International Tables for Crystallography (2006). Vol. G, ch. 3.2, pp. 92-116
https://doi.org/10.1107/97809553602060000734

Chapter 3.2. Classification and use of core data

Chapter index

absolute configuration 3.2.4.2.1
absorption correction 3.2.2.3
Acta Crystallographica 3.2.5.5, 3.2.5.5, 3.2.5.5
ambient conditions
coreCIF 3.2.2.2.1
apparatus
coreCIF 3.2.2.2.2
archiving 3.2.3.2.1, 3.2.5
area detectors
resolution of 3.2.2.2.4
ASCII 3.2.5.5
_atom_site_adp_type 3.2.4.1.1
_atom_site_aniso_label 3.2.4.1.1, 3.2.4.1.1, 3.2.4.1.1
_atom_site_attached_hydrogens 3.2.4.1.1
_atom_site_calc_flag 3.2.4.1.1
_atom_site_Cartn_x 3.2.4.1.1
_atom_site_Cartn_y 3.2.4.1.1
_atom_site_Cartn_z 3.2.4.1.1
_atom_site_chemical_conn_number 3.2.4.1.1
_atom_site_disorder_assembly 3.2.4.1.1
_atom_site_disorder_group 3.2.4.1.1
_atom_site_fract_x 3.2.4.3.1
_atom_site_fract_y 3.2.4.3.1
_atom_site_fract_z 3.2.4.3.1
_atom_site_occupancy 3.2.4.1.1, 3.2.4.1.1
_atom_site_refinement_flags 3.2.4.1.1
_atom_site_refinement_flags_adp 3.2.4.1.1
_atom_site_refinement_flags_posn 3.2.4.1.1
_atom_site_symmetry_multiplicity 3.2.4.1.1
_atom_site_type_symbol 3.2.4.1.1, 3.2.4.1.1, 3.2.4.1.1, 3.2.4.1.1
_atom_site_U_equiv_geom_mean 3.2.4.1.1
_atom_site_U_iso_or_equiv 3.2.4.1.1, 3.2.4.1.1
ATOM_SITE_ANISOTROP 3.2.4.1
_atom_sites_solution_hydrogens 3.2.3, 3.2.4.1.2
_atom_sites_solution_primary 3.2.3, 3.2.4.1.2
_atom_sites_solution_secondary 3.2.4.1.2
_atom_type_description 3.2.4.1.1
_atom_type_scat_versus_stol_list 3.2.4.1.3
_atom_type_symbol 3.2.4.1.1, 3.2.4.1.1, 3.2.4.1.3
atom properties
formal charge 3.2.4.5
atom sites
alternative category key (coreCIF) 3.2.4.1.1
anisotropic displacement parameters 3.2.4.1, 3.2.4.1.1, 3.2.4.1.1
atomic displacement parameters 3.2.4.1.1
attached hydrogen atoms 3.2.4.1.1
coreCIF 3.2.4.1
isotropic displacement parameters 3.2.4.1.1, 3.2.4.1.1
label 3.2.4.1.1
positional coordinates 3.2.4.1, 3.2.4.1.1, 3.2.4.1.1, 3.2.4.1.1
refinement conditions 3.2.4.1.1
symmetry 3.2.4.1.1
transformation matrix 3.2.4.1.1, 3.2.4.1.2
attenuator 3.2.2.2.2
scaling factor 3.2.2.2.2
_audit_block_code 3.2.6, 3.2.6, 3.2.6, 3.2.6, 3.2.6, 3.2.6
_audit_update_record 3.2.6
AUDIT_AUTHOR 3.2.6, 3.2.6, 3.2.6, 3.2.6
AUDIT_CONFORM 3.2.6, 3.2.6, 3.2.6
_audit_conform_dict_location 3.2.6
_audit_conform_dict_name 3.2.6
AUDIT_CONTACT_AUTHOR 3.2.6, 3.2.6, 3.2.6, 3.2.6
AUDIT_LINK 3.2.6, 3.2.6, 3.2.6, 3.2.6
axes
laboratory coordinate system 3.2.2.2.3
bibliographic information 3.2.5.4
block code
construction guidelines 3.2.6
bond angle 3.2.4.3.1, 3.2.4.3.1
bond distance 3.2.4.3.1, 3.2.4.3.1, 3.2.4.5
bond properties
