![[CIF logo]](https://www.iucr.org/__data/assets/image/0015/131037/CIF_white.png "[CIF home page]")
![[CIF logo]](https://www.iucr.org/__data/assets/image/0003/125499/CIF_v2.5.jpg)
Core dictionary (coreCIF) version 2.4.5
Revision history
1991-05-27 Created from CIF Dictionary text. SRH 1991-05-30 Validated with CYCLOPS & CIF ms. SRH 1991-06-03 Adjustments to some definitions. SRH 1991-06-06 Adjustments a la B. McMahon. SRH 1991-06-18 Additions & some redefinitions. SRH 1991-07-04 Corrected 90:0 in *_detect_slit_. SRH 1991-09-20 Additions & some redefinitions. SRH 1991-09-20 Final published version. IUCr 1991-11-12 Add _diffrn_ambient_environment. SRH 1991-11-12 Allow 'c' for _atom_site_calc_flag. SRH 1993-02-23 Apply global_ and 'unknown' -> '?' SRH 1993-03-05 Changes resulting from MM dictionary. SRH 1993-05-20 Changes arising from new DDL commands. SRH 1993-08-05 Additional finetuning pre-Beijing. SRH 1993-12-22 Introductory sections added to categories. BMcM 1993-12-22 Additional categories from mm work: audit_author, citation, atom_sites_fract_tran_matrix. BMcM 1994-03-01 Add 'undef' to _refine_ls_hydrogen_treatment. BMcM 1994-03-01 Add '_publ_section_exptl_prep' and '*_refinement'. BMcM 1994-03-01 Add 'atom_site_aniso_ratio'. BMcM 1994-04-15 Comments from IDB on draft version for circulation. BMcM 1994-04-15 Added _publ_section_exptl_solution. BMcM 1994-07-14 Added B. H. Toby's suggested _diffrn_radiation_xray_symbol and _diffrn_radiation_xray_target. BMcM 1994-08-05 Revised definition for _diffrn_reflns_number (S.R. Hall). BMcM 1994-08-05 Added _atom_type_scat_length_neutron (B.H. Toby). BMcM 1994-10-13 Reworded _diffrn_standards_ a la S.R. Hall. BMcM 1994-10-13 Added _diffrn_radiation_probe for non-X-ray experiments. BMcM 1995-01-17 Rewording of definition of _chemical_melting_point. BMcM 1995-02-24 Changed text references to e.s.d to 'standard uncertainty'. BMcM 1995-07-08 Added _chemical_formula_iupac. BMcM 1995-07-09 Finally added _symmetry_equiv_pos_id. BMcM 1995-07-09 _units_extension, _units_conversion and _units_description superseded by _units and _units_detail. Suffixed datanames retained as separate entries. BMcM 1995-10-23 Added _refine_ls_R_Fsqd_factor and _refine_ls_R_I_factor BMcM 1996-03-25 Correlated with mmCIF release 0.8 BMcM 1996-05-16 Added some extra datanames for use by Acta: _publ_section_synopsis, _publ_section_title_footnote, _publ_author_footnote, _journal_paper_category, and various _journal_index_ categories BMcM 1996-05-20 Added geom_hbond category BMcM 1996-06-10 Datanames with suffixes to indicate units moved to a new compatibility dictionary cif_compat.dic BMcM 1996-06-10 Embarrassing _units_ stuff removed from geom_hbond BMcM 1996-06-10 _list_mandatory and _list_reference added to _publ_author_ datanames (where _list was given as "both") BMcM 1996-06-10 Added audit_conform category BMcM 1996-06-11 Added audit_link category BMcM 1996-06-11 Reworded _exptl_crystal_F_000 definition BMcM 1996-06-11 Added _atom_site_U_equiv_geom BMcM 1996-06-11 Added publ_body category BMcM 1996-06-27 Added examples for most of the remaining category overviews BMcM 1996-06-27 Added _journal_language BMcM 1996-06-28 Added area-detector definitions from mmCIF dictionary: _diffrn_measurement_device_details, *_specific and *_type; _diffrn_radiation_detector_details, *_specific, *_type; _diffrn_radiation_source_details, *_power, *_specific, *_target, *_type; reflns_shell category BMcM Added _refine_ls_d_res_high and *_low and changed wording of definitions for R factors to include these. BMcM Added 'h' and 'f' flags to _refln_observed_status. BMcM 1996-07-05 Some typos fixed and examples modified as suggested by P.Strickland and I.D.Brown. BMcM 1996-07-27 BMcM: Added example for _diffrn_orient_refln_[] from G. Madariaga U~ij~ changed to U^ij^ a la Nomenclature Commission Definition of _diffrn_ambient_environment changed to omit vacuum as a possible default environment Changed definitions of *_site_symmetry_* items to I.D.Brown's suggested wording. Compressed various journal indexing categories