheme used in the least-squares. An enumerated code should be contained in this description.
subclass of: Text
alternative label: _refine.ls_weighting_scheme
alternative label: _refine_ls_weighting_scheme
alternative label: refine_ls_weighting_scheme

refine.special_details
type: Class
_name: _refine.special_details
_datatype: Text
comment: Details of the refinement not specified by other data items.
subclass of: Text
alternative label: _refine.details
alternative label: _refine_special_details
alternative label: refine_special_details

refln.A_calc
type: Class
_name: _refln.A_calc
_datatype: Real
comment: The calculated real structure-factor component A =|Fcalc|cos(phase)
subclass of: Real
alternative label: _refln_A_calc
alternative label: refln_A_calc

refln.A_meas
type: Class
_name: _refln.A_meas
_datatype: Real
comment: The measured real structure-factor component A =|Fmeas|cos(phase)
subclass of: Real
alternative label: _refln_A_meas
alternative label: refln_A_meas

refln.B_calc
type: Class
_name: _refln.B_calc
_datatype: Real
comment: The calculated imaginary structure-factor component B =|Fcalc|sin(phase)
subclass of: Real
alternative label: _refln_B_calc
alternative label: refln_B_calc

refln.B_meas
type: Class
_name: _refln.B_meas
_datatype: Real
comment: The measured imaginary structure-factor component B =|Fmeas|sin(phase)
subclass of: Real
alternative label: _refln_B_meas
alternative label: refln_B_meas

refln.F_calc
type: Class
_name: _refln.F_calc
_datatype: Real
comment: The structure factor amplitude for the reflection calculated from the atom site data.
subclass of: Real
alternative label: _refln_F_calc
alternative label: refln_F_calc

refln.F_complex
type: Class
_name: _refln.F_complex
_datatype: Complex
comment: The structure factor vector for the reflection calculated from the atom site data.
subclass of: Complex
alternative label: _refln_F_complex
alternative label: refln_F_complex

refln.F_meas
type: Class
_name: _refln.F_meas
_datatype: Real
comment: The structure factor amplitude for the reflection derived from the measured intensities.
subclass of: Real
alternative label: _refln_F_meas
alternative label: refln_F_meas

refln.F_meas_su
type: Class
_name: _refln.F_meas_su
_datatype: Real
comment: Standard uncertainty of the measured structure factor amplitude.
subclass of: Real
alternative label: _refln.F_meas_sigma
alternative label: _refln_F_meas_su
alternative label: _refln_F_sigma
alternative label: refln_F_meas_su

refln.F_squared_calc
type: Class
_name: _refln.F_squared_calc
_datatype: Real
comment: The structure factor amplitude squared for the reflection calculated from the atom site data.
subclass of: Real
alternative label: _refln_F_squared_calc
alternative label: refln_F_squared_calc

refln.F_squared_meas
type: Class
_name: _refln.F_squared_meas
_datatype: Real
comment: The structure factor amplitude for the reflection derived from the measured intensities.
subclass of: Real
alternative label: _refln_F_squared_meas
alternative label: refln_F_squared_meas

refln.F_squared_meas_su
type: Class
_name: _refln.F_squared_meas_su
_datatype: Real
comment: Standard uncertainty of the measured structure factor squared.
subclass of: Real
alternative label: _refln.F_squared_sigma
alternative label: _refln_F_squared_meas_su
alternative label: _refln_F_squared_sigma
alternative label: refln_F_squared_meas_su

refln.Lp_factor
type: Class
_name: _refln.Lp_factor
_datatype: Real
_unit: none
comment: 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.
subclass of: Real
alternative label: _refln_Lp_factor
alternative label: refln_Lp_factor

refln.class_code
type: Class
_name: _refln.class_code
_datatype: Code
comment: 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.
subclass of: Code
alternative label: _refln_class_code
alternative label: refln_class_code

refln.d_spacing
type: Class
_name: _refln.d_spacing
_datatype: Real
_unit: angstroms
comment: The distance in angstroms between lattice planes in the crystal with the indices _refln.hkl for this reflection.
subclass of: Real
alternative label: _refln_d_spacing
alternative label: refln_d_spacing

refln.fom
type: Class
_name: _refln.fom
_datatype: Real
_unit: none
comment: The figure of merit m for this reflection. int P~alpha~ exp(i*alpha) dalpha m = -------------------------------- int P~alpha~ dalpha P~a~ = the probability that the phase angle a is correct int is taken over the range alpha = 0 to 2 pi.
subclass of: Real
alternative label: refln_fom

refln.form_factor_table
type: Class
_dimension: []
_name: _refln.form_factor_table
_datatype: Real
_unit: none
comment: Atomic scattering factor table for the scattering angle of this diffraction vector and atom types in structure.
subclass of: Restriction
  on property: hasSpatialPart
  some values from: Real
subclass of: Table
alternative label: refln_form_factor_table

refln.hkl
type: Class
_dimension: [3]
_name: _refln.hkl
_datatype: Integer
_unit: none
comment: The Miller indices as a reciprocal space vector.
subclass of: Shape3IntegerMatrix
alternative label: refln_hkl

refln.include_status
type: Class
_name: _refln.include_status
_datatype: Text
comment: Code indicating how the reflection was included in the refinement and R-factor calculations.
subclass of: Text
alternative label: _refln.observed_status
alternative label: _refln.status
alternative label: _refln_include_status
alternative label: _refln_observed_status
alternative label: refln_include_status