coreCIF 3.2.4.2.2
bond type 3.2.4.2.2, 3.2.4.2.2
bond valence 3.2.4.5, 3.2.4.5, 3.2.4.5
Bragg R factor 3.2.3.1
category key
absence from coreCIF symmetry categories 3.2.4.4.1
alternative 3.2.4.1.1, 3.2.4.1.1
implicit components in geometry categories 3.2.4.3.1, 3.2.4.3.1
_cell_formula_units_Z 3.2.2.1, 3.2.4.2.1
_cell_volume 3.2.2.1
CELL_MEASUREMENT_REFLN 3.2.2.1, 3.2.2.1, 3.2.2.1
character set
allowed in CIF 3.2.5.5
_chemical_optical_rotation 3.2.4.2.1
_chemical_conn_atom_number 3.2.4.1.1, 3.2.4.1.1
_chemical_conn_bond_atom_2 3.2.4.1.1
CHEMICAL_FORMULA 3.2.4.2, 3.2.4.2.1, 3.2.4.2.1
_chemical_formula_analytical 3.2.4.2.1
_chemical_formula_iupac 3.2.4.2.1
_chemical_formula_moiety 3.2.4.2.1, 3.2.4.2.1, 3.2.4.2.1, 3.2.4.2.1
_chemical_formula_structural 3.2.4.2.1, 3.2.4.2.1
_chemical_formula_sum 3.2.4.2.1, 3.2.4.2.1
Chemical Abstracts Service 3.2.4.2.1
chemical diagram
two-dimensional (coreCIF) 3.2.4.2.2
chemical entity
coreCIF 3.2.4.2.2
chemical formula 3.2.4.2.1, 3.2.4.2.1
chemical structure
coreCIF 3.2.4.2.2
chemistry 3.2.4.1.1
coreCIF 3.2.4
CIF
integration of data and experimental metadata 3.2.2
CITATION_AUTHOR 3.2.5.1, 3.2.5.1, 3.2.5.1, 3.2.5.1
_citation_author_ordinal 3.2.5.1
CITATION_EDITOR 3.2.5.1, 3.2.5.1, 3.2.5.1, 3.2.5.1
_citation_editor_ordinal 3.2.5.1
citation
of database entries 3.2.5.3
of scientific literature 3.2.5.1, 3.2.5.1
of software 3.2.5.2, 3.2.5.2
collimation 3.2.2.2.2, 3.2.2.2.4
colour
crystal 3.2.2.3
Commission on Crystallographic Nomenclature 3.2.4.1.1
completeness 3.2.2.2.1
COMPUTING 3.2.5.2, 3.2.5.2, 3.2.5.2
_computing_structure_solution 3.2.3
coreCIF
atom properties 3.2.4
category groups 3.2.1.1
chemistry 3.2.4, 3.2.4.2.2
classification and use 3.2.1
data collection 3.2.2.2
dual formalism 3.2.1
embedded in mmCIF dictionary 3.2.1, 3.2.4.1
experimental measurements 3.2.2
list of categories A3.2.1.1
refinement 3.2.3.1
relationship to symCIF 3.2.4.4
structural model 3.2.4
structure analysis 3.2.3, 3.2.4
crystal
characterization 3.2.2.3
colour 3.2.2.3
faces 3.2.2.3
treatment 3.2.2.2.1
_database_CSD_history 3.2.5.3
DATABASE_2 3.2.5.3
database
entries 3.2.5.3
data block
history 3.2.6
intra-file relationship 3.2.6, 3.2.6
purpose 3.2.6
reference 3.2.6
uniqueness 3.2.6
data collection
coreCIF data items 3.2.2.2
data exchange standards
data value
default 3.2.2.2.1
DDL1 (Dictionary Definition Language)
_enumeration 3.2.4.1.1
DDL1
use in coreCIF 3.2.1
DDL2
use in core dictionary embedded in mmCIF 3.2.1
deadtime 3.2.2.2.4
decomposition temperature 3.2.4.2.1
dictionary
coreCIF 3.2.1
diffraction experiment
overview 3.2.2.2.1
diffraction point symmetry 3.2.2.2.1