into one Changed upper enumeration values for _refln_symmetry_epsilon and _refln_symmetry_multiplicity to 48. Added references to deprecated use of B values. Modified descriptions of phone, fax number conventions _publ_manuscript_incl_ entries reworded for greater clarity and given individual data blocks Added _list_reference to _symmetry_equiv_pos_id and changed _list value to 'both' for *_as_xyz to allow the P1 case Added _atom_site_B_equiv_geom for completeness Modified definitions of _atom_sites_[Cartn,fract]_tran_vector_ Added _units stuff to _chemical_formula_weight_* and _exptl_crystal_density_ items Added *_theta, *_omega to _diffrn_orient_refln_angle_ Added 'q' to enumeration list for _diffrn_refln_scan_mode Reworded definition in _diffrn_scale_group_[] Permitted esd for _refln_phase_meas (necessitates splitting _refln_phase_ datablock in two) Added _type_conditions esd for _reflns_scale_meas_ 1996-07-28 BMcM: Added example for refln_scale_[] and second example for _refln_[] from Xtal test data set. Changed references to category names to CAPITALS. Merged CELL and CELL_MEASUREMENT categories. Added _units deg to all angle quantities. Renamed _citation_journal_coden_CAS as _citation_journal_abstract_id_CAS Removed _diffrn_measurement_device_details, *_specific, *_type, _diffrn_radiation_detector_details, *_specific, *_type, _diffrn_radiation_source_power, *_specific, *_target, *_type, pending full analysis of requirements for describing diffraction apparatus. Reworded _exptl_crystal_F_000 definition again 1996-08-03 Reworded _refine_ls_number_reflns definition a la S.R.Hall BMcM 1996-09-10 BMcM: Clarified _diffrn_attenuator_scale definition with help from SRH In _refln_symmetry_multiplicity, changed 'structure-factor value' to 'structure-factor magnitudes' Slight modification to _diffrn_reflns_number to exclude all systematic absences, not just those due to centring Removed footnote markers from example of _publ_section_title_footnote Added new example to SYMMETRY_EQUIV category to explain the use of _symmetry_equiv_pos_id Reworking of DIFFRN_RADIATION and DIFFRN_MEASUREMENT categories and introduction of DIFFRN_DETECTOR and DIFFRN_SOURCE a la I.D.Brown 1996-09-11 Corrected category assignment for _diffrn_standards_ items BMcM 1996-09-12 BMcM: Added _cell_id and _cell_measurement_refln_id Changed the term "id" to "identifier" in definitions Renamed _citation_journal_abstract_id_CAS as _citation_abstract_id_CAS Added _audit_block_code and changed definition of _audit_link_block_code to refer to it 1996-09-18 BMcM: Fine tuning of IDB's new DIFFRN categories: in DIFFRN_DETECTOR changed *_type to *_device and added *_device_type. Moved _diffrn_radiation_detector back to DIFFRN_RADIATION category with expanded definition. Reworded definitions of _diffrn_measurement_device and *_device_type. In DIFFRN_RADIATION changed enumeration range for *_polarisn_norm to -180:180 and added 'as viewed from the specimen' to the definition; also added 'Cu K-L~2,3~' to examples for *_type. Reworded definitions for _diffrn_refln_index and _diffrn_source_target, and changed _type of _diffrn_source_power to "numb". Introduced _diffrn_detector_dtime in the DIFFRN_DETECTOR category and restored _diffrn_radiation_detector_dtime to DIFFRN_RADIATION 1996-09-25 BMcM: Reworded definitions of _atom_site_disorder_assembly and *_group 1996-10-02 BMcM: Changed _symmetry_equiv_pos_id to _symmetry_equiv_pos_site_id in recognition of the technical meaning of 'position' in International Tables Addition of the names of the relevant units to definitions of _atom_type_scat_length_neutron, _exptl_crystal_size_, _geom_hbond_distance_, _refine_ls_d_res_high and *_low, _reflns_shell_d_res_high and *_low; and cosmetic expansion of units listed in the definitions for _diffrn_source_current, *_power and *_voltage Addition of '_related_function conversion' to _atom_site_B_equiv_geom and *_U_equiv_geom and _atom_site_B_iso_or_equiv and *_U_iso_or_equiv Examples for CELL_MEASUREMENT_REFLN and DIFFRN_REFLN from Gotzon Madariaga Renamed _atom_site_U_equiv_geom as _atom_site_U_equiv_geom_mean and likewise for *_B_* to increase the consistency of abbreviations, as suggested by I.D. Brown Added disorder example to the ATOM_SITE category description 1996-10-15 BMcM: Modified description of example for DIFFRN_REFLN Changed _enumeration_range of _atom_site_attached_hydrogens from 0:4 to 0:8 (cf CSD entry with refcode DUTMAG01) (PRE) Added '_enumeration_default cif' to _publ_body_format Changed underscores to spaces in the example for the Hall spacegroup symbol in data_symmetry_[] Deleted extraneous '_' in data_(_)citation_abstract_id_CAS 1996-10-27 BMcM: Changed psiscan to psi-scan at request of SRH 1996-11-05 BMcM: Changed _citation_book_coden_ISBN to _citation_book_id_ISBN, _citation_journal_coden_ASTM to _citation_journal_id_ASTM, _citation_journal_coden_CSD to _citation_journal_id_CSD, _citation_journal_coden_ISSN to _citation_journal_id_ISSN, and _citation_Medline_AN to _citation_database_id_Medline. Also modified description of CODEN in _citation_journal_id_ASTM and _database_journal_ASTM (suggested by PMDF) The phrase 'diffraction data' modified to 'intensities' in several places, some other cosmetic commas and enforcement of consistent lower-case units names (PMDF) Clarification of the definition for _diffrn_radiation_polarisn_norm (PMDF) Added 'constr' to _refine_ls_hydrogen_treatment (SRH) Corrected misassignment of category of _diffrn_radiation_detector_dtime (H.J.Bernstein) 1996-11-06 BMcM: Added "_list yes" to items in the REFLNS_SHELL category (IDB) Added "measured" to definition of _reflns_shell_number_unique_all Changed enumeration range for _diffrn_standards_decay_% to ":100" and added statement about negative values (PMDF/SRH) 1996-11-08 BMcM: _diffrn_radiation_detector, _diffrn_radiation_detector_dtime and _diffrn_radiation_source removed (these will be transferred to cif_compat.dic for compatibility with files conforming to the original dictionary) _diffrn_radiation_wavelength_* items moved to new category 1996-11-12 BMcM: Deleted _cell_id and _cell_measurement_refln_id, and clarified the intent of the CELL category in _cell_[] (PMDF) Some small rewordings of various _diffrn_* items due to B.H.Toby 1996-11-14 BMcM: Imposed consistency on the nomenclature of diffraction device data names: _diffrn_detector_device_type -> *_detector_type, _diffrn_measurement_device_details -> *_measurement_details, *_measurement_device_type -> *_measurement_type; introduction of _diffrn_source_device and parallel definitions. Existing *_measurement_details example moved to *_special_details (PMDF) 1996-11-21 BMcM: Reintroduced _diffrn_measurement_device_details, further tidying of data names thus: _diffrn_measurement_type -> *_device_type; _diffrn_detector_device and _diffrn_source_device both drop "_device" (PMDF) Added _journal_data_validation_number and _publ_requested_category to enable handling of CIF-access submissions by Acta Cryst. C 1996-11-23 A few typos fixed. BMcM 1996-11-24 BMcM: Added 'gaussian', 'multi-scan' and 'numerical' to enumeration list for _exptl_absorpt_correction_type (SRH) Added 'mixed' to enumeration list for _refine_ls_hydrogen_treatment (SRH) 1996-11-25 A few typos fixed (BMcM) 1996-11-27 BMcM: Removed looped _related_item from _publ_contact_author and reintroduced _diffrn_radiation_detector, *_dtime and _diffrn_radiation_source (see 1996-11-08) with "_related_function replace" as a preparation for using this mechanism further in version 2.1. 