refln.index_h
type: Class
_name: _refln.index_h
_datatype: Integer
_unit: none
comment: The index of a reciprocal space vector.
subclass of: Integer
alternative label: _refln_index_h
alternative label: refln_index_h

refln.index_k
type: Class
_name: _refln.index_k
_datatype: Integer
_unit: none
comment: The index of a reciprocal space vector.
subclass of: Integer
alternative label: _refln_index_k
alternative label: refln_index_k

refln.index_l
type: Class
_name: _refln.index_l
_datatype: Integer
_unit: none
comment: The index of a reciprocal space vector.
subclass of: Integer
alternative label: _refln_index_l
alternative label: refln_index_l

refln.intensity_calc
type: Class
_name: _refln.intensity_calc
_datatype: Real
_unit: none
comment: The intensity of the reflection calculated from the atom site data.
subclass of: Real
alternative label: _refln_intensity_calc
alternative label: refln_intensity_calc

refln.intensity_meas
type: Class
_name: _refln.intensity_meas
_datatype: Real
_unit: none
comment: The intensity of the reflection derived from the diffraction measurements.
subclass of: Real
alternative label: _refln_intensity_meas
alternative label: refln_intensity_meas

refln.intensity_meas_su
type: Class
_name: _refln.intensity_meas_su
_datatype: Real
_unit: none
comment: Standard uncertainty of the measured intensity.
subclass of: Real
alternative label: _refln.intensity_sigma
alternative label: _refln_intensity_meas_su
alternative label: _refln_intensity_sigma
alternative label: refln_intensity_meas_su

refln.mean_path_length_tbar
type: Class
_name: _refln.mean_path_length_tbar
_datatype: Real
_unit: millimetres
comment: Mean path length through the crystal for this diffraction vector.
subclass of: Real
alternative label: _refln_mean_path_length_tbar
alternative label: refln_mean_path_length_tbar

refln.phase_calc
type: Class
_name: _refln.phase_calc
_datatype: Real
_unit: degrees
comment: The phase of the calculated structure-factor.
subclass of: Real
alternative label: _refln_phase_calc
alternative label: refln_phase_calc

refln.phase_meas
type: Class
_name: _refln.phase_meas
_datatype: Real
_unit: degrees
comment: 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.
subclass of: Real
alternative label: _refln_phase_meas
alternative label: refln_phase_meas

refln.refinement_status
type: Class
_name: _refln.refinement_status
_datatype: Text
comment: Status code of reflection in the structure refinement process.
subclass of: Text
alternative label: _refln_refinement_status
alternative label: refln_refinement_status

refln.scale_group_code
type: Class
_name: _refln.scale_group_code
_datatype: Code
comment: Code identifying the scale (if there is more than one scale) used convert the measured structure factor to a common absolute value.
subclass of: Code
alternative label: _refln_scale_group_code
alternative label: refln_scale_group_code

refln.sin_theta_over_lambda
type: Class
_name: _refln.sin_theta_over_lambda
_datatype: Real
_unit: reciprocal_angstroms
comment: The (sin theta)/lambda value for this reflection.
subclass of: Real
alternative label: _refln.sint_over_lambda
alternative label: _refln_sin_theta_over_lambda
alternative label: _refln_sint/lambda
alternative label: refln_sin_theta_over_lambda

refln.symmetry_epsilon
type: Class
_name: _refln.symmetry_epsilon
_datatype: Integer
_unit: none
comment: The symmetry reinforcement factor corresponding to the number of times the reflection indices are generated identically from the space-group symmetry operations.
subclass of: Integer
alternative label: _refln_symmetry_epsilon
alternative label: refln_symmetry_epsilon

refln.symmetry_multiplicity
type: Class
_name: _refln.symmetry_multiplicity
_datatype: Integer
_unit: none
comment: 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.
subclass of: Integer
alternative label: _refln_symmetry_multiplicity
alternative label: refln_symmetry_multiplicity

refln.wavelength
type: Class
_name: _refln.wavelength
_datatype: Real
_unit: angstroms
comment: 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.
subclass of: Real
alternative label: _refln_wavelength
alternative label: refln_wavelength

refln.wavelength_id
type: Class
_name: _refln.wavelength_id
_datatype: Code
comment: Code identifying the wavelength in DIFFRN_RADIATION_WAVELENGTH list.
subclass of: Code
alternative label: _refln_wavelength_id
alternative label: refln_wavelength_id

reflns.Friedel_coverage
type: Class
_name: _reflns.Friedel_coverage
_datatype: Real
_unit: none
comment: 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.
subclass of: Real
alternative label: _reflns_Friedel_coverage
alternative label: reflns_Friedel_coverage

reflns.Friedel_fraction_full
type: Class
_name: _reflns.Friedel_fraction_full
_datatype: Real
_unit: none
comment: 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 '.'
subclass of: Real
alternative label: _reflns_Friedel_fraction_full
alternative label: reflns_Friedel_fraction_full

reflns.Friedel_fraction_max
type: Class
_name: _reflns.Friedel_fraction_max
_datatype: Real
_unit: none
comment: 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 '.'
subclass of: Real
alternative label: _reflns_Friedel_fraction_max
alternative label: reflns_Friedel_fraction_max

reflns.apply_dispersion_to_Fcalc
type: Class
_name: _reflns.apply_dispersion_to_Fcalc
_datatype: Text
comment: Yes or No flag on whether the anomalous dispersion scattering components will be applied in the F complex calculation. See _refln.F_complex
subclass of: Text
alternative label: reflns_apply_dispersion_to_Fcalc

