diff --git a/cif_core.dic b/cif_core.dic index a30f208..55289f0 100644 --- a/cif_core.dic +++ b/cif_core.dic @@ -2438,11 +2438,17 @@ save_diffrn_detector.description loop_ _alias.definition_id _alias.deprecation_date + _alias.dictionary_uri + _alias.dictionary_version '_diffrn_radiation_detector' 1997-01-20 + https://www.iucr.org/__data/iucr/cif/dictionaries/cif_core_2.0.1.dic + 2.0.1 '_diffrn_detector' . + ? ? '_diffrn_detector.detector' . + ? ? - _definition.update 2024-02-14 + _definition.update 2024-02-20 _description.text ; Description of the type of diffraction radiation detector. @@ -2488,11 +2494,17 @@ save_diffrn_detector.dtime loop_ _alias.definition_id _alias.deprecation_date + _alias.dictionary_uri + _alias.dictionary_version '_diffrn_detector_dtime' . + ? ? '_diffrn_radiation.detector_dtime' . + ? ? '_diffrn_radiation_detector_dtime' 1997-01-20 + https://www.iucr.org/__data/iucr/cif/dictionaries/cif_core_2.0.1.dic + 2.0.1 - _definition.update 2024-02-14 + _definition.update 2024-02-20 _description.text ; The maximum time between two detector signals that cannot be resolved. @@ -4371,12 +4383,19 @@ save_diffrn_refln.intensity_net_su loop_ _alias.definition_id _alias.deprecation_date + _alias.dictionary_uri + _alias.dictionary_version '_diffrn_refln_intensity_u' . + ? ? '_diffrn_refln_intensity_sigma' 1999-03-24 + https://www.iucr.org/__data/iucr/cif/dictionaries/cif_core_2.1.dic + 2.1 '_diffrn_refln.intensity_sigma' . + ? ? '_diffrn_refln.intensity_u' . + ? ? - _definition.update 2024-02-14 + _definition.update 2024-02-20 _description.text ; Standard uncertainty of _diffrn_refln.intensity_net. @@ -4737,12 +4756,19 @@ save_diffrn_reflns.av_suneti_over_neti loop_ _alias.definition_id _alias.deprecation_date + _alias.dictionary_uri + _alias.dictionary_version '_diffrn_reflns_av_sigmaI/netI' 1999-03-24 + https://www.iucr.org/__data/iucr/cif/dictionaries/cif_core_2.1.dic + 2.1 '_diffrn_reflns.av_unetI/netI' . + ? ? '_diffrn_reflns_av_unetI/netI' . + ? ? '_diffrn_reflns.av_sigmaI_over_netI' . + ? ? - _definition.update 2024-02-14 + _definition.update 2024-02-20 _description.text ; Recorded [sum |su(netI)| / sum |netI|] for all measured reflections. @@ -5178,13 +5204,21 @@ save_diffrn_reflns_class.av_sui_over_i loop_ _alias.definition_id _alias.deprecation_date + _alias.dictionary_uri + _alias.dictionary_version '_diffrn_reflns_class_av_uI_over_I' . + ? ? '_diffrn_reflns_class.av_uI/I' . + ? ? '_diffrn_reflns_class_av_uI/I' . + ? ? '_diffrn_reflns_class.av_sgI/I' . + ? ? '_diffrn_reflns_class_av_sgI/I' 1999-03-24 + https://www.iucr.org/__data/iucr/cif/dictionaries/cif_core_2.1.dic + 2.1 - _definition.update 2024-02-14 + _definition.update 2024-02-20 _description.text ; Recorded [sum|su(net I)|/sum|net I|] in a reflection class. @@ -5682,9 +5716,15 @@ save_diffrn_source.description loop_ _alias.definition_id _alias.deprecation_date + _alias.dictionary_uri + _alias.dictionary_version '_diffrn_source' . + ? ? '_diffrn_radiation_source' 1997-01-20 + https://www.iucr.org/__data/iucr/cif/dictionaries/cif_core_2.0.1.dic + 2.0.1 '_diffrn_source.source' . + ? ? _definition.update 2024-02-14 _description.text @@ -6078,12 +6118,19 @@ save_diffrn_standards.scale_su_average loop_ _alias.definition_id _alias.deprecation_date + _alias.dictionary_uri + _alias.dictionary_version '_diffrn_standards_scale_sigma' 1999-03-24 + https://www.iucr.org/__data/iucr/cif/dictionaries/cif_core_2.1.dic + 2.1 '_diffrn_standards.scale_sigma' . + ? ? '_diffrn_standards.scale_u' . + ? ? '_diffrn_standards_scale_u' . + ? ? - _definition.update 2024-02-14 + _definition.update 2024-02-20 _description.text ; The average standard uncertainty of the individual standard scales @@ -6957,12 +7004,19 @@ save_refln.include_status loop_ _alias.definition_id _alias.deprecation_date + _alias.dictionary_uri + _alias.dictionary_version '_refln_include_status' . + ? ? '_refln_observed_status' 1999-03-24 + https://www.iucr.org/__data/iucr/cif/dictionaries/cif_core_2.1.dic + 2.1 '_refln.observed_status' . + ? ? '_refln.status' . + ? ? - _definition.update 2024-02-14 + _definition.update 2024-02-20 _description.text ; Code indicating how the reflection was included in the refinement @@ -7721,11 +7775,17 @@ save_reflns.number_gt loop_ _alias.definition_id _alias.deprecation_date + _alias.dictionary_uri + _alias.dictionary_version '_reflns_number_gt' . + ? ? '_reflns_number_observed' 1999-03-24 + https://www.iucr.org/__data/iucr/cif/dictionaries/cif_core_2.1.dic + 2.1 '_reflns.number_obs' . + ? ? - _definition.update 2024-02-14 + _definition.update 2024-02-20 _description.text ; Count of reflections in the REFLN set (not the DIFFRN_REFLN set) which @@ -7806,11 +7866,17 @@ save_reflns.threshold_expression loop_ _alias.definition_id _alias.deprecation_date + _alias.dictionary_uri + _alias.dictionary_version '_reflns_threshold_expression' . + ? ? '_reflns_observed_criterion' 1999-03-24 + https://www.iucr.org/__data/iucr/cif/dictionaries/cif_core_2.1.dic + 2.1 '_reflns.observed_criterion' . + ? ? - _definition.update 2024-02-14 + _definition.update 2024-02-20 _description.text ; Description of the criterion used to classify a reflection as having a @@ -8383,12 +8449,19 @@ save_reflns_shell.meani_over_sui_all loop_ _alias.definition_id _alias.deprecation_date + _alias.dictionary_uri + _alias.dictionary_version '_reflns_shell_meanI_over_uI_all' . + ? ? '_reflns_shell_meanI_over_sigI_all' 1999-03-24 + https://www.iucr.org/__data/iucr/cif/dictionaries/cif_core_2.1.dic + 2.1 '_reflns_shell.meanI_over_sigI_all' . + ? ? '_reflns_shell.meanI_over_uI_all' . + ? ? - _definition.update 2024-02-14 + _definition.update 2024-02-20 _description.text ; Ratio of the mean intensity in a shell to the mean standard uncertainty @@ -8412,14 +8485,24 @@ save_reflns_shell.meani_over_sui_gt loop_ _alias.definition_id _alias.deprecation_date + _alias.dictionary_uri + _alias.dictionary_version '_reflns_shell_meanI_over_sigI_obs' 1999-03-24 + https://www.iucr.org/__data/iucr/cif/dictionaries/cif_core_2.1.dic + 2.1 '_reflns_shell.meanI_over_sigI_obs' . + ? ? '_reflns_shell.meanI_over_sigI_gt' . + https://www.iucr.org/__data/iucr/cif/dictionaries/cif_core_2.1.dic + 2.1 '_reflns_shell_meanI_over_sigI_gt' 1999-03-24 + ? ? '_reflns_shell.meanI_over_uI_gt' . + ? ? '_reflns_shell_meanI_over_uI_gt' . + ? ? - _definition.update 2024-02-14 + _definition.update 2024-02-20 _description.text ; Ratio of the mean intensity of significantly intense reflections (see @@ -8464,11 +8547,17 @@ save_reflns_shell.number_measured_gt loop_ _alias.definition_id _alias.deprecation_date + _alias.dictionary_uri + _alias.dictionary_version '_reflns_shell_number_measured_obs' 1999-03-24 + https://www.iucr.org/__data/iucr/cif/dictionaries/cif_core_2.1.dic + 2.1 '_reflns_shell.number_measured_obs' . + ? ? '_reflns_shell_number_measured_gt' . + ? ? - _definition.update 2024-02-14 + _definition.update 2024-02-20 _description.text ; Number of reflections measured for this resolution shell which are @@ -8537,11 +8626,17 @@ save_reflns_shell.number_unique_gt loop_ _alias.definition_id _alias.deprecation_date + _alias.dictionary_uri + _alias.dictionary_version '_reflns_shell_number_unique_gt' . + ? ? '_reflns_shell_number_unique_obs' 1999-03-24 + https://www.iucr.org/__data/iucr/cif/dictionaries/cif_core_2.1.dic + 2.1 '_reflns_shell.number_unique_obs' . + ? ? - _definition.update 2024-02-14 + _definition.update 2024-02-20 _description.text ; Number of symmetry-unique reflections present in this reflection shell @@ -8585,11 +8680,17 @@ save_reflns_shell.percent_possible_gt loop_ _alias.definition_id _alias.deprecation_date + _alias.dictionary_uri + _alias.dictionary_version '_reflns_shell_percent_possible_gt' . + ? ? '_reflns_shell_percent_possible_obs' 1999-03-24 + https://www.iucr.org/__data/iucr/cif/dictionaries/cif_core_2.1.dic + 2.1 '_reflns_shell.percent_possible_obs' . + ? ? - _definition.update 2024-02-14 + _definition.update 2024-02-20 _description.text ; Percentage of reflections present in this shell which are significantly @@ -8644,11 +8745,17 @@ save_reflns_shell.rmerge_f_gt loop_ _alias.definition_id _alias.deprecation_date + _alias.dictionary_uri + _alias.dictionary_version '_reflns_shell_Rmerge_F_obs' 1999-03-24 + https://www.iucr.org/__data/iucr/cif/dictionaries/cif_core_2.1.dic + 2.1 '_reflns_shell.Rmerge_F_obs' . + ? ? '_reflns_shell_Rmerge_F_gt' . + ? ? - _definition.update 2024-02-14 + _definition.update 2024-02-20 _description.text ; Rmerge(F) for reflections in a shell which are significantly intense @@ -8704,11 +8811,17 @@ save_reflns_shell.rmerge_i_gt loop_ _alias.definition_id _alias.deprecation_date + _alias.dictionary_uri + _alias.dictionary_version '_reflns_shell_Rmerge_I_obs' 1999-03-24 + https://www.iucr.org/__data/iucr/cif/dictionaries/cif_core_2.1.dic + 2.1 '_reflns_shell.Rmerge_I_obs' . + ? ? '_reflns_shell_Rmerge_I_gt' . + ? ? - _definition.update 2024-02-14 + _definition.update 2024-02-20 _description.text ; Rmerge(I) for reflections in a shell which are significantly intense @@ -11871,11 +11984,17 @@ save_space_group.it_number loop_ _alias.definition_id _alias.deprecation_date + _alias.dictionary_uri + _alias.dictionary_version '_space_group_IT_number' . + ? ? '_symmetry.Int_Tables_number' . + ? ? '_symmetry_Int_Tables_number' 2003-10-04 + https://www.iucr.org/__data/iucr/cif/dictionaries/cif_core_2.3.dic + 2.3 - _definition.update 2024-02-14 + _definition.update 2024-02-20 _description.text ; The number as assigned in International Tables for Crystallography @@ -12028,8 +12147,13 @@ save_space_group.name_h-m_full loop_ _alias.definition_id _alias.deprecation_date + _alias.dictionary_uri + _alias.dictionary_version '_symmetry.space_group_name_H-M' . + ? ? '_symmetry_space_group_name_H-M' 2003-10-04 + https://www.iucr.org/__data/iucr/cif/dictionaries/cif_core_2.3.dic + 2.3 _definition.update 2025-06-18 _description.text @@ -12127,9 +12251,15 @@ save_space_group.name_hall loop_ _alias.definition_id _alias.deprecation_date + _alias.dictionary_uri + _alias.dictionary_version '_space_group_name_Hall' . + ? ? '_symmetry_space_group_name_Hall' 2003-10-04 + https://www.iucr.org/__data/iucr/cif/dictionaries/cif_core_2.3.dic + 2.3 '_symmetry.space_group_name_Hall' . + ? ? _definition.update 2023-02-13 _description.text @@ -12281,6 +12411,9 @@ save_symmetry.cell_setting _definition_replaced.by '_space_group.crystal_system' _alias.definition_id '_symmetry_cell_setting' _alias.deprecation_date 2003-10-04 + _alias.dictionary_uri + https://www.iucr.org/__data/iucr/cif/dictionaries/cif_core_2.3.dic + _alias.dictionary_version 2.3 _definition.update 2024-02-14 _description.text ; @@ -12417,9 +12550,15 @@ save_space_group_symop.id loop_ _alias.definition_id _alias.deprecation_date + _alias.dictionary_uri + _alias.dictionary_version '_space_group_symop_id' . + ? ? '_symmetry_equiv.pos_site_id' . + ? ? '_symmetry_equiv_pos_site_id' 2003-10-04 + https://www.iucr.org/__data/iucr/cif/dictionaries/cif_core_2.3.dic + 2.3 _definition.update 2024-02-14 _description.text @@ -12472,9 +12611,15 @@ save_space_group_symop.operation_xyz loop_ _alias.definition_id _alias.deprecation_date + _alias.dictionary_uri + _alias.dictionary_version '_space_group_symop_operation_xyz' . + ? ? '_symmetry_equiv.pos_as_xyz' . + ? ? '_symmetry_equiv_pos_as_xyz' 2003-10-04 + https://www.iucr.org/__data/iucr/cif/dictionaries/cif_core_2.3.dic + 2.3 _definition.update 2024-02-14 _description.text @@ -21365,11 +21510,17 @@ save_atom_site.adp_type loop_ _alias.definition_id _alias.deprecation_date + _alias.dictionary_uri + _alias.dictionary_version '_atom_site_ADP_type' . + ? ? '_atom_site_thermal_displace_type' 1999-03-24 + https://www.iucr.org/__data/iucr/cif/dictionaries/cif_core_2.1.dic + 2.1 '_atom_site.thermal_displace_type' . + ? ? - _definition.update 2024-02-14 + _definition.update 2024-02-20 _description.text ; Code for type of atomic displacement parameters used for the site. @@ -22348,9 +22499,15 @@ save_atom_site.site_symmetry_multiplicity loop_ _alias.definition_id _alias.deprecation_date + _alias.dictionary_uri + _alias.dictionary_version '_atom_site_site_symmetry_multiplicity' . + ? ? '_atom_site_symmetry_multiplicity' 2014-05-20 + https://www.iucr.org/__data/iucr/cif/dictionaries/cif_core_2.4.4.dic + 2.4.4 '_atom_site.symmetry_multiplicity' . + ? ? _definition.update 2024-02-14 _description.text @@ -27163,12 +27320,19 @@ save_refine_ls.goodness_of_fit_gt loop_ _alias.definition_id _alias.deprecation_date + _alias.dictionary_uri + _alias.dictionary_version '_refine_ls_goodness_of_fit_gt' . + ? ? '_refine_ls_goodness_of_fit_obs' 1999-03-24 + https://www.iucr.org/__data/iucr/cif/dictionaries/cif_core_2.1.dic + 2.1 '_refine.ls_goodness_of_fit_obs' . + ? ? '_refine.ls_goodness_of_fit_gt' . + ? ? - _definition.update 2024-02-14 + _definition.update 2024-02-20 _description.text ; Least-squares goodness-of-fit parameter S for significantly @@ -27607,10 +27771,17 @@ save_refine_ls.r_factor_gt loop_ _alias.definition_id _alias.deprecation_date + _alias.dictionary_uri + _alias.dictionary_version '_refine_ls_R_factor_obs' 1999-03-24 + https://www.iucr.org/__data/iucr/cif/dictionaries/cif_core_2.1.dic + 2.1 '_refine_ls_R_factor_gt' . + ? ? '_refine.ls_R_factor_obs' . + ? ? '_refine.ls_R_factor_gt' . + ? ? _definition.update 2024-02-14 _description.text @@ -27792,9 +27963,15 @@ save_refine_ls.restrained_s_gt loop_ _alias.definition_id _alias.deprecation_date + _alias.dictionary_uri + _alias.dictionary_version '_refine_ls_restrained_S_obs' 1999-03-24 + https://www.iucr.org/__data/iucr/cif/dictionaries/cif_core_2.1.dic + 2.1 '_refine_ls_restrained_S_gt' . + ? ? '_refine.ls_restrained_S_obs' . + ? ? _definition.update 2024-02-14 _description.text @@ -27957,13 +28134,21 @@ save_refine_ls.shift_over_su_max loop_ _alias.definition_id _alias.deprecation_date + _alias.dictionary_uri + _alias.dictionary_version '_refine_ls_shift_over_su_max' . + ? ? '_refine.ls_shift_over_esd_max' . + ? ? '_refine.ls_shift_over_su_max' . + ? ? '_refine_ls_shift/su_max' . + ? ? '_refine_ls_shift/esd_max' 1999-03-24 + https://www.iucr.org/__data/iucr/cif/dictionaries/cif_core_2.1.dic + 2.1 - _definition.update 2024-02-14 + _definition.update 2024-02-20 _description.text ; The largest ratio of the final least-squares parameter shift @@ -28016,13 +28201,21 @@ save_refine_ls.shift_over_su_mean loop_ _alias.definition_id _alias.deprecation_date + _alias.dictionary_uri + _alias.dictionary_version '_refine_ls_shift_over_su_mean' . + ? ? '_refine.ls_shift_over_esd_mean' . + ? ? '_refine.ls_shift_over_su_mean' . + ? ? '_refine_ls_shift/su_mean' . + ? ? '_refine_ls_shift/esd_mean' 1999-03-24 + https://www.iucr.org/__data/iucr/cif/dictionaries/cif_core_2.1.dic + 2.1 - _definition.update 2024-02-14 + _definition.update 2024-02-20 _description.text ; The average ratio of the final least-squares parameter shift @@ -28204,11 +28397,17 @@ save_refine_ls.wr_factor_gt loop_ _alias.definition_id _alias.deprecation_date + _alias.dictionary_uri + _alias.dictionary_version '_refine_ls_wR_factor_obs' 1999-03-24 + https://www.iucr.org/__data/iucr/cif/dictionaries/cif_core_2.1.dic + 2.1 '_refine.ls_wR_factor_obs' . + ? ? '_refine_ls_wR_factor_gt' . + ? ? - _definition.update 2024-02-14 + _definition.update 2024-02-20 _description.text ; Weighted residual factors for significantly intense reflections @@ -29083,4 +29282,9 @@ save_ Add data item for PaNET experimental method identifier. Added the _dictionary.licensing_SPDX dictionary attribute. + + Added dictionary URIs for deprecated data names. + + Added dictionary URIs and dictionary version numbers for deprecated + data names. ;