1996-11-27 Release version 2.0. IUCr 1997-01-20 BMcM: Some small changes thanks to PMDF. Double space after period at end of sentence changed to single space throughout; _citation_database_id_Medline _diffrn_detector_type moved to correct alphabetic sequence; space introduced between sentences in definition of _citation_journal_id_CSD; some other minor grammatical changes 1997-10-30 BMcM: (changes to align with Acta C Notes for Authors) Obsoleted *_obs_* entries in REFLNS and REFINE_LS categories and replaced with *_gt_*; obsoleted _refine_ls_shift/esd_ by _refine_ls_shift/su_; obsoleted _atom_site_thermal_displace_type by *_adp_type 1997-11-05 BMcM: (changes to align with Acta C Notes for Authors) Added _diffrn_detector_area_resol_mean, _diffrn_measured_fraction_theta_max and *_full, _diffrn_reflns_theta_full 1997-11-05 BMcM: Added _reflns_number_Friedel; changed various *_obs items in examples to *_gt equivalents and likewise for other obsoleted items 1997-11-24 BMcM: Slightly changed wording of _reflns_number_Friedel and _reflns_threshold_expression at suggestion of I.D.Brown. Modified definition of _refine_ls_abs_structure_Flack and changed the text of the example in category REFINE at the request of H.D.Flack. 1997-12-08 BMcM: Removed the phrase "(enantiomorph or polarity)" from _refine_ls_abs_structure_Flack and *_Rogers because "absolute structure" is a phrase uniquely defined (H.D.Flack) 1997-12-08 BMcM: Several instances of \s changed to u 1997-12-08 BMcM: Modified definitions of _reflns_number_total and *_Friedel (after H.D.Flack) to clarify the distinction between crystal-class and Laue-symmetry independent reflection sets 1997-12-08 BMcM: Added _chemical_absolute_configuration and _chemical_optical_rotation (H.D.Flack) 1998-08-04 BMcM: Moved _diffrn_pressure_history and _diffrn_thermal_history from draft msCIF dictionary to core as _exptl_crystal_pressure_history and _exptl_crystal_thermal_history (G. Madariaga/I.D.Brown) Moved _diffrn_symmetry_description and REFINE_LS_CLASS from draft msCIF dictionary to core (G. Madariaga/I.D.Brown) 1998-08-04 BMcM: Minor rewordings of _refine_ls_R_Fsqd_factor, _refine_ls_R_I_factor, various definitions referring to F_calc in electrons, and _reflns_shell_number_unique_* (I.D.Brown) 1998-08-04 BMcM: added _reflns_Friedel_coverage (H.D.Flack/S.R.Hall) 1998-08-04 BMcM: changed formula for F(000) (from F(000) = [ sum (f~r~^2^ + f~i~^2^) ]^1/2^ to F(000) = [ (sum f~r~)^2^ + (sum f~i~)^2^ ]^1/2^ ) (H.D.Flack) 1998-08-04 BMcM: added 'syn' and 'unk' as enumerations to _chemical_absolute_configuration (H.D.Flack/A.Linden) 1998-09-02 BMcM: added _exptl_crystal_size_length and modified slightly the definition of _exptl_crystal_size_ (W.Clegg/I.D.Brown) Added _diffrn_attenuator_material (I.D.Brown) Added sentence explaining the physical meaning of the _enumeration_range to _refine_ls_abs_structure_Flack (H.D.Flack) Some rewording in _chemical_absolute_configuration implying that for absolute configuration determination the measurement and reporting of the optical rotation in solution are considered mandatory. (H.D.Flack) Some rewording in _reflns_number_total and *_gt to clarify the inclusion of Friedel reflections; addition of _reflns_Friedel_coverage; deletion of _reflns_number_Friedel (H.D.Flack/S.R.Hall) Further minor rewording to _reflns_shell_number_unique_all, *_gt, *_obs (H.D.Flack) 1998-09-10 BMcM: transferred _diffrn_reflns_number_of_classes and the categories DIFFRN_REFLNS_CLASS, REFLNS_CLASS and REFLNS_SHELL_CLASS from the draft msCIF dictionary; added _diffrn_refln_class_code and _refln_class_code to link individual reflections to their related categories. 1998-12-08 BMcM: implemented H.D. Flack's reworking of DIFFRN_REFLNS_CLASS, REFLNS_CLASS, REFLNS_SHELL_CLASS and REFINE_LS_CLASS, deleting the latter two; removed _diffrn_reflns_number_of_classes. 1998-12-15 BMcM: completed the above reworking; fixed embarrassing typo for _related_function 1999-01-16 BMcM: coreDMG review of version 2.1beta5. Numerous small changes from I.D.Brown, the most significant being: _atom_site_occupancy definition clarifies how to impose an experimental uncertainty on the _enumeration_range; _atom_site_U_iso_or_equiv enumeration range set to infinity; _atom_type_analytical_mass_% enumeration range set as 0:100; expanded definitions of _diffrn_radiation_probe and *_type to clarify the distinction between these two items; added reference to _exptl_crystal_size to the definition of _exptl_crystal_description, and modified the definition of _exptl_crystal_face_diffr_ ; new data item _refln_d_spacing; clarified the role of _reflns_special_details in specifying