reflns_class.R_Fsqd_factor
type: Class
_name: _reflns_class.R_Fsqd_factor
_datatype: Real
_unit: none
comment: 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
subclass of: Real
alternative label: _reflns_class_R_Fsqd_factor
alternative label: reflns_class_R_Fsqd_factor

reflns_class.R_I_factor
type: Class
_name: _reflns_class.R_I_factor
_datatype: Real
_unit: none
comment: 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
subclass of: Real
alternative label: _reflns_class_R_I_factor
alternative label: reflns_class_R_I_factor

reflns_class.R_factor_all
type: Class
_name: _reflns_class.R_factor_all
_datatype: Real
_unit: none
comment: 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
subclass of: Real
alternative label: _reflns_class_R_factor_all
alternative label: reflns_class_R_factor_all

reflns_class.R_factor_gt
type: Class
_name: _reflns_class.R_factor_gt
_datatype: Real
_unit: none
comment: 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
subclass of: Real
alternative label: _reflns_class_R_factor_gt
alternative label: _reflns_class_R_factor_observed
alternative label: reflns_class_R_factor_gt

reflns_class.code
type: Class
_name: _reflns_class.code
_datatype: Code
example: c1
comment: Code identifying a reflection class.
subclass of: Code
alternative label: _reflns_class_code
alternative label: reflns_class_code

reflns_class.d_res_high
type: Class
_name: _reflns_class.d_res_high
_datatype: Real
_unit: angstroms
comment: Highest resolution for the reflections in this class. This corresponds to the smallest interplanar d value.
subclass of: Real
alternative label: _reflns_class_d_res_high
alternative label: reflns_class_d_res_high

reflns_class.d_res_low
type: Class
_name: _reflns_class.d_res_low
_datatype: Real
_unit: angstroms
comment: Lowest resolution for the reflections in this class. This corresponds to the largest interplanar d value.
subclass of: Real
alternative label: _reflns_class_d_res_low
alternative label: reflns_class_d_res_low

reflns_class.description
type: Class
_name: _reflns_class.description
_datatype: Text
example: H0L0 common projection reflections
comment: Description of a reflection class.
subclass of: Text
alternative label: _reflns_class_description
alternative label: reflns_class_description

reflns_class.number_gt
type: Class
_name: _reflns_class.number_gt
_datatype: Integer
_unit: none
comment: Count of reflections in this REFLN class (not the DIFFRN_REFLN set) which are significantly intense (see _reflns.threshold_expression). It may include Friedel equivalent reflections (i.e. those which are equivalent under the Laue symmetry but inequivalent under the crystal class), depending to the nature of the structure and the procedures used.
subclass of: Integer
alternative label: _reflns_class_number_gt
alternative label: _reflns_class_number_observed
alternative label: reflns_class_number_gt

reflns_class.number_total
type: Class
_name: _reflns_class.number_total
_datatype: Integer
_unit: none
comment: Count of reflections in this REFLN class (not the DIFFRN_REFLN set). It may include Friedel equivalent reflections (those which are equivalent under the Laue symmetry but inequivalent under the crystal class), depending to the nature of the structure and the procedures used.
subclass of: Integer
alternative label: _reflns_class_number_total
alternative label: reflns_class_number_total

reflns_class.wR_factor_all
type: Class
_name: _reflns_class.wR_factor_all
_datatype: Real
_unit: none
comment: 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.
subclass of: Real
alternative label: _reflns_class_wR_factor_all
alternative label: reflns_class_wR_factor_all

reflns.d_resolution_high
type: Class
_name: _reflns.d_resolution_high
_datatype: Real
_unit: angstroms
comment: Highest resolution for the final REFLN data set. This corresponds to the smallest interplanar d value.
subclass of: Real
alternative label: _reflns_d_resolution_high
alternative label: reflns_d_resolution_high

reflns.d_resolution_low
type: Class
_name: _reflns.d_resolution_low
_datatype: Real
_unit: angstroms
comment: Lowest resolution for the final REFLN data set. This corresponds to the largest interplanar d value.
subclass of: Real
alternative label: _reflns_d_resolution_low
alternative label: reflns_d_resolution_low

reflns.limit_h_max
type: Class
_name: _reflns.limit_h_max
_datatype: Integer
_unit: none
comment: The index of a reciprocal space vector.
subclass of: Integer
alternative label: _reflns_limit_h_max
alternative label: reflns_limit_h_max

reflns.limit_h_min
type: Class
_name: _reflns.limit_h_min
_datatype: Integer
_unit: none
comment: The index of a reciprocal space vector.
subclass of: Integer
alternative label: _reflns_limit_h_min
alternative label: reflns_limit_h_min

reflns.limit_k_max
type: Class
_name: _reflns.limit_k_max
_datatype: Integer
_unit: none
comment: The index of a reciprocal space vector.
subclass of: Integer
alternative label: _reflns_limit_k_max
alternative label: reflns_limit_k_max

reflns.limit_k_min
type: Class
_name: _reflns.limit_k_min
_datatype: Integer
_unit: none
comment: The index of a reciprocal space vector.
subclass of: Integer
alternative label: _reflns_limit_k_min
alternative label: reflns_limit_k_min

reflns.limit_l_max
type: Class
_name: _reflns.limit_l_max
_datatype: Integer
_unit: none
comment: The index of a reciprocal space vector.
subclass of: Integer
alternative label: _reflns_limit_l_max
alternative label: reflns_limit_l_max

reflns.limit_l_min
type: Class
_name: _reflns.limit_l_min
_datatype: Integer
_unit: none
comment: The index of a reciprocal space vector.
subclass of: Integer
alternative label: _reflns_limit_l_min
alternative label: reflns_limit_l_min

