From 2ec61e3181bd2eb94d553e9b4b7eb0cf165a78cc Mon Sep 17 00:00:00 2001 From: rowlesmr Date: Sun, 25 Jun 2023 12:18:51 +0800 Subject: [PATCH 01/72] Add _exptl_absorpt.coefficient_mu_su --- cif_core.dic | 31 +++++++++++++++++++++++++------ 1 file changed, 25 insertions(+), 6 deletions(-) diff --git a/cif_core.dic b/cif_core.dic index 62271f6..aebb2ea 100644 --- a/cif_core.dic +++ b/cif_core.dic @@ -10,7 +10,7 @@ data_CORE_DIC _dictionary.title CORE_DIC _dictionary.class Instance _dictionary.version 3.3.0 - _dictionary.date 2023-06-19 + _dictionary.date 2023-06-25 _dictionary.uri https://raw.githubusercontent.com/COMCIFS/cif_core/master/cif_core.dic _dictionary.ddl_conformance 4.1.0 @@ -9890,16 +9890,16 @@ save_exptl_absorpt.coefficient_mu '_exptl_absorpt_coefficient_mu' '_exptl.absorpt_coefficient_mu' - _definition.update 2012-11-22 + _definition.update 2023-06-25 _description.text ; - Absorption coefficient mu calculated from the atomic content of + Linear absorption coefficient, μ, calculated from the atomic content of the cell, the density and the radiation wavelength. ; _name.category_id exptl_absorpt _name.object_id coefficient_mu - _type.purpose Number - _type.source Recorded + _type.purpose Measurand + _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0: @@ -9907,6 +9907,23 @@ save_exptl_absorpt.coefficient_mu save_ +save_exptl_absorpt.coefficient_mu_su + + _definition.id 'exptl_absorpt.coefficient_mu_su' + _definition.update 2023-06-25 + _description.text +; + Standard uncertainty of _exptl_absorpt.coefficient_mu. +; + _name.category_id exptl_absorpt + _name.object_id coefficient_mu_su + _name.linked_item_id '_exptl_absorpt.coefficient_mu' + _units.code reciprocal_millimetres + + _import.get [{'file':templ_attr.cif 'save':general_su}] + +save_ + save_exptl_absorpt.correction_t_max _definition.id '_exptl_absorpt.correction_T_max' @@ -27550,7 +27567,7 @@ save_ inv_Mott_Bethe_coefs to allow for an arbitrary number of coefficients in the definition of form factors. ; - 3.3.0 2023-06-19 + 3.3.0 2023-06-25 ; # Please update the date above and describe the change below until # ready for the next release @@ -27578,4 +27595,6 @@ save_ units of several data items to 'unspecified'. Added the default value of '1_555' to the site symmetry data items. + + Redefined _exptl_absorpt.coefficient_mu as Derived Measurand. Added SU. ; From 3d328c01036142f0e3afd34fcf37cc94197388d3 Mon Sep 17 00:00:00 2001 From: rowlesmr Date: Sun, 25 Jun 2023 12:32:35 +0800 Subject: [PATCH 02/72] Changed source of _diffrn.ambient_temperature_su to match _diffrn.ambient_temperature --- cif_core.dic | 7 +++---- 1 file changed, 3 insertions(+), 4 deletions(-) diff --git a/cif_core.dic b/cif_core.dic index aebb2ea..d13e723 100644 --- a/cif_core.dic +++ b/cif_core.dic @@ -221,17 +221,16 @@ save_diffrn.ambient_temperature_su '_diffrn_ambient_temp_su' '_diffrn.ambient_temp_esd' - _definition.update 2021-03-03 + _definition.update 2023-06-25 _description.text ; - Standard uncertainty of the mean temperature - at which intensities were measured. + Standard uncertainty of _diffrn.ambient_temperature. ; _name.category_id diffrn _name.object_id ambient_temperature_su _name.linked_item_id '_diffrn.ambient_temperature' _type.purpose SU - _type.source Related + _type.source Recorded _type.container Single _type.contents Real _units.code kelvins From da4c309af36ee983d0f46d9c64c593ab52a52bd7 Mon Sep 17 00:00:00 2001 From: rowlesmr Date: Sun, 25 Jun 2023 12:37:46 +0800 Subject: [PATCH 03/72] Changed source of _cell.reciprocal_*_su to match _cell.reciprocal_* --- cif_core.dic | 18 ++++++++++-------- 1 file changed, 10 insertions(+), 8 deletions(-) diff --git a/cif_core.dic b/cif_core.dic index d13e723..3bb5f0c 100644 --- a/cif_core.dic +++ b/cif_core.dic @@ -986,7 +986,7 @@ save_cell.reciprocal_angle_alpha_su '_cell_reciprocal_angle_alpha_su' '_cell.reciprocal_angle_alpha_esd' - _definition.update 2021-03-03 + _definition.update 2023-06-25 _description.text ; Standard uncertainty of the reciprocal of the angle @@ -996,7 +996,7 @@ save_cell.reciprocal_angle_alpha_su _name.object_id reciprocal_angle_alpha_su _name.linked_item_id '_cell.reciprocal_angle_alpha' _type.purpose SU - _type.source Related + _type.source Derived _type.container Single _type.contents Real _units.code degrees @@ -1043,7 +1043,7 @@ save_cell.reciprocal_angle_beta_su '_cell_reciprocal_angle_beta_su' '_cell.reciprocal_angle_beta_esd' - _definition.update 2021-03-03 + _definition.update 2023-06-25 _description.text ; Standard uncertainty of the reciprocal of the angle @@ -1053,7 +1053,7 @@ save_cell.reciprocal_angle_beta_su _name.object_id reciprocal_angle_beta_su _name.linked_item_id '_cell.reciprocal_angle_beta' _type.purpose SU - _type.source Related + _type.source Derived _type.container Single _type.contents Real _units.code degrees @@ -1151,7 +1151,7 @@ save_cell.reciprocal_length_a_su '_cell_reciprocal_length_a_su' '_cell.reciprocal_length_a_esd' - _definition.update 2021-03-03 + _definition.update 2023-06-25 _description.text ; Standard uncertainty of the reciprocal of the _cell.length_a. @@ -1160,7 +1160,7 @@ save_cell.reciprocal_length_a_su _name.object_id reciprocal_length_a_su _name.linked_item_id '_cell.reciprocal_length_a' _type.purpose SU - _type.source Related + _type.source Derived _type.container Single _type.contents Real _units.code reciprocal_angstroms @@ -1201,7 +1201,7 @@ save_cell.reciprocal_length_b_su '_cell_reciprocal_length_b_su' '_cell.reciprocal_length_b_esd' - _definition.update 2021-03-03 + _definition.update 2023-06-25 _description.text ; Standard uncertainty of the reciprocal of the _cell.length_b. @@ -1210,7 +1210,7 @@ save_cell.reciprocal_length_b_su _name.object_id reciprocal_length_b_su _name.linked_item_id '_cell.reciprocal_length_b' _type.purpose SU - _type.source Related + _type.source Derived _type.container Single _type.contents Real _units.code reciprocal_angstroms @@ -27596,4 +27596,6 @@ save_ Added the default value of '1_555' to the site symmetry data items. Redefined _exptl_absorpt.coefficient_mu as Derived Measurand. Added SU. + + ; From a734fc1236217d569fa0313e7cd20257b916caf6 Mon Sep 17 00:00:00 2001 From: rowlesmr Date: Sun, 25 Jun 2023 12:39:20 +0800 Subject: [PATCH 04/72] _cell.volume_su to Derived to match _cell.volume --- cif_core.dic | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/cif_core.dic b/cif_core.dic index 3bb5f0c..bfe3730 100644 --- a/cif_core.dic +++ b/cif_core.dic @@ -1703,7 +1703,7 @@ save_cell.volume_su '_cell_volume_su' '_cell.volume_esd' - _definition.update 2014-06-08 + _definition.update 2023-06-25 _description.text ; Standard uncertainty of the volume of the crystal unit cell. @@ -1712,7 +1712,7 @@ save_cell.volume_su _name.object_id volume_su _name.linked_item_id '_cell.volume' _type.purpose SU - _type.source Related + _type.source Derived _type.container Single _type.contents Real _units.code angstrom_cubed From ab7907fffa5c51e4e9177091952f2b9285a430f0 Mon Sep 17 00:00:00 2001 From: rowlesmr Date: Sun, 25 Jun 2023 12:40:10 +0800 Subject: [PATCH 05/72] change source _cell_measurement.pressure_su to Recorded to match _cell_measurement.pressure --- cif_core.dic | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/cif_core.dic b/cif_core.dic index bfe3730..a3e347f 100644 --- a/cif_core.dic +++ b/cif_core.dic @@ -1817,7 +1817,7 @@ save_cell_measurement.pressure_su '_cell_measurement_pressure_su' '_cell_measurement.pressure_esd' - _definition.update 2022-05-22 + _definition.update 2023-06-25 _description.text ; ** DEPRECATED ** @@ -1829,7 +1829,7 @@ save_cell_measurement.pressure_su _name.object_id pressure_su _name.linked_item_id '_cell_measurement.pressure' _type.purpose SU - _type.source Related + _type.source Recorded _type.container Single _type.contents Real _units.code kilopascals From f09af66be42f5985b2dce00713fa02f8769d9678 Mon Sep 17 00:00:00 2001 From: rowlesmr Date: Sun, 25 Jun 2023 12:40:52 +0800 Subject: [PATCH 06/72] _cell_measurement.temperature_su is Recorded --- cif_core.dic | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/cif_core.dic b/cif_core.dic index a3e347f..1209ba5 100644 --- a/cif_core.dic +++ b/cif_core.dic @@ -1930,7 +1930,7 @@ save_cell_measurement.temperature_su '_cell_measurement_temp_su' '_cell_measurement.temp_esd' - _definition.update 2022-05-22 + _definition.update 2023-06-25 _description.text ; ** DEPRECATED ** @@ -1942,7 +1942,7 @@ save_cell_measurement.temperature_su _name.object_id temperature_su _name.linked_item_id '_cell_measurement.temperature' _type.purpose SU - _type.source Related + _type.source Recorded _type.container Single _type.contents Real _units.code kelvins From 62b241ffacc0052adccb4b4490914e7cd4db689f Mon Sep 17 00:00:00 2001 From: rowlesmr Date: Sun, 25 Jun 2023 12:42:33 +0800 Subject: [PATCH 07/72] _diffrn_radiation_wavelength.value_su is Assigned --- cif_core.dic | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/cif_core.dic b/cif_core.dic index 1209ba5..46ff41a 100644 --- a/cif_core.dic +++ b/cif_core.dic @@ -3464,7 +3464,7 @@ save_diffrn_radiation_wavelength.value_su '_diffrn_radiation_wavelength_su' '_diffrn_radiation_wavelength.wavelength_su' - _definition.update 2021-08-03 + _definition.update 2023-06-25 _description.text ; Standard uncertainty of the wavelength of radiation used in diffraction @@ -3474,7 +3474,7 @@ save_diffrn_radiation_wavelength.value_su _name.object_id value_su _name.linked_item_id '_diffrn_radiation_wavelength.value' _type.purpose SU - _type.source Related + _type.source Assigned _type.container Single _type.contents Real _units.code angstroms From dd5b815faf25e53c5770515a92529f5877e67320 Mon Sep 17 00:00:00 2001 From: rowlesmr Date: Sun, 25 Jun 2023 12:44:07 +0800 Subject: [PATCH 08/72] _refln.f_meas_su is Derived --- cif_core.dic | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/cif_core.dic b/cif_core.dic index 46ff41a..73e064f 100644 --- a/cif_core.dic +++ b/cif_core.dic @@ -6300,7 +6300,7 @@ save_refln.f_meas_su '_refln.F_meas_sigma' '_refln_F_meas_su' - _definition.update 2021-03-03 + _definition.update 2023-06-25 _description.text ; Standard uncertainty of the measured structure factor amplitude. @@ -6309,7 +6309,7 @@ save_refln.f_meas_su _name.object_id F_meas_su _name.linked_item_id '_refln.F_meas' _type.purpose SU - _type.source Related + _type.source Derived _type.container Single _type.contents Real _method.purpose Definition From a3c6b56b9b4793a262947b4c6895f30c757258ef Mon Sep 17 00:00:00 2001 From: rowlesmr Date: Sun, 25 Jun 2023 12:45:28 +0800 Subject: [PATCH 09/72] _refln.f_squared_meas_su is Derived --- cif_core.dic | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/cif_core.dic b/cif_core.dic index 73e064f..5170e77 100644 --- a/cif_core.dic +++ b/cif_core.dic @@ -6414,7 +6414,7 @@ save_refln.f_squared_meas_su '_refln.F_squared_sigma' '_refln_F_squared_meas_su' - _definition.update 2021-03-03 + _definition.update 2023-06-25 _description.text ; Standard uncertainty of the measured structure factor squared. @@ -6423,7 +6423,7 @@ save_refln.f_squared_meas_su _name.object_id F_squared_meas_su _name.linked_item_id '_refln.F_squared_meas' _type.purpose SU - _type.source Related + _type.source Derived _type.container Single _type.contents Real _method.purpose Definition From c15895675edfe2d7c251319e648252e637b925b7 Mon Sep 17 00:00:00 2001 From: rowlesmr Date: Sun, 25 Jun 2023 12:46:20 +0800 Subject: [PATCH 10/72] _refln.intensity_meas_su is Recorded --- cif_core.dic | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/cif_core.dic b/cif_core.dic index 5170e77..94884d9 100644 --- a/cif_core.dic +++ b/cif_core.dic @@ -6693,7 +6693,7 @@ save_refln.intensity_meas_su '_refln.intensity_sigma' '_refln_intensity_sigma' - _definition.update 2021-03-03 + _definition.update 2023-06-25 _description.text ; Standard uncertainty of the measured intensity. @@ -6702,7 +6702,7 @@ save_refln.intensity_meas_su _name.object_id intensity_meas_su _name.linked_item_id '_refln.intensity_meas' _type.purpose SU - _type.source Related + _type.source Recorded _type.container Single _type.contents Real _units.code none From 6f33050bed061c15c72cb05abda20cc14e614c1e Mon Sep 17 00:00:00 2001 From: rowlesmr Date: Sun, 25 Jun 2023 12:47:18 +0800 Subject: [PATCH 11/72] _chemical.temperature_decomposition_su is Recorded --- cif_core.dic | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/cif_core.dic b/cif_core.dic index 94884d9..502584c 100644 --- a/cif_core.dic +++ b/cif_core.dic @@ -9141,7 +9141,7 @@ save_chemical.temperature_decomposition_su '_chemical_temperature_decomposition_su' '_chemical.temperature_decomposition_esd' - _definition.update 2021-03-03 + _definition.update 2023-06-25 _description.text ; Standard uncertainty of the temperature at which @@ -9151,7 +9151,7 @@ save_chemical.temperature_decomposition_su _name.object_id temperature_decomposition_su _name.linked_item_id '_chemical.temperature_decomposition' _type.purpose SU - _type.source Related + _type.source Recorded _type.container Single _type.contents Real _units.code kelvins From b0c88499e21513ffc0bde2093b572bcc75dfbf99 Mon Sep 17 00:00:00 2001 From: rowlesmr Date: Sun, 25 Jun 2023 12:48:41 +0800 Subject: [PATCH 12/72] _chemical.temperature_sublimation_su is Recorded --- cif_core.dic | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/cif_core.dic b/cif_core.dic index 502584c..99e142b 100644 --- a/cif_core.dic +++ b/cif_core.dic @@ -9229,7 +9229,7 @@ save_chemical.temperature_sublimation_su '_chemical_temperature_sublimation_su' '_chemical.temperature_sublimation_esd' - _definition.update 2021-03-03 + _definition.update 2023-06-25 _description.text ; Standard uncertainty of the temperature at which @@ -9239,7 +9239,7 @@ save_chemical.temperature_sublimation_su _name.object_id temperature_sublimation_su _name.linked_item_id '_chemical.temperature_sublimation' _type.purpose SU - _type.source Related + _type.source Recorded _type.container Single _type.contents Real _units.code kelvins From 7eb07983ea1388020de71223d59461d362494e9e Mon Sep 17 00:00:00 2001 From: rowlesmr Date: Sun, 25 Jun 2023 12:49:28 +0800 Subject: [PATCH 13/72] _exptl_crystal.density_meas_su is Recorded --- cif_core.dic | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/cif_core.dic b/cif_core.dic index 99e142b..106257c 100644 --- a/cif_core.dic +++ b/cif_core.dic @@ -10247,7 +10247,7 @@ save_exptl_crystal.density_meas_su '_exptl_crystal_density_meas_su' '_exptl_crystal.density_meas_esd' - _definition.update 2021-03-03 + _definition.update 2023-06-25 _description.text ; Standard uncertainty of the crystal density measured @@ -10257,7 +10257,7 @@ save_exptl_crystal.density_meas_su _name.object_id density_meas_su _name.linked_item_id '_exptl_crystal.density_meas' _type.purpose SU - _type.source Related + _type.source Recorded _type.container Single _type.contents Real _units.code megagrams_per_metre_cubed From 2fc18524e9435b01d104e7cf3876223ddc052708 Mon Sep 17 00:00:00 2001 From: rowlesmr Date: Sun, 25 Jun 2023 12:50:08 +0800 Subject: [PATCH 14/72] _exptl_crystal.density_meas_temp_su is Recorded --- cif_core.dic | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/cif_core.dic b/cif_core.dic index 106257c..b73f993 100644 --- a/cif_core.dic +++ b/cif_core.dic @@ -10341,7 +10341,7 @@ save_exptl_crystal.density_meas_temp_su '_exptl_crystal_density_meas_temp_su' '_exptl_crystal.density_meas_temp_esd' - _definition.update 2012-11-22 + _definition.update 2023-06-25 _description.text ; Standard uncertainty of the temperature at @@ -10351,7 +10351,7 @@ save_exptl_crystal.density_meas_temp_su _name.object_id density_meas_temp_su _name.linked_item_id '_exptl_crystal.density_meas_temp' _type.purpose SU - _type.source Related + _type.source Recorded _type.container Single _type.contents Real _units.code kelvins From 2a9b9bb499ed50c2a04ef774325b6c5919387ad2 Mon Sep 17 00:00:00 2001 From: rowlesmr Date: Sun, 25 Jun 2023 12:52:00 +0800 Subject: [PATCH 15/72] _geom_angle.value_su is Derived --- cif_core.dic | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/cif_core.dic b/cif_core.dic index b73f993..6373aa3 100644 --- a/cif_core.dic +++ b/cif_core.dic @@ -12679,7 +12679,7 @@ save_geom_angle.value_su '_geom_angle_su' '_geom_angle.value_esd' - _definition.update 2021-03-03 + _definition.update 2023-06-25 _description.text ; Standard uncertainty of the angle defined by @@ -12689,7 +12689,7 @@ save_geom_angle.value_su _name.object_id value_su _name.linked_item_id '_geom_angle.value' _type.purpose SU - _type.source Related + _type.source Derived _type.container Single _type.contents Real _units.code degrees From f401f0ed8125d4df5424ae84a18853993813f4d4 Mon Sep 17 00:00:00 2001 From: rowlesmr Date: Sun, 25 Jun 2023 12:57:14 +0800 Subject: [PATCH 16/72] _geom_bond.distance_su is Derived --- cif_core.dic | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/cif_core.dic b/cif_core.dic index 6373aa3..6983c3e 100644 --- a/cif_core.dic +++ b/cif_core.dic @@ -12827,7 +12827,7 @@ save_geom_bond.distance_su '_geom_bond_distance_su' '_geom_bond.dist_esd' - _definition.update 2021-03-03 + _definition.update 2023-06-25 _description.text ; Standard uncertainty of the intramolecular bond distance @@ -12837,7 +12837,7 @@ save_geom_bond.distance_su _name.object_id distance_su _name.linked_item_id '_geom_bond.distance' _type.purpose SU - _type.source Related + _type.source Derived _type.container Single _type.contents Real _units.code angstroms From 5bdefa7f0dd7b1376bc01e42b9a038ea6f2996e1 Mon Sep 17 00:00:00 2001 From: rowlesmr Date: Sun, 25 Jun 2023 12:57:50 +0800 Subject: [PATCH 17/72] _geom_contact.distance_su is Derived --- cif_core.dic | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/cif_core.dic b/cif_core.dic index 6983c3e..e3867ca 100644 --- a/cif_core.dic +++ b/cif_core.dic @@ -13117,7 +13117,7 @@ save_geom_contact.distance_su '_geom_contact_distance_su' '_geom_contact.dist_esd' - _definition.update 2021-03-03 + _definition.update 2023-06-25 _description.text ; Standard uncertainty of the intermolecular distance between @@ -13127,7 +13127,7 @@ save_geom_contact.distance_su _name.object_id distance_su _name.linked_item_id '_geom_contact.distance' _type.purpose SU - _type.source Related + _type.source Derived _type.container Single _type.contents Real _units.code angstroms From 2dde104f4cc971291630ff807cce18c30b94d302 Mon Sep 17 00:00:00 2001 From: rowlesmr Date: Sun, 25 Jun 2023 12:58:21 +0800 Subject: [PATCH 18/72] _geom_hbond.angle_dha_su is derived --- cif_core.dic | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/cif_core.dic b/cif_core.dic index e3867ca..7bc4d6f 100644 --- a/cif_core.dic +++ b/cif_core.dic @@ -13280,7 +13280,7 @@ save_geom_hbond.angle_dha_su '_geom_hbond_angle_DHA_su' '_geom_hbond.angle_DHA_esd' - _definition.update 2021-03-03 + _definition.update 2023-06-25 _description.text ; Standard uncertainty of the angle subtended by the sites identified @@ -13290,7 +13290,7 @@ save_geom_hbond.angle_dha_su _name.object_id angle_DHA_su _name.linked_item_id '_geom_hbond.angle_DHA' _type.purpose SU - _type.source Related + _type.source Derived _type.container Single _type.contents Real _units.code degrees From 2f64ecd8062491a4e713098fd34e307ebd356385 Mon Sep 17 00:00:00 2001 From: rowlesmr Date: Sun, 25 Jun 2023 13:06:00 +0800 Subject: [PATCH 19/72] _geom_hbond.distance_da_su is Derived --- cif_core.dic | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/cif_core.dic b/cif_core.dic index 7bc4d6f..6e65d29 100644 --- a/cif_core.dic +++ b/cif_core.dic @@ -13392,7 +13392,7 @@ save_geom_hbond.distance_da_su '_geom_hbond_distance_DA_su' '_geom_hbond.dist_DA_esd' - _definition.update 2021-03-03 + _definition.update 2023-06-25 _description.text ; Standard uncertainty of the set of data items which specify @@ -13402,7 +13402,7 @@ save_geom_hbond.distance_da_su _name.object_id distance_DA_su _name.linked_item_id '_geom_hbond.distance_DA' _type.purpose SU - _type.source Related + _type.source Derived _type.container Single _type.contents Real _units.code angstroms From 04e59560eec2688b70b86c0e09e44df319dae71e Mon Sep 17 00:00:00 2001 From: rowlesmr Date: Sun, 25 Jun 2023 13:06:32 +0800 Subject: [PATCH 20/72] _geom_hbond.distance_dh_su is Derived --- cif_core.dic | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/cif_core.dic b/cif_core.dic index 6e65d29..3d2ee72 100644 --- a/cif_core.dic +++ b/cif_core.dic @@ -13456,7 +13456,7 @@ save_geom_hbond.distance_dh_su '_geom_hbond_distance_DH_su' '_geom_hbond.dist_DH_esd' - _definition.update 2021-03-03 + _definition.update 2023-06-25 _description.text ; Standard uncertainty of the set of data items which specify @@ -13466,7 +13466,7 @@ save_geom_hbond.distance_dh_su _name.object_id distance_DH_su _name.linked_item_id '_geom_hbond.distance_DH' _type.purpose SU - _type.source Related + _type.source Derived _type.container Single _type.contents Real _units.code angstroms From 7e6ccb926d52d41bff40474d4300c7b3e813826f Mon Sep 17 00:00:00 2001 From: rowlesmr Date: Sun, 25 Jun 2023 13:07:40 +0800 Subject: [PATCH 21/72] _geom_hbond.distance_ha_su is Derived --- cif_core.dic | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/cif_core.dic b/cif_core.dic index 3d2ee72..bfc1d13 100644 --- a/cif_core.dic +++ b/cif_core.dic @@ -13520,7 +13520,7 @@ save_geom_hbond.distance_ha_su '_geom_hbond_distance_HA_su' '_geom_hbond.dist_HA_esd' - _definition.update 2021-03-03 + _definition.update 2023-06-25 _description.text ; Standard uncertainty of the set of data items which specify @@ -13530,7 +13530,7 @@ save_geom_hbond.distance_ha_su _name.object_id distance_HA_su _name.linked_item_id '_geom_hbond.distance_HA' _type.purpose SU - _type.source Related + _type.source Derived _type.container Single _type.contents Real _units.code angstroms From 77c649a7fe66f7169683202a6faaa007d8b22e0a Mon Sep 17 00:00:00 2001 From: rowlesmr Date: Sun, 25 Jun 2023 13:08:06 +0800 Subject: [PATCH 22/72] _geom_torsion.angle_su is Derived --- cif_core.dic | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/cif_core.dic b/cif_core.dic index bfc1d13..be129cb 100644 --- a/cif_core.dic +++ b/cif_core.dic @@ -13744,7 +13744,7 @@ save_geom_torsion.angle_su '_geom_torsion_su' '_geom_torsion.value_esd' - _definition.update 2021-03-03 + _definition.update 2023-06-25 _description.text ; Standard uncertainty of the torsion angle. @@ -13753,7 +13753,7 @@ save_geom_torsion.angle_su _name.object_id angle_su _name.linked_item_id '_geom_torsion.angle' _type.purpose SU - _type.source Related + _type.source Derived _type.container Single _type.contents Real _units.code degrees From 848adbeb57cb0fc04630dcba83d52789cc0d75fd