whether Friedel pairs have been averaged; Numerous small changes from H.D.Flack, most significantly: removed enumeration range from _diffrn_refln_counts_ because *_net can go negative; fixed various typos in equations for wR and S; removed reference to Friedel reflections from _refln_symmetry_multiplicity 1999-01-24 BMcM: further revision to wording of _refln_symmetry_multiplicity following discussions by HDF and IDB Numerous small changes from G.Madariaga, most significantly: a instead of A for real-space cell lengths (_atom_site_B_iso_or_equiv and _atom_site_U_iso_or_equiv); _related_function alternate for _atom_site_Cartn_ & _fract_; "or scattering lengths" added to _atom_type_scat_source; deleted incorrect _list_reference in DIFFRN_RADIATION; added rtf to enumeration in _publ_body_format; added enumeration range to _refine_ls_abs_structure_Rogers 1999-02-04 BMcM: fixed some long lines 1999-02-06 BMcM: data names using sigma as an indicator of experimental standard uncertainty replaced by equivalents using the preferred 'u' notation (HDF): _diffrn_refln_intensity_sigma _diffrn_reflns_av_sigmaI/netI _diffrn_reflns_class_av_sgI/I _diffrn_standards_scale_sigma _reflns_shell_meanI_over_sigI_all _reflns_shell_meanI_over_sigI_gt (_reflns_shell_meanI_over_sigI_obs already replaced by *_gt) addition of '_related function alternate' to new data items corresponding to old items with '_related_function replace' (SRH) Example for _citation_journal_id_CSD changed to 0070 to reflect current practice at PDB (F.C.Bernstein) Added _atom_type_scat_dispersion_source (GM) 1999-03-24 Some minor cosmetic modifications (BMcM) 1999-03-24 Release version 2.1. IUCr 2001-01-09 BMcM: simplified entry for _chemical_absolute_configuration (H.D.Flack) Added _geom_bond_valence and the new categories VALENCE_PARAM and VALENCE_REF (I.D.Brown) 2001-01-11 BMcM: Categories EI, EO, EM added to _publ_requested_category 2001-01-11 Release version 2.2. IUCr 2003-09-28 BMcM: incorporated changes approved by COMCIFS following discussions of the core Dictionary Management Group: _atom_site_fract_ nonsense enumeration default value removed _atom_site_refinement_flags deprecated in favour of new *_flags_posn, *_adp and *_occupancy items _atom_sites_special_details added _cell_reciprocal_angle_ and *_length_ added '_type_conditions esd' added to _chemical_melting_point _chemical_melting_point_gt and *_lt added Added several new items describing chemical properties to the CHEMICAL category: _chemical_properties_biological and *_physical, _chemical_temperature_decomposition_* and *_sublimation_*, at the request of CCDC _citation_database_id_CSD added at request of CCDC Several additional tags storing deposition numbers of database entries and record revision history at request of CCDC: _database_code_depnum_ccdc_fiz, *_journal, *_archive and _database_CSD_history Added _diffrn_ambient_pressure_gt,lt and *_temperature_gt,lt Added _diffrn_source_take-off_angle Added _diffrn_standards_decay_%_lt _diffrn_reflns_measured_fraction_resolution_full and *_max introduced as replacements for _diffrn_measured_fraction_theta_full and *_max, moved to a more appropriate category and defined in terms of resolution rather than angle which depends on the radiation used. Likewise for _diffrn_reflns_resolution_full and *_max as replacements for _diffrn_reflns_theta_full and *_max More specific parsable tags for crystal colour introduced as _exptl_crystal_colour_primary, *_modifier and *_lustre Added _exptl_crystal_density_meas_gt,lt and *_meas_temp_gt,lt Added _exptl_crystal_recrystallization_method Added _publ_contact_author_id_iucr and _publ_author_id_iucr to allow unique author identification by IUCr database reference identifier More datanames for recording imprecise quantities: _refine_ls_shift/su_max_lt and _refine_ls_shift/su_mean_lt Added the categories SPACE_GROUP and SPACE_GROUP_SYMOP as imports from the symmetry dictionary cif_sym.dic Added _related_function 'replace' to a number of items in the old SYMMETRY category pointing to the preferred items from the