reflns.limit_max
type: Class
_dimension: [3]
_name: _reflns.limit_max
_datatype: Real
_unit: none
comment: Maximum Miller indices of refined diffraction reflections.
subclass of: Shape3RealMatrix
alternative label: reflns_limit_max

reflns.limit_min
type: Class
_dimension: [3]
_name: _reflns.limit_min
_datatype: Real
_unit: none
comment: Minimum Miller indices of refined diffraction reflections.
subclass of: Shape3RealMatrix
alternative label: reflns_limit_min

reflns.number_gt
type: Class
_name: _reflns.number_gt
_datatype: Integer
_unit: none
comment: Count of reflections in the REFLN set (not the DIFFRN_REFLN set) which are significantly intense (see _reflns.threshold_expression). It may include Friedel equivalent reflections (i.e. those which are equivalent under the Laue symmetry but inequivalent under the crystal class), depending to the nature of the structure and the procedures used.
subclass of: Integer
alternative label: _reflns.number_obs
alternative label: _reflns_number_gt
alternative label: _reflns_number_obs
alternative label: _reflns_number_observed
alternative label: reflns_number_gt

reflns.number_total
type: Class
_name: _reflns.number_total
_datatype: Integer
_unit: none
comment: Number of reflections in the REFLN set (not the DIFFRN_REFLN set). It may include Friedel equivalent reflections (i.e. those which are equivalent under the Laue symmetry but inequivalent under the crystal class), depending to the nature of the structure and the procedures used.
subclass of: Integer
alternative label: _reflns.number_all
alternative label: _reflns_number_all
alternative label: _reflns_number_total
alternative label: reflns_number_total

reflns_scale.group_code
type: Class
_name: _reflns_scale.group_code
_datatype: Code
comment: Code identifying a reflection scale group. These names need not correspond to _diffrn_scale_group.code names.
subclass of: Code
alternative label: _reflns_scale_group_code
alternative label: reflns_scale_group_code

reflns_scale.meas_F
type: Class
_name: _reflns_scale.meas_F
_datatype: Real
_unit: none
comment: Structure factor scale for this scale group.
subclass of: Real
alternative label: _reflns_scale_meas_F
alternative label: reflns_scale_meas_F

reflns_scale.meas_F_squared
type: Class
_name: _reflns_scale.meas_F_squared
_datatype: Real
_unit: none
comment: Structure factor squared scale for this scale group.
subclass of: Real
alternative label: _reflns_scale_meas_F_squared
alternative label: reflns_scale_meas_F_squared

reflns_scale.meas_intensity
type: Class
_name: _reflns_scale.meas_intensity
_datatype: Real
_unit: none
comment: Net intensity scale for this scale group.
subclass of: Real
alternative label: _reflns_scale_meas_intensity
alternative label: reflns_scale_meas_intensity

reflns_shell.Rmerge_F_all
type: Class
_name: _reflns_shell.Rmerge_F_all
_datatype: Real
_unit: none
comment: Rmerge(F) for all reflections in a given shell. sum~i~ ( sum~j~ | F~j~ - <F> | ) Rmerge(F) = -------------------------------- sum~i~ ( sum~j~ <F> ) F~j~ = the amplitude of the jth observation of reflection i <F> = the mean of the amplitudes of all observations of reflection i sum~i~ is taken over all reflections sum~j~ is taken over all observations of each reflection.
subclass of: Real
alternative label: _reflns_shell_Rmerge_F_all
alternative label: reflns_shell_Rmerge_F_all

reflns_shell.Rmerge_F_gt
type: Class
_name: _reflns_shell.Rmerge_F_gt
_datatype: Real
_unit: none
comment: 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.
subclass of: Real
alternative label: _reflns_shell.Rmerge_F_obs
alternative label: _reflns_shell_Rmerge_F_gt
alternative label: _reflns_shell_Rmerge_F_obs
alternative label: reflns_shell_Rmerge_F_gt

reflns_shell.Rmerge_I_all
type: Class
_name: _reflns_shell.Rmerge_I_all
_datatype: Real
_unit: none
comment: 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.
subclass of: Real
alternative label: _reflns_shell_Rmerge_I_all
alternative label: reflns_shell_Rmerge_I_all

reflns_shell.Rmerge_I_gt
type: Class
_name: _reflns_shell.Rmerge_I_gt
_datatype: Real
_unit: none
comment: 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.
subclass of: Real
alternative label: _reflns_shell.Rmerge_I_obs
alternative label: _reflns_shell_Rmerge_I_gt
alternative label: _reflns_shell_Rmerge_I_obs
alternative label: reflns_shell_Rmerge_I_gt

reflns_shell.d_res_high
type: Class
_name: _reflns_shell.d_res_high
_datatype: Real
_unit: angstroms
comment: Highest resolution for the reflections in this shell. This corresponds to the smallest interplanar d value.
subclass of: Real
alternative label: _reflns_shell_d_res_high
alternative label: reflns_shell_d_res_high

reflns_shell.d_res_limits
type: Class
_dimension: [2]
_name: _reflns_shell.d_res_limits
_datatype: Real
_unit: angstroms
comment: Resolution for the reflections in this shell stored as the list of lowest and highest values. This is the category key.
subclass of: Restriction
  on property: hasSpatialDirectPart
  some values from: Real
subclass of: List
alternative label: reflns_shell_d_res_limits