Mon Sep 17 00:00:00 2001 From: rowlesmr Date: Sun, 25 Jun 2023 13:08:59 +0800 Subject: [PATCH 23/72] _atom_site.b_equiv_geom_mean_su is Derived --- cif_core.dic | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/cif_core.dic b/cif_core.dic index be129cb..aef6120 100644 --- a/cif_core.dic +++ b/cif_core.dic @@ -20617,7 +20617,7 @@ save_atom_site.b_equiv_geom_mean_su '_atom_site_B_equiv_geom_mean_su' '_atom_site.B_equiv_geom_mean_esd' - _definition.update 2021-03-03 + _definition.update 2023-06-25 _description.text ; Standard uncertainty of the equivalent isotropic atomic displacement @@ -20628,7 +20628,7 @@ save_atom_site.b_equiv_geom_mean_su _name.object_id B_equiv_geom_mean_su _name.linked_item_id '_atom_site.B_equiv_geom_mean' _type.purpose SU - _type.source Related + _type.source Derived _type.container Single _type.contents Real _units.code angstrom_squared From bf4a5e335cf1c3a964a1eeb916ba659c093fd18e Mon Sep 17 00:00:00 2001 From: rowlesmr Date: Sun, 25 Jun 2023 13:09:28 +0800 Subject: [PATCH 24/72] _atom_site.b_iso_or_equiv_su is Derived --- cif_core.dic | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/cif_core.dic b/cif_core.dic index aef6120..c182698 100644 --- a/cif_core.dic +++ b/cif_core.dic @@ -20677,7 +20677,7 @@ save_atom_site.b_iso_or_equiv_su '_atom_site_B_iso_or_equiv_su' '_atom_site.B_iso_or_equiv_esd' - _definition.update 2023-01-16 + _definition.update 2023-06-25 _description.text ; Standard uncertainty of the isotropic atomic displacement parameter, @@ -20689,7 +20689,7 @@ save_atom_site.b_iso_or_equiv_su _name.object_id B_iso_or_equiv_su _name.linked_item_id '_atom_site.B_iso_or_equiv' _type.purpose SU - _type.source Related + _type.source Derived _type.container Single _type.contents Real _units.code angstrom_squared From c7388100b856adbafd8e03feb4228c8b3c41ac6b Mon Sep 17 00:00:00 2001 From: rowlesmr Date: Sun, 25 Jun 2023 13:09:59 +0800 Subject: [PATCH 25/72] _atom_site.occupancy_su is Derived --- cif_core.dic | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/cif_core.dic b/cif_core.dic index c182698..4c188c3 100644 --- a/cif_core.dic +++ b/cif_core.dic @@ -21300,7 +21300,7 @@ save_atom_site.occupancy_su '_atom_site_occupancy_su' '_atom_site.occupancy_esd' - _definition.update 2021-03-03 + _definition.update 2023-06-25 _description.text ; Standard uncertainty of the fraction of the atom type @@ -21310,7 +21310,7 @@ save_atom_site.occupancy_su _name.object_id occupancy_su _name.linked_item_id '_atom_site.occupancy' _type.purpose SU - _type.source Related + _type.source Derived _type.container Single _type.contents Real _units.code none From 7d49c324c5664d84cfd82f276a4b8757fbfd40bd Mon Sep 17 00:00:00 2001 From: rowlesmr Date: Sun, 25 Jun 2023 13:11:00 +0800 Subject: [PATCH 26/72] _atom_site.u_equiv_geom_mean_su is Derived --- cif_core.dic | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/cif_core.dic b/cif_core.dic index 4c188c3..7cea065 100644 --- a/cif_core.dic +++ b/cif_core.dic @@ -21699,7 +21699,7 @@ save_atom_site.u_equiv_geom_mean_su '_atom_site_U_equiv_geom_mean_su' '_atom_site.U_equiv_geom_mean_esd' - _definition.update 2012-11-20 + _definition.update 2023-06-25 _description.text ; Standard uncertainty values (esds) of the U(equiv). @@ -21708,7 +21708,7 @@ save_atom_site.u_equiv_geom_mean_su _name.object_id U_equiv_geom_mean_su _name.linked_item_id '_atom_site.U_equiv_geom_mean' _type.purpose SU - _type.source Related + _type.source Derived _type.container Single _type.contents Real _units.code angstrom_squared From 585faf7cbf555609c8d5f6466fee6f14eb13172b Mon Sep 17 00:00:00 2001 From: rowlesmr Date: Sun, 25 Jun 2023 13:11:29 +0800 Subject: [PATCH 27/72] _atom_site.u_iso_or_equiv_su is Derived --- cif_core.dic | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/cif_core.dic b/cif_core.dic index 7cea065..40e9eab 100644 --- a/cif_core.dic +++ b/cif_core.dic @@ -21752,7 +21752,7 @@ save_atom_site.u_iso_or_equiv_su '_atom_site_U_iso_or_equiv_su' '_atom_site.U_iso_or_equiv_esd' - _definition.update 2012-11-20 + _definition.update 2023-06-25 _description.text ; Standard uncertainty values (esds) of the U(iso) or U(equiv). @@ -21761,7 +21761,7 @@ save_atom_site.u_iso_or_equiv_su _name.object_id U_iso_or_equiv_su _name.linked_item_id '_atom_site.U_iso_or_equiv' _type.purpose SU - _type.source Related + _type.source Derived _type.container Single _type.contents Real _units.code angstrom_squared From c31da352e89c71272c7194a997af52a3df36db93 Mon Sep 17 00:00:00 2001 From: rowlesmr Date: Sun, 25 Jun 2023 13:12:44 +0800 Subject: [PATCH 28/72] _refine_diff.density_max_su is Derived --- cif_core.dic | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/cif_core.dic b/cif_core.dic index 40e9eab..a5e1e2a 100644 --- a/cif_core.dic +++ b/cif_core.dic @@ -25242,7 +25242,7 @@ save_refine_diff.density_max_su '_refine_diff_density_max_su' '_refine.diff_density_max_esd' - _definition.update 2023-01-12 + _definition.update 2023-06-25 _description.text ; Standard uncertainty of the maximum density value @@ -25252,7 +25252,7 @@ save_refine_diff.density_max_su _name.object_id density_max_su _name.linked_item_id '_refine_diff.density_max' _type.purpose SU - _type.source Related + _type.source Derived _type.container Single _type.contents Real _method.purpose Definition From f264e544782439f59f2cec180a7858b062ab164c Mon Sep 17 00:00:00 2001 From: rowlesmr Date: Sun, 25 Jun 2023 13:13:08 +0800 Subject: [PATCH 29/72] _refine_diff.density_min_su is Derived --- cif_core.dic | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/cif_core.dic b/cif_core.dic index a5e1e2a..f9f744c 100644 --- a/cif_core.dic +++ b/cif_core.dic @@ -25309,7 +25309,7 @@ save_refine_diff.density_min_su '_refine_diff_density_min_su' '_refine.diff_density_min_esd' - _definition.update 2023-01-12 + _definition.update 2023-06-25 _description.text ; Standard uncertainty of the minimum density value @@ -25319,7 +25319,7 @@ save_refine_diff.density_min_su _name.object_id density_min_su _name.linked_item_id '_refine_diff.density_min' _type.purpose SU - _type.source Related + _type.source Derived _type.container Single _type.contents Real _method.purpose Definition From 287c11939c2bc674230cbe46391eb77c2515781b Mon Sep 17 00:00:00 2001 From: rowlesmr Date: Sun, 25 Jun 2023 13:13:32 +0800 Subject: [PATCH 30/72] _refine_diff.density_rms_su is Derived --- cif_core.dic | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/cif_core.dic b/cif_core.dic index f9f744c..8e4a4ef 100644 --- a/cif_core.dic +++ b/cif_core.dic @@ -25381,7 +25381,7 @@ save_refine_diff.density_rms_su '_refine_diff_density_RMS_su' '_refine.diff_density_RMS_esd' - _definition.update 2023-01-12 + _definition.update 2023-06-25 _description.text ; Standard uncertainty of the root mean square density value @@ -25391,7 +25391,7 @@ save_refine_diff.density_rms_su _name.object_id density_RMS_su _name.linked_item_id '_refine_diff.density_RMS' _type.purpose SU - _type.source Related + _type.source Derived _type.container Single _type.contents Real _method.purpose Definition From bc81796d1ad2a444383273c3f01a0d96935232e2 Mon Sep 17 00:00:00 2001 From: rowlesmr Date: Sun, 25 Jun 2023 13:14:15 +0800 Subject: [PATCH 31/72] _refine_ls.abs_structure_flack_su is Derived --- cif_core.dic | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/cif_core.dic b/cif_core.dic index 8e4a4ef..1dda8bd 100644 --- a/cif_core.dic +++ b/cif_core.dic @@ -25487,7 +25487,7 @@ save_refine_ls.abs_structure_flack_su '_refine_ls_abs_structure_Flack_su' '_refine.ls_abs_structure_Flack_esd' - _definition.update 