new SPACE_GROUP category 2003-08-19 BMcM: formal approval for COMCIFS for the additions and contingent changes discussed on the coreDMG discussion list from June 2002 2003-09-29 BMcM: second round of changes from coreDMG discussions: Added _enumeration_range to new _chemical_temperature_* items; Expanded definition of _space_group_symop_operation_xyz to make explicit the need for inclusion of centring translations (HDF/IDB) Removed _diffrn_reflns_measured_fraction_resolution_full and *_max for reconsideration following suggestion by Curt Haltiwanger that terms are needed that do not refer to resolution or theta Likewise removed _diffrn_standards_decay_%_lt for further consideration, and added _type_conditions esd to _diffrn_standards_decay_% as a measurable quantity (CH/HDF) Modified _example_detail for _space_group_symop_operation_xyz to use a full and unambiguous wording in accordance with International Tables A (CH/IDB/HDF) 2003-09-29 Removed "_type_conditions esd" from the remaining *_gt and *_lt items at the suggestion of Gotzon Madariaga: since these are ceiling/floor values a measurable uncertainty is pointless (BMcM) 2003-10-01 Fixed some typos following checking by IDB (BMcM) 2003-10-03 BMcM: Final editorial pass. Added _related_function alternate to _exptl_crystal_colour. Also added this flag to the new items which replace existing ones: _atom_site_refinement_flags_* and the _space_group_ items 2003-10-04 Release version 2.3. IUCr 2004-06-06 BMcM: minor editorial changes for International Tables Volume G. Text of _atom_sites_*_tran_* definitions changed to ATOM_SITE from STOM_SITES. Some realignment of examples to fit column width. 2004-09-11 BMcM: corrected related item error in _atom_site_refinement_flags_posn, *_adp and *_occupancy 2004-11-26 NJA: updated reference to IT Vol A from 1987 to 2002 2004-12-22 NJA: minor corrections to hyphenation, spelling and punctuation atom_site definition: ', and so on' removed _atom_site_aniso_B_: 1/4 in formula replaced by (1/4) _atom_site_aniso_label: '...atom coordinate list' changed to '...atom in the atom coordinate list' _atom_site_B_iso_or_equiv: 'anisotropic temperature factor parameters' changed to 'anisotropic displacement components' _atom_site_label: 'Each label may have...' changed to 'Different labels may have...' _atom_site_type_symbol: '...atom specie(s)...' changed to 'atom species (singular or plural)...' _atom_type_scat_Cromer_Mann_: reference to Volume C updated to 2004 _atom_type_symbol: 'atom specie(s)' changed to 'atom species (singular or plural)' _audit_conform_dict_location: 'where the conformant dictionary resides' changed to 'for the dictionary to which the current data block conforms' _audit_conform_dict_version: 'conformant dictionary' changed to 'dictionary to which the current data block conforms' 2004-12-23 NJA: minor corrections to hyphenation, spelling and punctuation _audit_contact_author_fax,_audit_contact_author_phone: edited slightly _cell_angle_: 'in degrees of the reported structure' changed to 'of the reported structure in degrees' _cell_measurement_pressure: 'pressure used to synthesize the sample' changed to 'pressure at which the sample was synthesized' _cell_measurement_theta_: 'angles in degrees of reflections used to measure the unit cell' changed to 'angles of reflections used to measure the unit cell in degrees' _cell_reciprocal_angle_: 'angles in degrees defining the reciprocal cell' changed to 'angles defining the reciprocal cell in degrees' _chemical_[]: 'compounds' changed to 'compound' _chemical_optical_rotation: 'c is the value of CONC in g' changed to 'c is the value of CONC as defined above'. _chemical_properties_physical, _biological: 'free description' changed to 'free-text description' _chemical_conn_atom_display_: 'if absent...staff.' deleted _citation_[]: 'literature cited relevant' changed to 'literature cited as being relevant' _citation_*: 'book chapters' changed to 'books or book chapters' _citation_country: 'both journal articles and' deleted _citation_database_id_CSD: 'containing' changed