reflns_shell.d_res_low
type: Class
_name: _reflns_shell.d_res_low
_datatype: Real
_unit: angstroms
comment: Lowest resolution for the reflections in this shell. This corresponds to the largest interplanar d value.
subclass of: Real
alternative label: _reflns_shell_d_res_low
alternative label: reflns_shell_d_res_low

reflns_shell.meanI_over_suI_all
type: Class
_name: _reflns_shell.meanI_over_suI_all
_datatype: Real
_unit: none
comment: Ratio of the mean intensity in a shell to the mean standard uncertainty of the intensities in the shell.
subclass of: Real
alternative label: _reflns_shell.meanI_over_sigI_all
alternative label: _reflns_shell.meanI_over_uI_all
alternative label: _reflns_shell_meanI_over_sigI_all
alternative label: _reflns_shell_meanI_over_uI_all
alternative label: reflns_shell_meanI_over_suI_all

reflns_shell.meanI_over_suI_gt
type: Class
_name: _reflns_shell.meanI_over_suI_gt
_datatype: Real
_unit: none
comment: 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.
subclass of: Real
alternative label: _reflns_shell.meanI_over_sigI_gt
alternative label: _reflns_shell.meanI_over_sigI_obs
alternative label: _reflns_shell.meanI_over_uI_gt
alternative label: _reflns_shell_meanI_over_sigI_gt
alternative label: _reflns_shell_meanI_over_sigI_obs
alternative label: _reflns_shell_meanI_over_uI_gt
alternative label: reflns_shell_meanI_over_suI_gt

reflns_shell.number_measured_all
type: Class
_name: _reflns_shell.number_measured_all
_datatype: Integer
_unit: none
comment: Total count of reflections measured for this resolution shell.
subclass of: Integer
alternative label: _reflns_shell_number_measured_all
alternative label: reflns_shell_number_measured_all

reflns_shell.number_measured_gt
type: Class
_name: _reflns_shell.number_measured_gt
_datatype: Integer
_unit: none
comment: Number of reflections measured for this resolution shell which are significantly intense (see _reflns.threshold_expression).
subclass of: Integer
alternative label: _reflns_shell.number_measured_obs
alternative label: _reflns_shell_number_measured_gt
alternative label: _reflns_shell_number_measured_obs
alternative label: reflns_shell_number_measured_gt

reflns_shell.number_possible
type: Class
_name: _reflns_shell.number_possible
_datatype: Integer
_unit: none
comment: Count of symmetry-unique reflections possible in this reflection shell.
subclass of: Integer
alternative label: _reflns_shell.number_possible_all
alternative label: _reflns_shell_number_possible
alternative label: reflns_shell_number_possible

reflns_shell.number_unique_all
type: Class
_name: _reflns_shell.number_unique_all
_datatype: Integer
_unit: none
comment: Count of symmetry-unique reflections present in this reflection shell.
subclass of: Integer
alternative label: _reflns_shell_number_unique_all
alternative label: reflns_shell_number_unique_all

reflns_shell.number_unique_gt
type: Class
_name: _reflns_shell.number_unique_gt
_datatype: Integer
_unit: none
comment: Number of symmetry-unique reflections present in this reflection shell which are significantly intense (see _reflns.threshold_expression).
subclass of: Integer
alternative label: _reflns_shell.number_unique_obs
alternative label: _reflns_shell_number_unique_gt
alternative label: _reflns_shell_number_unique_obs
alternative label: reflns_shell_number_unique_gt

reflns_shell.percent_possible_all
type: Class
_name: _reflns_shell.percent_possible_all
_datatype: Real
_unit: none
comment: Percentage of reflections present in this shell over that possible.
subclass of: Real
alternative label: _reflns_shell_percent_possible_all
alternative label: reflns_shell_percent_possible_all

reflns_shell.percent_possible_gt
type: Class
_name: _reflns_shell.percent_possible_gt
_datatype: Real
_unit: none
comment: Percentage of reflections present in this shell which are significantly intense (see _reflns.threshold_expression), over that possible.
subclass of: Real
alternative label: _reflns_shell.percent_possible_obs
alternative label: _reflns_shell_percent_possible_gt
alternative label: _reflns_shell_percent_possible_obs
alternative label: reflns_shell_percent_possible_gt

reflns.special_details
type: Class
_name: _reflns.special_details
_datatype: Text
comment: 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.
subclass of: Text
alternative label: _reflns.details
alternative label: _reflns_special_details
alternative label: reflns_special_details

reflns.threshold_expression
type: Class
_name: _reflns.threshold_expression
_datatype: Text
example: I>2u(I)
comment: 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.
subclass of: Text
alternative label: _reflns.observed_criterion
alternative label: _reflns_observed_criterion
alternative label: _reflns_threshold_expression
alternative label: reflns_threshold_expression

space_group.Bravais_type
type: Class
_name: _space_group.Bravais_type
_datatype: Text
example: aP
example: triclinic (anorthic) primitive lattice
comment: 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.
subclass of: Text
alternative label: space_group_Bravais_type

space_group.IT_coordinate_system_code
type: Class
_name: _space_group.IT_coordinate_system_code
_datatype: Text
comment: 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.
subclass of: Text
alternative label: space_group_IT_coordinate_system_code

space_group.IT_number
type: Class
_name: _space_group.IT_number
_datatype: Integer
_unit: none
comment: 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.
subclass of: Integer
alternative label: _space_group_IT_number
alternative label: _symmetry.Int_Tables_number
alternative label: _symmetry_Int_Tables_number
alternative label: space_group_IT_number