diffractometer 3.2.2.2.3, 3.2.2.2.3
_diffrn_ambient_environment 3.2.2.2.1
_diffrn_ambient_temperature 3.2.2.2.1
_diffrn_ambient_temperature_lt 3.2.2.2.1
_diffrn_crystal_treatment 3.2.2.2.1
_diffrn_special_details 3.2.2.2.1
DIFFRN_ATTENUATOR 3.2.2.2, 3.2.2.2.2, 3.2.2.2.2
_diffrn_detector 3.2.2.2.4
_diffrn_detector_area_resol_mean 3.2.2.2.4
_diffrn_detector_details 3.2.2.2.4
_diffrn_detector_dtime 3.2.2.2.4, 3.2.2.2.4
DIFFRN_MEASUREMENT 3.2.2.2, 3.2.2.2.3, 3.2.2.2.3
_diffrn_measurement_method 3.2.2.2.3
DIFFRN_ORIENT_MATRIX 3.2.2.2, 3.2.2.2.3, 3.2.2.2.3
_diffrn_orient_matrix_type 3.2.2.2.3, 3.2.2.2.3
DIFFRN_ORIENT_REFLN 3.2.2.2, 3.2.2.2.3, 3.2.2.2.3
_diffrn_radiation_probe 3.2.2.2.2
_diffrn_radiation_type 3.2.2.2.2
_diffrn_radiation_xray_symbol 3.2.2.2.2
DIFFRN_RADIATION_WAVELENGTH 3.2.2.2, 3.2.2.2.2, 3.2.2.2.2
_diffrn_radiation_wavelength 3.2.2.2.1, 3.2.2.2.2
_diffrn_radiation_wavelength_id 3.2.2.2.2
_diffrn_refln_attenuator_code 3.2.2.2.2
_diffrn_refln_class_code 3.2.2.2.5, 3.2.2.2.5
_diffrn_refln_elapsed_time 3.2.2.2.5
_diffrn_refln_scale_group_code 3.2.2.2.5, 3.2.2.2.5, 3.2.2.3, 3.2.2.3
_diffrn_refln_standard_code 3.2.2.2.5
_diffrn_refln_wavelength_id 3.2.2.2.2
_diffrn_reflns_number 3.2.2.2.5, 3.2.2.2.5
_diffrn_reflns_theta_full 3.2.2.2.1
_diffrn_scale_group_code 3.2.2.2.5
_diffrn_scale_group_I_net 3.2.2.2.5
_diffrn_radiation_source 3.2.2.2.2
_diffrn_source 3.2.2.2.2
_diffrn_source_details 3.2.2.2.2
_diffrn_source_target 3.2.2.2.2, 3.2.2.2.2
DIFFRN_STANDARD_REFLN 3.2.2.2, 3.2.2.2.5, 3.2.2.2.5, 3.2.2.2.5
_diffrn_standard_refln_code 3.2.2.2.5
DIFFRN_STANDARDS 3.2.2.2, 3.2.2.2.5, 3.2.2.2.5, 3.2.2.2.5
dihedral angle 3.2.4.3.1
element symbol 3.2.4.1.3
experimental measurements
coreCIF data items 3.2.2
_exptl_special_details 3.2.2.3
EXPTL_CRYSTAL 3.2.2.3, 3.2.2.3, 3.2.2.3
_exptl_crystal_colour 3.2.2.3
_exptl_crystal_colour_lustre 3.2.2.3
_exptl_crystal_id 3.2.2.3, 3.2.2.3
_exptl_crystal_preparation 3.2.2.3
EXPTL_CRYSTAL_FACE 3.2.2.3, 3.2.2.3, 3.2.2.3
extinction 3.2.3.1
F(000) 3.2.2.3
formula, chemical 3.2.4.2.1, 3.2.4.2.1
Friedel equivalents 3.2.3.2.2, 3.2.3.2.2, 3.2.3.2.2
GEOM_ANGLE 3.2.4.3, 3.2.4.3.1
_geom_angle_publ_flag 3.2.4.3.1
_geom_bond_valence 3.2.4.5
GEOM_CONTACT 3.2.4.3, 3.2.4.3.1, 3.2.4.3.1
_geom_hbond_atom_site_label_H 3.2.4.3.1
GEOM_TORSION 3.2.4.3, 3.2.4.3.1, 3.2.4.3.1
geometry 3.2.4.3, 3.2.4.3.1
goniometer 3.2.2.2.3, 3.2.2.3
Hall space-group symbol 3.2.4.4.1, 3.2.4.4.2
Hermann–Mauguin symbol 3.2.4.4.1, 3.2.4.4.1, 3.2.4.4.2, 3.2.4.4.2
Hill convention for chemical formulae 3.2.4.2.1, 3.2.4.2.1
hydrogen bond 3.2.4.3.1, 3.2.4.3.1
