From 5108b7c2a257e70f1fadfbb9fae738107b8ce53d Mon Sep 17 00:00:00 2001 From: vaitkus Date: Tue, 20 Feb 2024 11:29:02 +0200 Subject: [PATCH 1/2] Add dictionary URIs for deprecated data names --- cif_core.dic | 184 +++++++++++++++++++++++++++++++++++++++++++++------ 1 file changed, 162 insertions(+), 22 deletions(-) diff --git a/cif_core.dic b/cif_core.dic index c8abab0..3ce7371 100644 --- a/cif_core.dic +++ b/cif_core.dic @@ -2642,11 +2642,15 @@ save_diffrn_detector.description loop_ _alias.definition_id _alias.deprecation_date + _alias.dictionary_uri '_diffrn_radiation_detector' 1997-01-20 + https://www.iucr.org/__data/iucr/cif/dictionaries/cif_core_2.0.1.dic '_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. @@ -2692,11 +2696,15 @@ save_diffrn_detector.dtime loop_ _alias.definition_id _alias.deprecation_date + _alias.dictionary_uri '_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 - _definition.update 2024-02-14 + _definition.update 2024-02-20 _description.text ; The maximum time between two detector signals that cannot be resolved. @@ -4575,12 +4583,17 @@ save_diffrn_refln.intensity_net_su loop_ _alias.definition_id _alias.deprecation_date + _alias.dictionary_uri '_diffrn_refln_intensity_u' . + ? '_diffrn_refln_intensity_sigma' 1999-03-24 + https://www.iucr.org/__data/iucr/cif/dictionaries/cif_core_2.1.dic '_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. @@ -4941,12 +4954,17 @@ save_diffrn_reflns.av_suneti_over_neti loop_ _alias.definition_id _alias.deprecation_date + _alias.dictionary_uri '_diffrn_reflns_av_sigmaI/netI' 1999-03-24 + https://www.iucr.org/__data/iucr/cif/dictionaries/cif_core_2.1.dic '_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. @@ -5382,13 +5400,19 @@ save_diffrn_reflns_class.av_sui_over_i loop_ _alias.definition_id _alias.deprecation_date + _alias.dictionary_uri '_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 - _definition.update 2024-02-14 + _definition.update 2024-02-20 _description.text ; Recorded [sum|su(net I)|/sum|net I|] in a reflection class. @@ -5886,9 +5910,13 @@ save_diffrn_source.description loop_ _alias.definition_id _alias.deprecation_date + _alias.dictionary_uri '_diffrn_source' . + ? '_diffrn_radiation_source' 1997-01-20 + https://www.iucr.org/__data/iucr/cif/dictionaries/cif_core_2.0.1.dic '_diffrn_source.source' . + ? _definition.update 2024-02-14 _description.text @@ -6282,12 +6310,17 @@ save_diffrn_standards.scale_su_average loop_ _alias.definition_id _alias.deprecation_date + _alias.dictionary_uri '_diffrn_standards_scale_sigma' 1999-03-24 + https://www.iucr.org/__data/iucr/cif/dictionaries/cif_core_2.1.dic '_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 @@ -7161,12 +7194,17 @@ save_refln.include_status loop_ _alias.definition_id _alias.deprecation_date + _alias.dictionary_uri '_refln_include_status' . + ? '_refln_observed_status' 1999-03-24 + https://www.iucr.org/__data/iucr/cif/dictionaries/cif_core_2.1.dic '_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 @@ -7925,11 +7963,15 @@ save_reflns.number_gt loop_ _alias.definition_id _alias.deprecation_date + _alias.dictionary_uri '_reflns_number_gt' . + ? '_reflns_number_observed' 1999-03-24 + https://www.iucr.org/__data/iucr/cif/dictionaries/cif_core_2.1.dic '_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 @@ -8010,11 +8052,15 @@ save_reflns.threshold_expression loop_ _alias.definition_id _alias.deprecation_date + _alias.dictionary_uri '_reflns_threshold_expression' . + ? '_reflns_observed_criterion' 1999-03-24 + https://www.iucr.org/__data/iucr/cif/dictionaries/cif_core_2.1.dic '_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 @@ -8587,12 +8633,17 @@ save_reflns_shell.meani_over_sui_all loop_ _alias.definition_id _alias.deprecation_date + _alias.dictionary_uri '_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 '_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 @@ -8616,14 +8667,21 @@ save_reflns_shell.meani_over_sui_gt loop_ _alias.definition_id _alias.deprecation_date + _alias.dictionary_uri '_reflns_shell_meanI_over_sigI_obs' 1999-03-24 + https://www.iucr.org/__data/iucr/cif/dictionaries/cif_core_2.1.dic '_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 '_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 @@ -8668,11 +8726,15 @@ save_reflns_shell.number_measured_gt loop_ _alias.definition_id _alias.deprecation_date + _alias.dictionary_uri '_reflns_shell_number_measured_obs' 1999-03-24 + https://www.iucr.org/__data/iucr/cif/dictionaries/cif_core_2.1.dic '_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 @@ -8741,11 +8803,15 @@ save_reflns_shell.number_unique_gt loop_ _alias.definition_id _alias.deprecation_date + _alias.dictionary_uri '_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 '_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 @@ -8789,11 +8855,15 @@ save_reflns_shell.percent_possible_gt loop_ _alias.definition_id _alias.deprecation_date + _alias.dictionary_uri '_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 '_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 @@ -8848,11 +8918,15 @@ save_reflns_shell.rmerge_f_gt loop_ _alias.definition_id _alias.deprecation_date + _alias.dictionary_uri '_reflns_shell_Rmerge_F_obs' 1999-03-24 + https://www.iucr.org/__data/iucr/cif/dictionaries/cif_core_2.1.dic '_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 @@ -8908,11 +8982,15 @@ save_reflns_shell.rmerge_i_gt loop_ _alias.definition_id _alias.deprecation_date + _alias.dictionary_uri '_reflns_shell_Rmerge_I_obs' 1999-03-24 + https://www.iucr.org/__data/iucr/cif/dictionaries/cif_core_2.1.dic '_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 @@ -12073,11 +12151,15 @@ save_space_group.it_number loop_ _alias.definition_id _alias.deprecation_date + _alias.dictionary_uri '_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 - _definition.update 2024-02-14 + _definition.update 2024-02-20 _description.text ; The number as assigned in International Tables for Crystallography @@ -12230,8 +12312,11 @@ save_space_group.name_h-m_full loop_ _alias.definition_id _alias.deprecation_date + _alias.dictionary_uri '_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 _definition.update 2025-06-18 _description.text @@ -12329,9 +12414,13 @@ save_space_group.name_hall loop_ _alias.definition_id _alias.deprecation_date + _alias.dictionary_uri '_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 '_symmetry.space_group_name_Hall' . + ? _definition.update 2023-02-13 _description.text @@ -12483,6 +12572,8 @@ 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 _definition.update 2024-02-14 _description.text ; @@ -12619,9 +12710,13 @@ save_space_group_symop.id loop_ _alias.definition_id _alias.deprecation_date + _alias.dictionary_uri '_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 _definition.update 2024-02-14 _description.text @@ -12674,9 +12769,13 @@ save_space_group_symop.operation_xyz loop_ _alias.definition_id _alias.deprecation_date + _alias.dictionary_uri '_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 _definition.update 2024-02-14 _description.text @@ -21644,11 +21743,15 @@ save_atom_site.adp_type loop_ _alias.definition_id _alias.deprecation_date + _alias.dictionary_uri '_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 '_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. @@ -22627,9 +22730,13 @@ save_atom_site.site_symmetry_multiplicity loop_ _alias.definition_id _alias.deprecation_date + _alias.dictionary_uri '_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 '_atom_site.symmetry_multiplicity' . + ? _definition.update 2024-02-14 _description.text @@ -27448,12 +27555,17 @@ save_refine_ls.goodness_of_fit_gt loop_ _alias.definition_id _alias.deprecation_date + _alias.dictionary_uri '_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 '_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 @@ -27892,10 +28004,15 @@ save_refine_ls.r_factor_gt loop_ _alias.definition_id _alias.deprecation_date + _alias.dictionary_uri '_refine_ls_R_factor_obs' 1999-03-24 + https://www.iucr.org/__data/iucr/cif/dictionaries/cif_core_2.1.dic '_refine_ls_R_factor_gt' . + ? '_refine.ls_R_factor_obs' . + ? '_refine.ls_R_factor_gt' . + ? _definition.update 2024-02-14 _description.text @@ -28077,9 +28194,13 @@ save_refine_ls.restrained_s_gt loop_ _alias.definition_id _alias.deprecation_date + _alias.dictionary_uri '_refine_ls_restrained_S_obs' 1999-03-24 + https://www.iucr.org/__data/iucr/cif/dictionaries/cif_core_2.1.dic '_refine_ls_restrained_S_gt' . + ? '_refine.ls_restrained_S_obs' . + ? _definition.update 2024-02-14 _description.text @@ -28242,13 +28363,19 @@ save_refine_ls.shift_over_su_max loop_ _alias.definition_id _alias.deprecation_date + _alias.dictionary_uri '_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 - _definition.update 2024-02-14 + _definition.update 2024-02-20 _description.text ; The largest ratio of the final least-squares parameter shift @@ -28301,13 +28428,19 @@ save_refine_ls.shift_over_su_mean loop_ _alias.definition_id _alias.deprecation_date + _alias.dictionary_uri '_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 - _definition.update 2024-02-14 + _definition.update 2024-02-20 _description.text ; The average ratio of the final least-squares parameter shift @@ -28489,11 +28622,15 @@ save_refine_ls.wr_factor_gt loop_ _alias.definition_id _alias.deprecation_date + _alias.dictionary_uri '_refine_ls_wR_factor_obs' 1999-03-24 + https://www.iucr.org/__data/iucr/cif/dictionaries/cif_core_2.1.dic '_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 @@ -29267,6 +29404,7 @@ save_ equipment. Added the _dictionary.licensing_SPDX dictionary attribute. + Renamed the Head category from 'CIF_CORE' to 'CIF_CORE_HEAD'. Corrected the definition of a* in _atom_site.B_iso_or_equiv and @@ -29297,4 +29435,6 @@ save_ Changed the _diffrn_source.device data item enumeration value from 'rot_anode' to 'rot-anode'. + + Added dictionary URIs for deprecated data names. ; From e2fb3790a9853d72dda79fbaa9478a1bd59d5187 Mon Sep 17 00:00:00 2001 From: vaitkus Date: Thu, 4 Apr 2024 15:04:14 +0300 Subject: [PATCH 2/2] Add dictionary version numbers for deprecated items --- cif_core.dic | 257 ++++++++++++++++++++++++++++++++------------------- 1 file changed, 161 insertions(+), 96 deletions(-) diff --git a/cif_core.dic b/cif_core.dic index 3ce7371..d60f008 100644 --- a/cif_core.dic +++ b/cif_core.dic @@ -2643,14 +2643,16 @@ save_diffrn_detector.description _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 2024-02-20 + _definition.update 2026-05-05 _description.text ; Description of the type of diffraction radiation detector. @@ -2697,14 +2699,16 @@ save_diffrn_detector.dtime _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 2024-02-20 + _definition.update 2026-05-05 _description.text ; The maximum time between two detector signals that cannot be resolved. @@ -4584,16 +4588,18 @@ save_diffrn_refln.intensity_net_su _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 2024-02-20 + _definition.update 2026-05-05 _description.text ; Standard uncertainty of _diffrn_refln.intensity_net. @@ -4955,16 +4961,18 @@ save_diffrn_reflns.av_suneti_over_neti _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 2024-02-20 + _definition.update 2026-05-05 _description.text ; Recorded [sum |su(netI)| / sum |netI|] for all measured reflections. @@ -5401,18 +5409,20 @@ save_diffrn_reflns_class.av_sui_over_i _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 2024-02-20 + _definition.update 2026-05-05 _description.text ; Recorded [sum|su(net I)|/sum|net I|] in a reflection class. @@ -5911,12 +5921,14 @@ save_diffrn_source.description _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 @@ -6311,16 +6323,18 @@ save_diffrn_standards.scale_su_average _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 2024-02-20 + _definition.update 2026-05-05 _description.text ; The average standard uncertainty of the individual standard scales @@ -7195,16 +7209,18 @@ save_refln.include_status _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 2024-02-20 + _definition.update 2026-05-05 _description.text ; Code indicating how the reflection was included in the refinement @@ -7964,14 +7980,16 @@ save_reflns.number_gt _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 2024-02-20 + _definition.update 2026-05-05 _description.text ; Count of reflections in the REFLN set (not the DIFFRN_REFLN set) which @@ -8053,14 +8071,16 @@ save_reflns.threshold_expression _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 2024-02-20 + _definition.update 2026-05-05 _description.text ; Description of the criterion used to classify a reflection as having a @@ -8634,16 +8654,18 @@ save_reflns_shell.meani_over_sui_all _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 2024-02-20 + _definition.update 2026-05-05 _description.text ; Ratio of the mean intensity in a shell to the mean standard uncertainty @@ -8668,20 +8690,23 @@ save_reflns_shell.meani_over_sui_gt _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 2024-02-20 + _definition.update 2026-05-05 _description.text ; Ratio of the mean intensity of significantly intense reflections (see @@ -8727,14 +8752,16 @@ save_reflns_shell.number_measured_gt _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 2024-02-20 + _definition.update 2026-05-05 _description.text ; Number of reflections measured for this resolution shell which are @@ -8804,14 +8831,16 @@ save_reflns_shell.number_unique_gt _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 2024-02-20 + _definition.update 2026-05-05 _description.text ; Number of symmetry-unique reflections present in this reflection shell @@ -8856,14 +8885,16 @@ save_reflns_shell.percent_possible_gt _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 2024-02-20 + _definition.update 2026-05-05 _description.text ; Percentage of reflections present in this shell which are significantly @@ -8919,14 +8950,16 @@ save_reflns_shell.rmerge_f_gt _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 2024-02-20 + _definition.update 2026-05-05 _description.text ; Rmerge(F) for reflections in a shell which are significantly intense @@ -8983,14 +9016,16 @@ save_reflns_shell.rmerge_i_gt _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 2024-02-20 + _definition.update 2026-05-05 _description.text ; Rmerge(I) for reflections in a shell which are significantly intense @@ -12152,14 +12187,16 @@ save_space_group.it_number _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 2024-02-20 + _definition.update 2026-05-05 _description.text ; The number as assigned in International Tables for Crystallography @@ -12313,10 +12350,12 @@ save_space_group.name_h-m_full _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 @@ -12415,12 +12454,14 @@ save_space_group.name_hall _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 @@ -12574,6 +12615,7 @@ save_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 ; @@ -12711,12 +12753,14 @@ save_space_group_symop.id _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 @@ -12770,12 +12814,14 @@ save_space_group_symop.operation_xyz _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 @@ -21744,14 +21790,16 @@ save_atom_site.adp_type _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 2024-02-20 + _definition.update 2026-05-05 _description.text ; Code for type of atomic displacement parameters used for the site. @@ -22731,12 +22779,14 @@ save_atom_site.site_symmetry_multiplicity _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 @@ -27556,16 +27606,18 @@ save_refine_ls.goodness_of_fit_gt _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 2024-02-20 + _definition.update 2026-05-05 _description.text ; Least-squares goodness-of-fit parameter S for significantly @@ -28005,14 +28057,16 @@ save_refine_ls.r_factor_gt _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 @@ -28195,12 +28249,14 @@ save_refine_ls.restrained_s_gt _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 @@ -28364,18 +28420,20 @@ save_refine_ls.shift_over_su_max _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 2024-02-20 + _definition.update 2026-05-05 _description.text ; The largest ratio of the final least-squares parameter shift @@ -28429,18 +28487,20 @@ save_refine_ls.shift_over_su_mean _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 2024-02-20 + _definition.update 2026-05-05 _description.text ; The average ratio of the final least-squares parameter shift @@ -28623,14 +28683,16 @@ save_refine_ls.wr_factor_gt _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 2024-02-20 + _definition.update 2026-05-05 _description.text ; Weighted residual factors for significantly intense reflections @@ -29437,4 +29499,7 @@ save_ from 'rot_anode' to 'rot-anode'. Added dictionary URIs for deprecated data names. + + Added dictionary URIs and dictionary version numbers for deprecated + data names. ;