space_group.Laue_class
type: Class
_name: _space_group.Laue_class
_datatype: Text
comment: 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.
subclass of: Text
alternative label: space_group_Laue_class

space_group.Patterson_name_H-M
type: Class
_name: _space_group.Patterson_name_H-M
_datatype: Text
example: C 2/m
example: C m m m
example: F m -3
example: F m -3 m
example: F m m m
example: I 4/m
example: I 4/m m m
example: I m -3
example: I m -3 m
example: I m m m
example: P -1
example: P -3
example: P -3 1 m
example: P -3 m 1
example: P 2/m
example: P 4/m
example: P 4/m m m
example: P 6/m
example: P 6/m m m
example: P m -3
example: P m -3 m
example: P m m m
example: R -3
example: R -3 m
comment: 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.
subclass of: Text
alternative label: space_group_Patterson_name_H-M

space_group.centring_type
type: Class
_name: _space_group.centring_type
_datatype: Text
comment: Symbol for the lattice centring. This symbol may be dependent on the coordinate system chosen.
subclass of: Text
alternative label: space_group_centring_type

space_group.crystal_system
type: Class
_name: _space_group.crystal_system
_datatype: Text
comment: 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.
subclass of: Text
alternative label: _space_group_crystal_system
alternative label: space_group_crystal_system

space_group_generator.key
type: Class
_name: _space_group_generator.key
_datatype: Code
comment: Arbitrary identifier for each entry in the _space_group_generator.xyz list.
subclass of: Code
alternative label: space_group_generator_key

space_group_generator.xyz
type: Class
_name: _space_group_generator.xyz
_datatype: Code
example: c glide reflection through the plane (x,1/4,z) chosen as one of the generators of the space group
example: x,1/2-y,1/2+z
comment: 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.
subclass of: Code
alternative label: space_group_generator_xyz

space_group.multiplicity
type: Class
_name: _space_group.multiplicity
_datatype: Integer
_unit: none
comment: Number of unique symmetry elements in the space group.
subclass of: Integer
alternative label: space_group_multiplicity

space_group.name_H-M_alt
type: Class
_name: _space_group.name_H-M_alt
_datatype: Text
example: P 1 21/m 1
example: P 2/n 2/n 2/n (origin at -1)
example: R -3 2/m
example: space group No. 10
example: space group No. 166 rhomb
example: space group No. 48 origin 2
comment: _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.
subclass of: Text
alternative label: _space_group_name_H-M_alt
alternative label: space_group_name_H-M_alt

space_group.name_H-M_alt_description
type: Class
_name: _space_group.name_H-M_alt_description
_datatype: Text
comment: A free-text description of the code appearing in _space_group.name_H-M_alt.
subclass of: Text
alternative label: space_group_name_H-M_alt_description

space_group.name_H-M_full
type: Class
_name: _space_group.name_H-M_full
_datatype: Text
example: P 21/n 21/m 21/a
example: full symbol for Pnma
comment: 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.
subclass of: Text
alternative label: _symmetry.space_group_name_H-M
alternative label: _symmetry_space_group_name_H-M
alternative label: space_group_name_H-M_full

space_group.name_H-M_ref
type: Class
_name: _space_group.name_H-M_ref
_datatype: Code
comment: The short international Hermann-Mauguin space-group symbol as defined in Section 2.2.3 and given as the first item of each space-group table in Part 7 of International Tables for Crystallography Volume A (2002). Each component of the space-group name is separated by a space or an underscore character. The use of a space is strongly recommended. The underscore is only retained because it was used in old CIFs. It should not be used in new CIFs. Subscripts should appear without special symbols. Bars should be given as negative signs before the numbers to which they apply. The short international Hermann-Mauguin symbol determines the space-group type uniquely. However, the space-group type is better described using _space_group.IT_number or _space_group.name_Schoenflies. The short international Hermann-Mauguin symbol contains no information on the choice of basis or origin. To define the setting uniquely use _space_group.name_Hall, or list the symmetry operations or generators. _space_group.name_H-M_alt may be used to give the Hermann-Mauguin symbol corresponding to the setting used. In the enumeration list, each possible value is identified by space-group number and Schoenflies symbol. Ref: International Tables for Crystallography (2002). Volume A, Space-group symmetry, edited by Th. Hahn, 5th ed. Dordrecht: Kluwer Academic Publishers.
subclass of: Code
alternative label: space_group_name_H-M_ref

space_group.name_Hall
type: Class
_name: _space_group.name_Hall
_datatype: Text
example: -R 3 2"
example: P 2ac 2n
example: P 61 2 2 (0 0 -1)
comment: 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]
subclass of: Text
alternative label: _space_group_name_Hall
alternative label: _symmetry.space_group_name_Hall
alternative label: _symmetry_space_group_name_Hall
alternative label: space_group_name_Hall

space_group.name_Schoenflies
type: Class
_name: _space_group.name_Schoenflies
_datatype: Code
example: C2h.5
example: Schoenflies symbol for space group No. 14
comment: 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.
subclass of: Code
alternative label: space_group_name_Schoenflies

space_group.point_group_H-M
type: Class
_name: _space_group.point_group_H-M
_datatype: Text
example: -4
example: 4/m
comment: 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.
subclass of: Text
alternative label: space_group_point_group_H-M

space_group_symop.R
type: Class
_dimension: [3,3]
_name: _space_group_symop.R
_datatype: Real
comment: A matrix containing the symmetry rotation operations of a space group | r11 r12 r13 | R = | r21 r22 r23 | | r31 r32 r33 |
subclass of: Shape3x3RealMatrix
alternative label: space_group_symop_R