incommensurate structures 3.2.3.2.2
index terms 3.2.5.4
inorganic structures, described by coreCIF 3.2.1
instrumentation
coreCIF 3.2.2.2.2
intensity measurement 3.2.2.2.5
excluded from refinement 3.2.3.2.1, 3.2.3.2.1, 3.2.3.2.1, 3.2.3.2.2
number used in refinement 3.2.3.2.2
process 3.2.2.2.1
processed 3.2.2.2.5
standard uncertainty 3.2.3.1
used in refinement 3.2.3.2
interatomic contacts 3.2.4.3.1, 3.2.4.3.1
intramolecular geometry 3.2.4.3.1, 3.2.4.3.1
_journal_name_full 3.2.5.4
_journal_page_first 3.2.5.4
_journal_page_last 3.2.5.4
_journal_volume 3.2.5.4
_journal_year 3.2.5.4
JOURNAL_INDEX 3.2.5.4, 3.2.5.4, 3.2.5.4
_journal_index_type 3.2.5.4
lattice centring 3.2.4.4.1
least-squares plane 3.2.4.3.1
melting point 3.2.4.2.1
metadata 3.2.2, 3.2.6
MIF
compared with coreCIF 3.2.4.2.2
monochromatization 3.2.2.2.2
mounting 3.2.2.2.3
multiplicity 3.2.4.1.1
occupancy 3.2.4.1.3
optical rotation 3.2.4.2.1, 3.2.4.2.1
orientation matrix 3.2.2.2.3, 3.2.2.2.3
parsing rules 3.2.4.3.1, 3.2.5.5
phasing 3.2.3
_publ_manuscript_text 3.2.5.5
_publ_section_comment 3.2.5.5
_publ_section_exptl_solution 3.2.3
_publ_section_references 3.2.5.1
PUBL_AUTHOR 3.2.5.5, 3.2.5.5, 3.2.5.5, 3.2.6
PUBL_MANUSCRIPT_INCL 3.2.5.5, 3.2.5.5
_publ_manuscript_incl_extra_item 3.2.5.5
publishing
contents of an article 3.2.5.5
data items (coreCIF) 3.2.5
radiation detector 3.2.2.2.4
radiation generator 3.2.2.2.2, 3.2.2.2.2
radiation
mean wavelength (Laue experiments) 3.2.3.2.1
polychromatic 3.2.2.2.2, 3.2.3.2.1
radiation source 3.2.2.2.2, 3.2.2.2.2
radiation type 3.2.2.2.2, 3.2.2.2.2, 3.2.2.2.2
radiation wavelength 3.2.2.2.1
redundancy 3.2.3.2.2, 3.2.4
_refine_ls_d_res_high 3.2.3.2.1
_refine_ls_d_res_low 3.2.3.2.1
_refine_ls_extinction_coef 3.2.3.1
_refine_ls_extinction_method 3.2.3.1
_refine_ls_hydrogen_treatment 3.2.3.1
_refine_ls_R_factor_all 3.2.3.1
_refine_ls_R_factor_gt 3.2.3.1
_refine_ls_structure_factor_coef 3.2.3.1
_refine_ls_weighting_details 3.2.3.1, 3.2.3.1
_refine_ls_weighting_scheme 3.2.3.1
_refine_ls_wR_factor_all 3.2.3.1
REFINE_LS_CLASS 3.2.3, 3.2.3.1, 3.2.3.1
_refine_ls_class_code 3.2.3.1
refinement
characteristics of individual reflections 3.2.3.2.1
constraints 3.2.4.1.1, 3.2.4.1.1
coreCIF data items 3.2.3.1
cycle 3.2.3.2.1
goodness of fit 3.2.3.1
number of reflections included in 3.2.3.2.2
of hydrogen atoms 3.2.3.1
restraints 3.2.4.1.1, 3.2.4.1.1
structure-factor coefficient 3.2.3.1, 3.2.3.1
weighted residual 3.2.3.1
weighting scheme 3.2.3.1
_refln_A_calc 3.2.3.2.1
_refln_B_calc 3.2.3.2.1
_refln_class_code 3.2.3.2.1, 3.2.3.2.2
_refln_F_calc 3.2.3.2.1
_refln_include_status 3.2.3.2.1, 3.2.3.2.1