to 'that contains' _citation_language: 'citation appears' changed to 'cited article is written' _diffrn_crystal_treatment: 'intensity measurement' changed to 'the intensity measurements' _diffrn_special_details: 'diffraction measurement' changed to 'intensity-measurement' _diffrn_attenuator_scale: 'This scale must be multiplied by the measured intensity to convert it...' changed to 'The measured intensity must be multiplied by this scale to convert it...' _diffrn_orient_matrix_[]: 'used in data measurement' changed to 'used in the measurement of the diffraction intensities' _diffrn_orient_refln_angle_: 'in degrees of a reflection... matrix' changed to 'of a reflection...matrix in degrees' _diffrn_radiation_probe,_diffrn_radiation_type: definitions reworded slightly _diffrn_refln_angle_: 'in degrees of a reflection' changed to 'of a reflection in degrees' _diffrn_refln_elapsed_time: 'diffraction measurement' changed to 'the diffraction experiment' _diffrn_refln_scale_group_code: 'applying' changed to 'applicable' _diffrn_refln_scan_mode: 'with a diffractometer' changed to 'for measurements using a diffractometer' _diffrn_refln_scan_rate: 'to measure the intensity in degrees per minute' changed to 'in degrees per minute to measure the intensity' _diffrn_refln_standard_code: 'identifying' changed to 'indicating'; 'intensity' changed to 'reflection' _diffrn_reflns_class_d_res_high,_low: defintions rephrased. _diffrn_source_details: 'used' deleted. _diffrn_source_target: 'for generation of' changed to 'to generate' _diffrn_standards_decay_%: 'at the start of the measurement process and at the finish' changed to 'from the start of the measurement process to the end' _diffrn_standards_number: 'used in the diffraction measurements' changed to 'used during the measurement of the diffraction intensities' _exptl_absorpt_correction_type: 'no more detailed information is' changed to 'more detailed information is not'. _exptl_crystal_[]: 'and so on' deleted _exptl_crystal_face_perp_dist: 'millimetres of the face' changed to 'millimetres from the face' _geom_[], _geom_angle_[], _geom_bond_[], _geom_contact_[], _geom_hbond_[], _geom_torsion_[]: 'contents of the' deleted _geom_contact_[], _geom_torsion_[]: year for reference for example 1 corrected from 1991 to 1992 _geom_hbond_angle_DHA: 'Site at *_D' changed to 'Site at *_H' _publ_contact_author_fax: definition rephrased slightly _publ_requested_category: Cif-access codes marked as '(no longer in use)' 2005-01-05 NJA: minor corrections to hyphenation, spelling and punctuation _refine_ls_*: 'least squares' changed to 'least-squares refinement' _refine_ls_restrained_S_all: `Y(calc) = the observed coefficients` changed to `Y(calc) = the calculated coefficients` _refine_ls_restrained_S_gt: `Y(calc) = the observed coefficients` changed to `Y(calc) = the calculated coefficients` _refine_ls_restrained_S_obs: `Y(calc) = the observed coefficients` changed to `Y(calc) = the calculated coefficients` _refine_ls_shift/esd_*: 'divided by' changed to 'to' _refine_ls_shift/su_*: 'divided by' changed to 'to' _refine_ls_class_d_res_*: edited slightly _refine_ls_d_res_*: edited slightly _refln_intensity_*: edited slightly _refln_symmetry_multiplicity: reference to Volume A updated to (2002), Chapter 10.1 _reflns_d_resolution_*: edited slightly _reflns_class_d_res_*: edited slightly _reflns_shell_d_res_*: edited slightly _space_group_name_Hall: erratum added to reference to Hall (1981); reference to Volume B updated to 2001. _space_group_name_H-M_alt: reference to Volume A updated to (2002) _symmetry_Int_Tables_number: reference to Volume A updated to (2002) _symmetry_space_group_name_Hall: erratum added to reference to Hall (1981) _symmetry_space_group_name_H-M: reference to Volume A updated to (2002) _symmetry_equiv_pos_as_xyz: reference to Volume A updated to (2002) 2005-01-11 NJA: more minor corrections to hyphenation, spelling and punctuation 2005-01-21 NJA: _reflns_shell_Rmerge_I_obs: related item changed from _reflns_shell_Rmerge_I_obs to _reflns_shell_Rmerge_I_gt 2005-06-21 NJA: corrections to proofs of Intl Tables G Chapter 4.1 included. New data name _publ_author_email added. 