space_group_symop.RT
type: Class
_dimension: [3,3]
_name: _space_group_symop.RT
_datatype: Real
_unit: none
comment: 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 |
subclass of: Shape3x3RealMatrix
alternative label: space_group_symop_RT

space_group_symop.Seitz_matrix
type: Class
_dimension: [4,4]
_name: _space_group_symop.Seitz_matrix
_datatype: Real
_unit: none
comment: 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 |
subclass of: Shape4x4RealMatrix
alternative label: space_group_symop_Seitz_matrix

space_group_symop.T
type: Class
_dimension: [3]
_name: _space_group_symop.T
_datatype: Real
_unit: none
comment: A vector containing the symmetry translation operations of a space group.
subclass of: Shape3RealMatrix
alternative label: space_group_symop_T

space_group_symop.id
type: Class
_name: _space_group_symop.id
_datatype: Integer
_unit: none
comment: 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.
subclass of: Integer
alternative label: _space_group_symop_id
alternative label: _symmetry_equiv.pos_site_id
alternative label: _symmetry_equiv_pos_site_id
alternative label: space_group_symop_id

space_group_symop.operation_description
type: Class
_name: _space_group_symop.operation_description
_datatype: Text
comment: An optional text description of a particular symmetry operation of the space group.
subclass of: Text
alternative label: space_group_symop_operation_description

space_group_symop.operation_xyz
type: Class
_name: _space_group_symop.operation_xyz
_datatype: Text
example: glide reflection through the plane (x,1/4,z) with glide vector (1/2)c
example: x,1/2-y,1/2+z
comment: 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.
subclass of: Text
alternative label: _space_group_symop_operation_xyz
alternative label: _symmetry_equiv.pos_as_xyz
alternative label: _symmetry_equiv_pos_as_xyz
alternative label: space_group_symop_operation_xyz

symmetry.cell_setting
type: Class
_name: _symmetry.cell_setting
_datatype: Text
comment: This dataname should not be used and is DEPRECATED as it is ambiguous. The original definition is as follows: The cell settings for this space-group symmetry.
subclass of: Text
alternative label: _symmetry_cell_setting
alternative label: symmetry_cell_setting

valence_param.B
type: Class
_name: _valence_param.B
_datatype: Real
_unit: angstroms
comment: The bond valence parameter B used in the expression s = exp[(Ro - R)/B] where s is the valence of bond length R.
subclass of: Real
alternative label: _valence_param_B
alternative label: valence_param_B

valence_param.Ro
type: Class
_name: _valence_param.Ro
_datatype: Real
_unit: angstroms
comment: The bond valence parameter Ro used in the expression s = exp[(Ro - R)/B] where s is the valence of bond length R.
subclass of: Real
alternative label: _valence_param_Ro
alternative label: valence_param_Ro

valence_param.atom_1
type: Class
_name: _valence_param.atom_1
_datatype: Code
comment: Atom type symbol for atom 1 forming a bond whose valence parameters are given in this category.
subclass of: Code
alternative label: _valence_param_atom_1
alternative label: valence_param_atom_1

valence_param.atom_1_valence
type: Class
_name: _valence_param.atom_1_valence
_datatype: Real
_unit: none
comment: The formal charge of the atom 1 whose bond valence parameters are given in this category.
subclass of: Real
alternative label: _valence_param_atom_1_valence
alternative label: valence_param_atom_1_valence

valence_param.atom_2
type: Class
_name: _valence_param.atom_2
_datatype: Code
comment: Atom type symbol for atom 2 forming a bond whose valence parameters are given in this category.
subclass of: Code
alternative label: _valence_param_atom_2
alternative label: valence_param_atom_2

valence_param.atom_2_valence
type: Class
_name: _valence_param.atom_2_valence
_datatype: Real
_unit: none
comment: The formal charge of the atom 2 whose bond valence parameters are given in this category.
subclass of: Real
alternative label: _valence_param_atom_2_valence
alternative label: valence_param_atom_2_valence

valence_param.details
type: Class
_name: _valence_param.details
_datatype: Text
comment: Details of valence parameters of stated bond.
subclass of: Text
alternative label: _valence_param_details
alternative label: valence_param_details

valence_param.id
type: Class
_name: _valence_param.id
_datatype: Integer
_unit: none
comment: Unique index loop number of the valence parameter loop.
subclass of: Integer
alternative label: _valence_param_id
alternative label: valence_param_id

valence_param.ref_id
type: Class
_name: _valence_param.ref_id
_datatype: Code
comment: Code linking parameters to the key _valence_ref.id key in the reference list in category VALENCE_REF.
subclass of: Code
alternative label: _valence_param_ref_id
alternative label: valence_param_ref_id

valence_ref.id
type: Class
_name: _valence_ref.id
_datatype: Code
comment: Unique loop code of the valence references.
subclass of: Code
alternative label: _valence_ref_id
alternative label: valence_ref_id

valence_ref.reference
type: Class
_name: _valence_ref.reference
_datatype: Text
comment: Literature reference from which the valence parameters identified by _valence_param.id were taken.
subclass of: Text
alternative label: _valence_ref_reference
alternative label: valence_ref_reference

DATA_ITEMS
type: Class
comment: A row, column or function in a table.
subclass of: DDL_CONCEPT

Table
type: Class
comment: An unordered set of id:value elements.
subclass of: Restriction
  on property: hasSpatialPart
  some values from: Single
subclass of: DATA_VALUE

Tag
type: Class
comment: Case-insensitive CIF2 character sequence with leading underscore and no ASCII whitespace.
subclass of: Code

hasNumericalData
type: DatatypeProperty
sub property of: topDataProperty

hasSymbolData
type: DatatypeProperty
range: string
sub property of: topDataProperty

Array
type: Class
comment: Ordered set of values of the same type. Operations across arrays are equivalent to operations across elements of the Array.
subclass of: Restriction
  on property: hasSpatialPart
  some values from: Single
subclass of: DATA_VALUE

CIF
type: Class
comment: the class of all data represented using the CIF dictionaries.