_refln_intensity_calc 3.2.3.2.1
_refln_phase_calc 3.2.3.2.1
_refln_refinement_status 3.2.3.2.1
_refln_scale_group_code 3.2.3.2.1, 3.2.3.2.2
_refln_wavelength_id 3.2.3.2.1
_reflns_Friedel_coverage 3.2.3.2.2
_reflns_number_gt 3.2.3.2.2
_reflns_number_observed 3.2.3.2.2
_reflns_number_total 3.2.3.2.2
_reflns_observed_criterion 3.2.3.2.1, 3.2.3.2.1, 3.2.3.2.2
_reflns_special_details 3.2.3.2.2
_reflns_threshold_expression 3.2.3.1, 3.2.3.2.2
_reflns_class_code 3.2.3.1, 3.2.3.2.2, 3.2.3.2.2
_reflns_class_description 3.2.3.2.2
_reflns_class_wR_factor_all 3.2.3.1
_reflns_scale_group_code 3.2.3.2.2
_reflns_shell_d_res_high 3.2.3.2.2
resolution limits 3.2.3.2.1
resolution shells 3.2.3, 3.2.3.2, 3.2.3.2.2
R factor 3.2.3.1
Bragg 3.2.3.1
Rietveld refinement 3.2.3.1
scan type 3.2.2.2.3, 3.2.2.2.3
scattering factor 3.2.4.1.1, 3.2.4.1.3, 3.2.4.1.3
scope 3.2.6
small-molecule structures, described by coreCIF 3.2.1
SOFTWARE 3.2.5.2
_space_group_IT_number 3.2.4.4.2
_space_group_name_Hall 3.2.4.4.2
_space_group_name_H-M_alt 3.2.4.4.1, 3.2.4.4.2
_space_group_symop_id 3.2.4.4.2
space-group information
coreCIF 3.2.4.4
space groups 3.2.2.2.1
origin choice 3.2.4.4.1
special characters 3.2.4.2.1
special positions 3.2.4.1.1
standard uncertainty
in geometric calculations 3.2.4.3.1
intensity measurements 3.2.3.1
measurements of physical properties 3.2.2.2.1
structural model
coreCIF 3.2.4
structure analysis
coreCIF 3.2.3, 3.2.4
structure factor 3.2.3.1, 3.2.3.2.1
structure solution 3.2.3, 3.2.4.1.2
sublimation temperature 3.2.4.2.1
substructure query 3.2.4.2.2, 3.2.4.2.2
symCIF
relationship to coreCIF 3.2.4.4
_symmetry_cell_setting 3.2.4.4.1
_symmetry_space_group_name_Hall 3.2.4.4.1
_symmetry_space_group_name_H-M 3.2.4.4.1, 3.2.4.4.1, 3.2.4.4.2
_symmetry_equiv_pos_as_xyz 3.2.4.4.1, 3.2.4.4.1
_symmetry_equiv_pos_site_id 3.2.4.3.1, 3.2.4.3.1, 3.2.4.3.1, 3.2.4.4.1, 3.2.4.4.1
symmetry
coreCIF 3.2.4.4
transformation 3.2.4.3.1, 3.2.4.3.1, 3.2.4.3.1
symmetry-equivalent positions 3.2.4.4, 3.2.4.4.1, 3.2.4.4.1
symmetry-equivalent reflections 3.2.3.2.1, 3.2.3.2.2
symmetry reinforcement factor 3.2.3.2.1
systematic absences 3.2.2.2.1, 3.2.2.2.5, 3.2.3.2.1
torsion angle 3.2.4.3.1, 3.2.4.3.1
typographic markup 3.2.5.5
unit cell
contents 3.2.4.2.1
parameters and measurement conditions 3.2.2.1
volume 3.2.2.1
use in publication 3.2.5.5
VALENCE_PARAM 3.2.4.5, 3.2.4.5, 3.2.4.5
VALENCE_REF 3.2.4.5, 3.2.4.5, 3.2.4.5
wavelength
components 3.2.2.2.2
notation 3.2.2.2.2
XML
use in publication 3.2.5.5
Z (number of formula units in unit cell) 3.2.4.2.1
Zs (number of formula units in unit cell) 3.2.2.1