2005-06-27 BMcM: Removed _list_mandatory yes from _atom_site_aniso_label in response to cif-developers list discussion 2007-03-27 BMcM: Added _publ_section_related_literature; added new categories (QI, QM, QO) to _publ_requested_category 2007-12-04 BMcM: Fixed typo in equation appearing in _diffrn_reflns_av_sigmaI/netI and _diffrn_reflns_av_unetI/netI 2007-12-04 IDB: Added new items approved by coreDMG: SUMMARY 1. _atom_sites_solution_ Added new flags notdet, dual, other (Bruce Noll) 2. _chemical_enantioexcess_ Added items *_bulk, *_bulk_technique, *_crystal, *_crystal_technique (H. D. Flack) 3. _diffrn_..._measured_fraction_ Added sentences to definitions of _diffrn_reflns_resolution_full, *_theta_max and *_resolution_max. Added new data items _diffrn_reflns_Laue_measured_fraction_full, *_max _diffrn_reflns_point_group_measured_fraction_full and *_max 4. _diffrn_standards_decay_% Clarified definition and added examples. 5. _distributed_density_ Added _atom_site_distributed_density_id and the new DISTRIBUTED_DENSITY category following suggestions from David Watkin. 6. _exptl_absorpt_correction_T_max, *_T_min Clarified definition and added items _exptl_transmission_factor_max and *_min 7. _geom_bond_multiplicity New data item added. 8. _publ_section_keywords New data name added. 9. _refine_ls_F_calc Added _refine_ls_F_calc_details, *_formula and *_precision. 10. _symmetry_equiv Added _enumeration_default 1 to _space_group_symop_id and _symmetry_equiv_pos_site_id; added _enumeration_default x,y,z to _symmetry_equiv_pos_as_xyz; added comment about the need to have the identity as symop 1 to _space_group_symop_operation_xyz, _space_group_symop_id, _symmetry_equiv_pos_as_xyz and _symmetry_equiv_pos_site_id 2008-02-10 BMcM: Final changes after COMCIFS review: Alphabetization of _atom_sites_Cartn_transform_axes, _citation_journal_full and a few others Removed upper enumeration limit from _diffrn_reflns_Laue_measured_fraction_full Fixed typo in definition of _distributed_density_[]. Added comments from GM, IDB, RWGK querying aspects of some other definitions in the proposed DISTRIBUTED_DENSITY category. Removed DISTRIBUTED_DENSITY category for further review. Also removed data_atom_site_distributed_density_id 2010-06-29 BMcM: Added _diffrn_radiation_wavelength_determination 2011-04-26 BMcM: New enumeration value (iterative) for _atom_sites_solution_ (suggested by A. van der Lee) New enumeration value (mixed) for _atom_sites_solution_hydrogens (D. Watkin) Added _journal_paper_doi, _database_code_COD (S. Grazulis), _chemical_identifier_inchi, _chemical_identifier_inchi_key, _chemical_identifier_inchi_version and _diffrn_radiation_wavelength_details 2012-05-16 BMcM: Deprecated _atom_site_symmetry_multiplicity; replaced with _atom_site_site_symmetry_multiplicity and added _atom_site_site_symmetry_order (IDB) Reworded _exptl_crystal_F_000 definition to take account of neutron diffraction and removed _enumeration_range (can be negative for neutrons) Added '_type_conditions su' to _diffrn_radiation_wavelength 2012-11-05 BMcM: Added _reflns_Friedel_fraction_full and _reflns_Friedel_fraction_max Added several new enumeration values to _refine_ls_hydrogen_treatment 2014-05-20 BMcM: Added new categories (GI, GM, GO, Hi, HM, HO) to _publ_requested_category 2014-11-21 BMcM: Data items related to data citation and author identification: _audit_block_doi; _citation_doi; _citation_id; _citation_publisher; _database_dataset_doi; _publ_author_id_orcid; _publ_contact_author_id_orcid
International Tables for Crystallography
Volume G: Definition and exchange of crystallographic data
Edited by S. R. Hall and B. McMahon
![[International Tables Vol. G]](https://www.iucr.org/__data/assets/image/0014/11156/g.gif) |
contents | |
| indexes | ||
| sample pages | ||
| purchase | ||
| CIF dictionaries |
An essential guide and reference to CIF for programmers, data managers handling crystal-structure information and practising crystallographers.