Datetime
type: Class
comment: A timestamp. Text formats must use date-time or full-date productions of RFC 3339 ABNF.
subclass of: Restriction
  on data range: dateTime
  on property: hasDateTimeData
  qualified cardinality: 1
subclass of: Single

Complex
type: Class
comment: A complex number.
subclass of: Restriction
  on class: Imag
  on property: hasSpatialDirectPart
  qualified cardinality: 1
subclass of: Restriction
  on class: Real
  on property: hasSpatialDirectPart
  qualified cardinality: 1
subclass of: Single

DDL_CONCEPT
type: Class
comment: The class of concepts defined in the dictionary definition language.
subclass of: CIF

Implied
type: Class
comment: Implied by the context of the attribute.
subclass of: Single

Matrix
type: Class
comment: Ordered set of numerical values for a tensor. Tensor operations such as dot and cross products, are valid cross matrix objects. A matrix with a single dimension is interpreted as a row or column vector as required.
subclass of: Restriction
  on property: hasSpatialPart
  some values from: Single
subclass of: DATA_VALUE

Shape3IntegerMatrix
type: Class
subclass of: Restriction
  on class: Integer
  on property: hasSpatialDirectPart
  qualified cardinality: 3
subclass of: Matrix

DATA_VALUE
type: Class
comment: Data items correspond to a type. Its individuals are the actual data strings or numbers.
subclass of: DDL_CONCEPT
alternative label: _type

List
type: Class
comment: Ordered set of values. Elements need not be of same contents type.
subclass of: Restriction
  on property: hasSpatialDirectPart
  some values from: Single
subclass of: DATA_VALUE

Single
type: Class
comment: Single value.
subclass of: DATA_VALUE

Shape3x3RealMatrix
type: Class
subclass of: Restriction
  on class: Shape3RealMatrix
  on property: hasSpatialDirectPart
  qualified cardinality: 3
subclass of: Matrix

Shape3RealMatrix
type: Class
subclass of: Restriction
  on class: Real
  on property: hasSpatialDirectPart
  qualified cardinality: 3
subclass of: Matrix

Date
type: Class
comment: ISO standard date format <yyyy>-<mm>- .
subclass of: Datetime
deprecated: Use DateTime for all new dictionaries.

Symop
type: Class
comment: A string composed of an integer optionally followed by an underscore or space and three or more digits.
subclass of: Text

CATEGORY
type: Class
comment: A superclass of CIF categories used to categorize data items. Only data items belonging to the same category can be placed in the same table.
subclass of: DDL_CONCEPT
alternative label: CIF_CATEGORIZED

ROW
type: Class
comment: Represents a single row in a table with data items as direct parts.
subclass of: Restriction
  on property: hasSpatialDirectPart
  some values from: DATA_VALUE
subclass of: DATA_ITEMS

TABLE
type: Class
example: Syntactically a table instance in a CIF file may be written as loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 -x,-y,-z 3 -x,1/2+y,1/2-z 4 x,1/2-y,1/2+z but the actual TABLE individual is just the data rows: 1 x,y,z 2 -x,-y,-z 3 -x,1/2+y,1/2-z 4 x,1/2-y,1/2+z
comment: Represent a table with rows as spatial direct parts.
comment: The syntax of individual tables starts with the 'loop_' keyword followed by the name of the data items and then the actual data.
subclass of: Restriction
  on property: hasSpatialDirectPart
  some values from: ROW
subclass of: DDL_CONCEPT

hasSpatialPart
type: ObjectProperty
type: TransitiveProperty
comment: A part of a whole.
comment: In a 4D mereology, 'hasSpatialPart' is a relation that isolates a proper part that extends itself in time within the overall lifetime of the whole, without covering the full spatial extension of the 4D whole (i.e. is not a temporal part).

Integer
type: Class
comment: Positive or negative integer number.
subclass of: Restriction
  on data range: integer
  on property: hasIntegerData
  qualified cardinality: 1
subclass of: Single

Code
type: Class
comment: Case-insensitive sequence of CIF2 characters containing no ASCII whitespace.
subclass of: Restriction
  on data range: string
  on property: hasSymbolData
  qualified cardinality: 1
subclass of: Single

Text
type: Class
comment: Case-sensitive sequence of CIF2 characters.
subclass of: Restriction
  on data range: string
  on property: hasSymbolData
  qualified cardinality: 1
subclass of: Single

Real
type: Class
comment: Floating-point real number.
subclass of: Restriction
  on data range: double
  on property: hasFloatData
  qualified cardinality: 1
subclass of: Single

hasSpatialDirectPart
type: AsymmetricProperty
type: InverseFunctionalProperty
type: IrreflexiveProperty
type: ObjectProperty
comment: A non-transitive spatial part.
comment: Direct parthood was first introduced in the European Materials & Modelling Ontology (EMMO). It allows to introduce a hierarchy of well-defined levels of granularity.
sub property of: hasSpatialPart

Restriction
max qualified cardinality: 1
on class: atom_site.Cartn_x_su
on property: hasSpatialDirectPart