2021-03-03 + _definition.update 2023-06-25 _description.text ; Standard uncertainty of the measure of absolute structure @@ -25497,7 +25497,7 @@ save_refine_ls.abs_structure_flack_su _name.object_id abs_structure_Flack_su _name.linked_item_id '_refine_ls.abs_structure_Flack' _type.purpose SU - _type.source Related + _type.source Derived _type.container Single _type.contents Real _units.code none From 60d4ea9eec80319eb82f4d65bc0770f714ef59e6 Mon Sep 17 00:00:00 2001 From: rowlesmr Date: Sun, 25 Jun 2023 13:14:37 +0800 Subject: [PATCH 32/72] _refine_ls.abs_structure_rogers_su is Derived --- cif_core.dic | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/cif_core.dic b/cif_core.dic index 1dda8bd..7506d62 100644 --- a/cif_core.dic +++ b/cif_core.dic @@ -25543,7 +25543,7 @@ save_refine_ls.abs_structure_rogers_su '_refine_ls_abs_structure_Rogers_su' '_refine.ls_abs_structure_Rogers_esd' - _definition.update 2021-03-03 + _definition.update 2023-06-25 _description.text ; Standard uncertainty of the measure of absolute structure @@ -25553,7 +25553,7 @@ save_refine_ls.abs_structure_rogers_su _name.object_id abs_structure_Rogers_su _name.linked_item_id '_refine_ls.abs_structure_Rogers' _type.purpose SU - _type.source Related + _type.source Derived _type.container Single _type.contents Real _units.code none From f8ad921c476ef40672b887fbbca7ca96ac2e1ff1 Mon Sep 17 00:00:00 2001 From: rowlesmr Date: Sun, 25 Jun 2023 13:15:00 +0800 Subject: [PATCH 33/72] _refine_ls.extinction_coef_su is Derived --- cif_core.dic | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/cif_core.dic b/cif_core.dic index 7506d62..99e291e 100644 --- a/cif_core.dic +++ b/cif_core.dic @@ -25660,7 +25660,7 @@ save_refine_ls.extinction_coef_su '_refine_ls_extinction_coef_su' '_refine.ls_extinction_coef_esd' - _definition.update 2021-03-03 + _definition.update 2023-06-25 _description.text ; Standard uncertainty of the extinction coefficient. @@ -25669,7 +25669,7 @@ save_refine_ls.extinction_coef_su _name.object_id extinction_coef_su _name.linked_item_id '_refine_ls.extinction_coef' _type.purpose SU - _type.source Related + _type.source Derived _type.container Single _type.contents Real _units.code none From 73323dc48a84019036205f4ca162e4cb9630b0a5 Mon Sep 17 00:00:00 2001 From: rowlesmr Date: Sun, 25 Jun 2023 13:15:28 +0800 Subject: [PATCH 34/72] _refine_ls.goodness_of_fit_all_su is Derived --- cif_core.dic | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/cif_core.dic b/cif_core.dic index 99e291e..e6c4219 100644 --- a/cif_core.dic +++ b/cif_core.dic @@ -25908,7 +25908,7 @@ save_refine_ls.goodness_of_fit_all_su '_refine_ls_goodness_of_fit_all_su' '_refine.ls_goodness_of_fit_all_esd' - _definition.update 2021-03-03 + _definition.update 2023-06-25 _description.text ; Standard uncertainty of the least-squares goodness-of-fit @@ -25918,7 +25918,7 @@ save_refine_ls.goodness_of_fit_all_su _name.object_id goodness_of_fit_all_su _name.linked_item_id '_refine_ls.goodness_of_fit_all' _type.purpose SU - _type.source Related + _type.source Derived _type.container Single _type.contents Real _units.code none From a99749cba72744c9caba8ff327d76e435d9d5dcf Mon Sep 17 00:00:00 2001 From: rowlesmr Date: Sun, 25 Jun 2023 13:16:59 +0800 Subject: [PATCH 35/72] _refine_ls.goodness_of_fit_gt_su is Derived --- cif_core.dic | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/cif_core.dic b/cif_core.dic index e6c4219..f0e9220 100644 --- a/cif_core.dic +++ b/cif_core.dic @@ -25981,7 +25981,7 @@ save_refine_ls.goodness_of_fit_gt_su '_refine.ls_goodness_of_fit_gt_esd' '_refine.ls_goodness_of_fit_obs_esd' - _definition.update 2021-03-03 + _definition.update 2023-06-25 _description.text ; Standard uncertainty of the least-squares goodness-of-fit @@ -25991,7 +25991,7 @@ save_refine_ls.goodness_of_fit_gt_su _name.object_id goodness_of_fit_gt_su _name.linked_item_id '_refine_ls.goodness_of_fit_gt' _type.purpose SU - _type.source Related + _type.source Derived _type.container Single _type.contents Real _units.code none From 3368d70de458cf3cc8d8736e6fba52b44e0e9981 Mon Sep 17 00:00:00 2001 From: rowlesmr Date: Sun, 25 Jun 2023 13:21:40 +0800 Subject: [PATCH 36/72] Add audit text --- cif_core.dic | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/cif_core.dic b/cif_core.dic index f0e9220..7e44c35 100644 --- a/cif_core.dic +++ b/cif_core.dic @@ -27597,5 +27597,6 @@ save_ Redefined _exptl_absorpt.coefficient_mu as Derived Measurand. Added SU. - + Redefined many *_su data names' type source from Related to matching + their associated data name type source. ; From a3400353a59f185df5dd18e61c40c2d2914eae43 Mon Sep 17 00:00:00 2001 From: rowlesmr Date: Sun, 25 Jun 2023 13:36:07 +0800 Subject: [PATCH 37/72] correct name of _exptl_absorpt.coefficient_mu_su --- cif_core.dic | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/cif_core.dic b/cif_core.dic index 7e44c35..40fd3ca 100644 --- a/cif_core.dic +++ b/cif_core.dic @@ -9908,7 +9908,7 @@ save_ save_exptl_absorpt.coefficient_mu_su - _definition.id 'exptl_absorpt.coefficient_mu_su' + _definition.id '_exptl_absorpt.coefficient_mu_su' _definition.update 2023-06-25 _description.text ; From 5794e444c8fea0f2f4a1cebdb764974864f3140c Mon Sep 17 00:00:00 2001 From: rowlesmr Date: Mon, 26 Jun 2023 10:09:53 +0800 Subject: [PATCH 38/72] Revert "_refine_ls.goodness_of_fit_gt_su is Derived" This reverts commit a99749cba72744c9caba8ff327d76e435d9d5dcf. --- cif_core.dic | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/cif_core.dic b/cif_core.dic index 40fd3ca..b465ee9 100644 --- a/cif_core.dic +++ b/cif_core.dic @@ -25981,7 +25981,7 @@ save_refine_ls.goodness_of_fit_gt_su '_refine.ls_goodness_of_fit_gt_esd' '_refine.ls_goodness_of_fit_obs_esd' - _definition.update 2023-06-25 + _definition.update 2021-03-03 _description.text ; Standard uncertainty of the least-squares goodness-of-fit @@ -25991,7 +25991,7 @@ save_refine_ls.goodness_of_fit_gt_su _name.object_id goodness_of_fit_gt_su _name.linked_item_id '_refine_ls.goodness_of_fit_gt' _type.purpose SU - _type.source Derived + _type.source Related _type.container Single _type.contents Real _units.code none From 014bb152dab0917ac44601c51cb33d835cbc44c1 Mon Sep 17 00:00:00 2001 From: rowlesmr Date: Mon, 26 Jun 2023 10:10:02 +0800 Subject: [PATCH 39/72] Revert "_refine_ls.goodness_of_fit_all_su is Derived" This reverts commit 73323dc48a84019036205f4ca162e4cb9630b0a5. --- cif_core.dic | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/cif_core.dic b/cif_core.dic index b465ee9..03f3b65 100644 --- a/cif_core.dic +++ b/cif_core.dic @@ -25908,7 +25908,7 @@ save_refine_ls.goodness_of_fit_all_su '_refine_ls_goodness_of_fit_all_su' '_refine.ls_goodness_of_fit_all_esd' - _definition.update 2023-06-25 + _definition.update 2021-03-03 _description.text ; Standard uncertainty of the least-squares goodness-of-fit @@ -25918,7 +25918,7 @@ save_refine_ls.goodness_of_fit_all_su _name.object_id goodness_of_fit_all_su _name.linked_item_id '_refine_ls.goodness_of_fit_all' _type.purpose SU - _type.source Derived + _type.source Related _type.container Single _type.contents Real _units.code none From d54af4fc5cd6f54d0a92aca1fb6bf872a4e192ff Mon Sep 17 00:00:00 2001 From: rowlesmr Date: Mon, 26 Jun 2023 10:10:08 +0800 Subject: [PATCH 40/72] Revert "_refine_ls.extinction_coef_su is Derived" This reverts commit f8ad921c476ef40672b887fbbca7ca96ac2e1ff1. --- cif_core.dic | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/cif_core.dic b/cif_core.dic index 03f3b65..92fa27f 100644 --- a/cif_core.dic +++ b/cif_core.dic @@ -25660,7 +25660,7 @@ save_refine_ls.extinction_coef_su '_refine_ls_extinction_coef_su' '_refine.ls_extinction_coef_esd' - _definition.update 2023-06-25 + _definition.update 2021-03-03 _description.text ; Standard uncertainty of the extinction coefficient. @@ -25669,7 +25669,7 @@ save_refine_ls.extinction_coef_su _name.object_id extinction_coef_su _name.linked_item_id '_refine_ls.extinction_coef' _type.purpose SU - _type.source Derived + _type.source Related _type.container Single _type.contents Real _units.code none From c79bcd1dc433499131023228113b6dda16d5095b Mon Sep 17 00:00:00 2001 From: rowlesmr Date: Mon, 26 Jun 2023 10:10:11 +0800 Subject: [PATCH 41/72] Revert "_refine_ls.abs_structure_rogers_su is Derived" This reverts commit 60d4ea9eec80319eb82f4d65bc0770f714ef59e6. --- cif_core.dic | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/cif_core.dic b/cif_core.dic index 92fa27f..f7a0086 100644 --- a/cif_core.dic +++ b/cif_core.dic @@ -25543,7 +25543,7 @@ save_refine_ls.abs_structure_rogers_su '_refine_ls_abs_structure_Rogers_su' '_refine.ls_abs_structure_Rogers_esd' - _definition.update 2023-06-25 + _definition.update 2021-03-03 _description.text ; Standard uncertainty of the measure of absolute structure @@ -25553,7 +25553,7 @@ save_refine_ls.abs_structure_rogers_su _name.object_id abs_structure_Rogers_su _name.linked_item_id '_refine_ls.abs_structure_Rogers' _type.purpose SU - _type.source Derived + _type.source Related _type.container Single _type.contents Real _units.code none From 15e421fd84a916a2c28d9ad50c5c9d4c187a915f Mon Sep 17 00:00:00 2001 From: rowlesmr Date: Mon, 26 Jun 2023 10:10:21 +0800 Subject: [PATCH 42/72] Revert "_refine_ls.abs_structure_flack_su is Derived" This reverts commit bc81796d1ad2a444383273c3f01a0d96935232e2. --- cif_core.dic | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/cif_core.dic b/cif_core.dic index f7a0086..784f080 100644 --- a/cif_core.dic +++ b/cif_core.dic @@ -25487,7 +25487,7 @@ save_refine_ls.abs_structure_flack_su '_refine_ls_abs_structure_Flack_su' '_refine.ls_abs_structure_Flack_esd' - _definition.update 2023-06-25 + _definition.update 2021-03-03 _description.text ; Standard uncertainty of the measure of absolute structure @@ -25497,7 +25497,7 @@ save_refine_ls.abs_structure_flack_su _name.object_id abs_structure_Flack_su _name.linked_item_id '_refine_ls.abs_structure_Flack' _type.purpose SU - _type.source Derived + _type.source Related _type.container Single _type.contents Real _units.code none From ce958039516b9d54442fff01599d30e1b5f876d8 Mon Sep 17 00:00:00 2001 From: rowlesmr Date: Mon, 26 Jun 2023 10:10:24 +0800 Subject: [PATCH 43/72] Revert "_refine_diff.density_rms_su is Derived" This reverts commit 287c11939c2bc674230cbe46391eb77c2515781b. --- cif_core.dic | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/cif_core.dic b/cif_core.dic index 784f080..f3c32e7 100644 --- a/cif_core.dic +++ b/cif_core.dic @@ -25381,7 +25381,7 @@ save_refine_diff.density_rms_su '_refine_diff_density_RMS_su' '_refine.diff_density_RMS_esd' - _definition.update 2023-06-25 + _definition.update 2023-01-12 _description.text ; Standard uncertainty of the root mean square density value @@ -25391,7 +25391,7 @@ save_refine_diff.density_rms_su _name.object_id density_RMS_su _name.linked_item_id '_refine_diff.density_RMS' _type.purpose SU - _type.source Derived + _type.source Related _type.container Single _type.contents Real _method.purpose Definition From e7cb77b5a4ddb04f49684cd6db7b3048e9014cf0 Mon Sep 17 00:00:00 2001 From: rowlesmr Date: Mon, 26 Jun 2023 10:10:27 +0800 Subject: [PATCH 44/72] Revert "_refine_diff.density_min_su is Derived" This reverts commit f264e544782439f59f2cec180a7858b062ab164c. --- cif_core.dic | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/cif_core.dic b/cif_core.dic index f3c32e7..4b64ff6 100644 --- a/cif_core.dic +++ b/cif_core.dic @@ -25309,7 +25309,7 @@ save_refine_diff.density_min_su '_refine_diff_density_min_su' '_refine.diff_density_min_esd' - _definition.update 2023-06-25 + _definition.update 2023-01-12 _description.text ; Standard uncertainty of the minimum density value @@ -25319,7 +25319,7 @@ save_refine_diff.density_min_su _name.object_id density_min_su _name.linked_item_id '_refine_diff.density_min' _type.purpose SU - _type.source Derived + _type.source Related _type.container Single _type.contents Real _method.purpose Definition From ef28d3f0e3ce73ac41ded8b7016c65ec9c5f7dfa Mon Sep 17 00:00:00 2001 From: rowlesmr Date: Mon, 26 Jun 2023 10:10:31 +0800 Subject: [PATCH 45/72] Revert "_refine_diff.density_max_su is Derived" This reverts commit c31da352e89c71272c7194a997af52a3df36db93. --- cif_core.dic | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/cif_core.dic b/cif_core.dic index 4b64ff6..590164e 100644 --- a/cif_core.dic +++ b/cif_core.dic @@ -25242,7 +25242,7 @@ save_refine_diff.density_max_su '_refine_diff_density_max_su' '_refine.diff_density_max_esd' - _definition.update 2023-06-25 + _definition.update 2023-01-12 _description.text ; Standard uncertainty of the maximum density value @@ -25252,7 +25252,7 @@ save_refine_diff.density_max_su _name.object_id density_max_su _name.linked_item_id '_refine_diff.density_max' _type.purpose SU - _type.source Derived + _type.source Related _type.container Single _type.contents Real _method.purpose Definition From 6baa81f68fe3d00354a7b3be8fc82a392f0c7512 Mon Sep 17 00:00:00 2001 From: rowlesmr Date: Mon, 26 Jun 2023 10:10:34 +0800 Subject: [PATCH 46/72] Revert "_atom_site.u_iso_or_equiv_su is Derived" This reverts commit 585faf7cbf555609c8d5f6466fee6f14eb13172b. --- cif_core.dic | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/cif_core.dic b/cif_core.dic index 590164e..43b4e92 100644 --- a/cif_core.dic +++ b/cif_core.dic @@ -21752,7 +21752,7 @@ save_atom_site.u_iso_or_equiv_su '_atom_site_U_iso_or_equiv_su' '_atom_site.U_iso_or_equiv_esd' - _definition.update 2023-06-25 + _definition.update 2012-11-20 _description.text ; Standard uncertainty values (esds) of the U(iso) or U(equiv). @@ -21761,7 +21761,7 @@ save_atom_site.u_iso_or_equiv_su _name.object_id U_iso_or_equiv_su _name.linked_item_id '_atom_site.U_iso_or_equiv' _type.purpose SU - _type.source Derived + _type.source Related _type.container Single _type.contents Real _units.code angstrom_squared From a943e269e25a5cd5fdacd2e3e57c997f99823bb9 Mon Sep 17 00:00:00 2001 From: rowlesmr Date: Mon, 26 Jun 2023 10:10:36 +0800 Subject: [PATCH 47/72] Revert "_atom_site.u_equiv_geom_mean_su is Derived" This reverts commit 7d49c324c5664d84cfd82f276a4b8757fbfd40bd. --- cif_core.dic | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/cif_core.dic b/cif_core.dic index 43b4e92..a916e89 100644 --- a/cif_core.dic +++ b/cif_core.dic @@ -21699,7 +21699,7 @@ save_atom_site.u_equiv_geom_mean_su '_atom_site_U_equiv_geom_mean_su' '_atom_site.U_equiv_geom_mean_esd' - _definition.update 2023-06-25 + _definition.update 2012-11-20 _description.text ; Standard uncertainty values (esds) of the U(equiv). @@ -21708,7 +21708,7 @@ save_atom_site.u_equiv_geom_mean_su _name.object_id U_equiv_geom_mean_su _name.linked_item_id '_atom_site.U_equiv_geom_mean' _type.purpose SU - _type.source Derived + _type.source Related _type.container Single _type.contents Real _units.code angstrom_squared From 99667f0f8554aafed01e3bb023fb3adb8bcacc92 Mon Sep 17 00:00:00 2001 From: rowlesmr Date: Mon, 26 Jun 2023 10:10:40 +0800 Subject: [PATCH 48/72] Revert "_atom_site.occupancy_su is Derived" This reverts commit c7388100b856adbafd8e03feb4228c8b3c41ac6b. --- cif_core.dic | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/cif_core.dic b/cif_core.dic index a916e89..ae6be70 100644 --- a/cif_core.dic +++ b/cif_core.dic @@ -21300,7 +21300,7 @@ save_atom_site.occupancy_su '_atom_site_occupancy_su' '_atom_site.occupancy_esd' - _definition.update 2023-06-25 + _definition.update 2021-03-03 _description.text ; Standard uncertainty of the fraction of the atom type @@ -21310,7 +21310,7 @@ save_atom_site.occupancy_su _name.object_id occupancy_su _name.linked_item_id '_atom_site.occupancy' _type.purpose SU - _type.source Derived + _type.source Related _type.container Single _type.contents Real _units.code none From ddd0839c0adfa2bb4c947287f380fcee919ced55 Mon Sep 17 00:00:00 2001 From: rowlesmr Date: Mon, 26 Jun 2023 10:10:44 +0800 Subject: [PATCH 49/72] Revert "_atom_site.b_iso_or_equiv_su is Derived" This reverts commit bf4a5e335cf1c3a964a1eeb916ba659c093fd18e. --- cif_core.dic | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/cif_core.dic b/cif_core.dic index ae6be70..49a9b74 100644 --- a/cif_core.dic +++ b/cif_core.dic @@ -20677,7 +20677,7 @@ save_atom_site.b_iso_or_equiv_su '_atom_site_B_iso_or_equiv_su' '_atom_site.B_iso_or_equiv_esd' - _definition.update 2023-06-25 + _definition.update 2023-01-16 _description.text ; Standard uncertainty of the isotropic atomic displacement parameter, @@ -20689,7 +20689,7 @@ save_atom_site.b_iso_or_equiv_su _name.object_id B_iso_or_equiv_su _name.linked_item_id '_atom_site.B_iso_or_equiv' _type.purpose SU - _type.source Derived + _type.source Related _type.container Single _type.contents Real _units.code angstrom_squared From 2773d4589bf76877eb314878e3d937591d7fdb19 Mon Sep 17 00:00:00 2001 From: rowlesmr Date: Mon, 26 Jun 2023 10:10:46 +0800 Subject: [PATCH 50/72] Revert "_atom_site.b_equiv_geom_mean_su is Derived" This reverts commit 848adbeb57cb0fc04630dcba83d52789cc0d75fd. --- cif_core.dic | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/cif_core.dic b/cif_core.dic index 49a9b74..77fc041 100644 --- a/cif_core.dic +++ b/cif_core.dic @@ -20617,7 +20617,7 @@ save_atom_site.b_equiv_geom_mean_su '_atom_site_B_equiv_geom_mean_su' '_atom_site.B_equiv_geom_mean_esd' - _definition.update 2023-06-25 + _definition.update 2021-03-03 _description.text ; Standard uncertainty of the equivalent isotropic atomic displacement @@ -20628,7 +20628,7 @@ save_atom_site.b_equiv_geom_mean_su _name.object_id B_equiv_geom_mean_su _name.linked_item_id '_atom_site.B_equiv_geom_mean' _type.purpose SU - _type.source Derived + _type.source Related _type.container Single _type.contents Real _units.code angstrom_squared From 263d053933e3a4e9722148ebc7f2632d124f5bea Mon Sep 17 00:00:00 2001 From: rowlesmr Date: Mon, 26 Jun 2023 10:10:50 +0800 Subject: [PATCH 51/72] Revert "_geom_torsion.angle_su is Derived" This reverts commit 77c649a7fe66f7169683202a6faaa007d8b22e0a. --- cif_core.dic | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/cif_core.dic b/cif_core.dic index 77fc041..04cdbf4 100644 --- a/cif_core.dic +++ b/cif_core.dic @@ -13744,7 +13744,7 @@ save_geom_torsion.angle_su '_geom_torsion_su' '_geom_torsion.value_esd' - _definition.update 2023-06-25 + _definition.update 2021-03-03 _description.text ; Standard uncertainty of the torsion angle. @@ -13753,7 +13753,7 @@ save_geom_torsion.angle_su _name.object_id angle_su _name.linked_item_id '_geom_torsion.angle' _type.purpose SU - _type.source Derived + _type.source Related _type.container Single _type.contents Real _units.code degrees From 40e29efdd6a6bf10eec1da5e335937bc27b99494 Mon Sep 17 00:00:00 2001 From: rowlesmr Date: Mon, 26 Jun 2023 10:10:53 +0800 Subject: [PATCH 52/72] Revert "_geom_hbond.distance_ha_su is Derived" This reverts commit 7e6ccb926d52d41bff40474d4300c7b3e813826f. --- cif_core.dic | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/cif_core.dic b/cif_core.dic index 04cdbf4..8c96d5a 100644 --- a/cif_core.dic +++ b/cif_core.dic @@ -13520,7 +13520,7 @@ save_geom_hbond.distance_ha_su '_geom_hbond_distance_HA_su' '_geom_hbond.dist_HA_esd' - _definition.update 2023-06-25 + _definition.update 2021-03-03 _description.text ; Standard uncertainty of the set of data items which specify @@ -13530,7 +13530,7 @@ save_geom_hbond.distance_ha_su _name.object_id distance_HA_su _name.linked_item_id '_geom_hbond.distance_HA' _type.purpose SU - _type.source Derived + _type.source Related _type.container Single _type.contents Real _units.code angstroms From e831a906dc1afa79158a096a6487fcf557637e84 Mon Sep 17 00:00:00 2001 From: rowlesmr Date: Mon, 26 Jun 2023 10:10:57 +0800 Subject: [PATCH 53/72] Revert "_geom_hbond.distance_dh_su is Derived" This reverts commit 04e59560eec2688b70b86c0e09e44df319dae71e. --- cif_core.dic | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/cif_core.dic b/cif_core.dic index 8c96d5a..3da54c2 100644 --- a/cif_core.dic +++ b/cif_core.dic @@ -13456,7 +13456,7 @@ save_geom_hbond.distance_dh_su '_geom_hbond_distance_DH_su' '_geom_hbond.dist_DH_esd' - _definition.update 2023-06-25 + _definition.update 2021-03-03 _description.text ; Standard uncertainty of the set of data items which specify @@ -13466,7 +13466,7 @@ save_geom_hbond.distance_dh_su _name.object_id distance_DH_su _name.linked_item_id '_geom_hbond.distance_DH' _type.purpose SU - _type.source Derived + _type.source Related _type.container Single _type.contents Real _units.code angstroms From dd1365e0509ef1e8f6bbe0e7642906ab34a4882b Mon Sep 17 00:00:00 2001 From: rowlesmr Date: Mon, 26 Jun 2023 10:11:00 +0800 Subject: [PATCH 54/72] Revert "_geom_hbond.distance_da_su is Derived" This reverts commit 2f64ecd8062491a4e713098fd34e307ebd356385. --- cif_core.dic | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/cif_core.dic b/cif_core.dic index 3da54c2..ab4a146 100644 --- a/cif_core.dic +++ b/cif_core.dic @@ -13392,7 +13392,7 @@ save_geom_hbond.distance_da_su '_geom_hbond_distance_DA_su' '_geom_hbond.dist_DA_esd' - _definition.update 2023-06-25 + _definition.update 2021-03-03 _description.text ; Standard uncertainty of the set of data items which specify @@ -13402,7 +13402,7 @@ save_geom_hbond.distance_da_su _name.object_id distance_DA_su _name.linked_item_id '_geom_hbond.distance_DA' _type.purpose SU - _type.source Derived + _type.source Related _type.container Single _type.contents Real _units.code angstroms From 8cbd6b08c53e1d2da3c4f0920633441e75e432a9 Mon Sep 17 00:00:00 2001 From: rowlesmr Date: Mon, 26 Jun 2023 10:11:04 +0800 Subject: [PATCH 55/72] Revert "_geom_hbond.angle_dha_su is derived" This reverts commit 2dde104f4cc971291630ff807cce18c30b94d302. --- cif_core.dic | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/cif_core.dic b/cif_core.dic index ab4a146..43f40b2 100644 --- a/cif_core.dic +++ b/cif_core.dic @@ -13280,7 +13280,7 @@ save_geom_hbond.angle_dha_su '_geom_hbond_angle_DHA_su' '_geom_hbond.angle_DHA_esd' - _definition.update 2023-06-25 + _definition.update 2021-03-03 _description.text ; Standard uncertainty of the angle subtended by the sites identified @@ -13290,7 +13290,7 @@ save_geom_hbond.angle_dha_su _name.object_id angle_DHA_su _name.linked_item_id '_geom_hbond.angle_DHA' _type.purpose SU - _type.source Derived + _type.source Related _type.container Single _type.contents Real _units.code degrees From ce39c553897ba41a5c5ba76c115cab135edd9e6f Mon Sep 17 00:00:00 2001 From: rowlesmr Date: Mon, 26 Jun 2023 10:11:07 +0800 Subject: [PATCH 56/72] Revert "_geom_contact.distance_su is Derived" This reverts commit 5bdefa7f0dd7b1376bc01e42b9a038ea6f2996e1. --- cif_core.dic | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/cif_core.dic b/cif_core.dic index 43f40b2..a618856 100644 --- a/cif_core.dic +++ b/cif_core.dic @@ -13117,7 +13117,7 @@ save_geom_contact.distance_su '_geom_contact_distance_su' '_geom_contact.dist_esd' - _definition.update 2023-06-25 + _definition.update 2021-03-03 _description.text ; Standard uncertainty of the intermolecular distance between @@ -13127,7 +13127,7 @@ save_geom_contact.distance_su _name.object_id distance_su _name.linked_item_id '_geom_contact.distance' _type.purpose SU - _type.source Derived + _type.source Related _type.container Single _type.contents Real _units.code angstroms From 85273883d07c33321d5dcbbfd8d43155f341f5a9 Mon Sep 17 00:00:00 2001 From: rowlesmr Date: Mon, 26 Jun 2023 10:11:09 +0800 Subject: [PATCH 57/72] Revert "_geom_bond.distance_su is Derived" This reverts commit f401f0ed8125d4df5424ae84a18853993813f4d4. --- cif_core.dic | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/cif_core.dic b/cif_core.dic index a618856..a212008 100644 --- a/cif_core.dic +++ b/cif_core.dic @@ -12827,7 +12827,7 @@ save_geom_bond.distance_su '_geom_bond_distance_su' '_geom_bond.dist_esd' - _definition.update 2023-06-25 + _definition.update 2021-03-03 _description.text ; Standard uncertainty of the intramolecular bond distance @@ -12837,7 +12837,7 @@ save_geom_bond.distance_su _name.object_id distance_su _name.linked_item_id '_geom_bond.distance' _type.purpose SU - _type.source Derived + _type.source Related _type.container Single _type.contents Real _units.code angstroms From 9c140045857af590ad7c4e8942d649a32a53d98e Mon Sep 17 00:00:00 2001 From: rowlesmr Date: Mon, 26 Jun 2023 10:11:12 +0800 Subject: [PATCH 58/72] Revert "_geom_angle.value_su is Derived" This reverts commit 2a9b9bb499ed50c2a04ef774325b6c5919387ad2. --- cif_core.dic | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/cif_core.dic b/cif_core.dic index a212008..2d2b979 100644 --- a/cif_core.dic +++ b/cif_core.dic @@ -12679,7 +12679,7 @@ save_geom_angle.value_su '_geom_angle_su' '_geom_angle.value_esd' - _definition.update 2023-06-25 + _definition.update 2021-03-03 _description.text ; Standard uncertainty of the angle defined by @@ -12689,7 +12689,7 @@ save_geom_angle.value_su _name.object_id value_su _name.linked_item_id '_geom_angle.value' _type.purpose SU - _type.source Derived + _type.source Related _type.container Single _type.contents Real _units.code degrees From b032322725633f6917437ba9a6147e7c028f1037 Mon Sep 17 00:00:00 2001 From: rowlesmr Date: Mon, 26 Jun 2023 10:11:15 +0800 Subject: [PATCH 59/72] Revert "_exptl_crystal.density_meas_temp_su is Recorded" This reverts commit 2fc18524e9435b01d104e7cf3876223ddc052708. --- cif_core.dic | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/cif_core.dic b/cif_core.dic index 2d2b979..6bc2399 100644 --- a/cif_core.dic +++ b/cif_core.dic @@ -10341,7 +10341,7 @@ save_exptl_crystal.density_meas_temp_su '_exptl_crystal_density_meas_temp_su' '_exptl_crystal.density_meas_temp_esd' - _definition.update 2023-06-25 + _definition.update 2012-11-22 _description.text ; Standard uncertainty of the temperature at @@ -10351,7 +10351,7 @@ save_exptl_crystal.density_meas_temp_su _name.object_id density_meas_temp_su _name.linked_item_id '_exptl_crystal.density_meas_temp' _type.purpose SU - _type.source Recorded + _type.source Related _type.container Single _type.contents Real _units.code kelvins From 22de8cda5cb947cf148d8bf97dcc090c5f719467 Mon Sep 17 00:00:00 2001 From: rowlesmr Date: Mon, 26 Jun 2023 10:11:17 +0800 Subject: [PATCH 60/72] Revert "_exptl_crystal.density_meas_su is Recorded" This reverts commit 7eb07983ea1388020de71223d59461d362494e9e. --- cif_core.dic | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/cif_core.dic b/cif_core.dic index 6bc2399..621397a 100644 --- a/cif_core.dic +++ b/cif_core.dic @@ -10247,7 +10247,7 @@ save_exptl_crystal.density_meas_su '_exptl_crystal_density_meas_su' '_exptl_crystal.density_meas_esd' - _definition.update 2023-06-25 + _definition.update 2021-03-03 _description.text ; Standard uncertainty of the crystal density measured @@ -10257,7 +10257,7 @@ save_exptl_crystal.density_meas_su _name.object_id density_meas_su _name.linked_item_id '_exptl_crystal.density_meas' _type.purpose SU - _type.source Recorded + _type.source Related _type.container Single _type.contents Real _units.code megagrams_per_metre_cubed From 745ac3978ae035a8d0e86bc992d57f9bab253692 Mon Sep 17 00:00:00 2001 From: rowlesmr Date: Mon, 26 Jun 2023 10:11:21 +0800 Subject: [PATCH 61/72] Revert "_chemical.temperature_sublimation_su is Recorded" This reverts commit b0c88499e21513ffc0bde2093b572bcc75dfbf99. --- cif_core.dic | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/cif_core.dic b/cif_core.dic index 621397a..58012ac 100644 --- a/cif_core.dic +++ b/cif_core.dic @@ -9229,7 +9229,7 @@ save_chemical.temperature_sublimation_su '_chemical_temperature_sublimation_su' '_chemical.temperature_sublimation_esd' - _definition.update 2023-06-25 + _definition.update 2021-03-03 _description.text ; Standard uncertainty of the temperature at which @@ -9239,7 +9239,7 @@ save_chemical.temperature_sublimation_su _name.object_id temperature_sublimation_su _name.linked_item_id '_chemical.temperature_sublimation' _type.purpose SU - _type.source Recorded + _type.source Related _type.container Single _type.contents Real _units.code kelvins From 15f5e393ff232eb68435686e55f6eb7279a8a524 Mon Sep 17 00:00:00 2001 From: rowlesmr Date: Mon, 26 Jun 2023 10:11:26 +0800 Subject: [PATCH 62/72] Revert "_chemical.temperature_decomposition_su is Recorded" This reverts commit 6f33050bed061c15c72cb05abda20cc14e614c1e. --- cif_core.dic | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/cif_core.dic b/cif_core.dic index 58012ac..928f385 100644 --- a/cif_core.dic +++ b/cif_core.dic @@ -9141,7 +9141,7 @@ save_chemical.temperature_decomposition_su '_chemical_temperature_decomposition_su' '_chemical.temperature_decomposition_esd' - _definition.update 2023-06-25 + _definition.update 2021-03-03 _description.text ; Standard uncertainty of the temperature at which @@ -9151,7 +9151,7 @@ save_chemical.temperature_decomposition_su _name.object_id temperature_decomposition_su _name.linked_item_id '_chemical.temperature_decomposition' _type.purpose SU - _type.source Recorded + _type.source Related _type.container Single _type.contents Real _units.code kelvins From 15c75e771c5c92b01af8adfe19859c3fe493523b Mon Sep 17 00:00:00 2001 From: rowlesmr Date: Mon, 26 Jun 2023 10:11:28 +0800 Subject: [PATCH 63/72] Revert "_refln.intensity_meas_su is Recorded" This reverts commit c15895675edfe2d7c251319e648252e637b925b7. --- cif_core.dic | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/cif_core.dic b/cif_core.dic index 928f385..d9bd0f9 100644 --- a/cif_core.dic +++ b/cif_core.dic @@ -6693,7 +6693,7 @@ save_refln.intensity_meas_su '_refln.intensity_sigma' '_refln_intensity_sigma' - _definition.update 2023-06-25 + _definition.update 2021-03-03 _description.text ; Standard uncertainty of the measured intensity. @@ -6702,7 +6702,7 @@ save_refln.intensity_meas_su _name.object_id intensity_meas_su _name.linked_item_id '_refln.intensity_meas' _type.purpose SU - _type.source Recorded + _type.source Related _type.container Single _type.contents Real _units.code none From 5e37f42bf91a2a0bd7a6ce7b9fd387b8859689e2 Mon Sep 17 00:00:00 2001 From: rowlesmr Date: Mon, 26 Jun 2023 10:11:31 +0800 Subject: [PATCH 64/72] Revert "_refln.f_squared_meas_su is Derived" This reverts commit a3c6b56b9b4793a262947b4c6895f30c757258ef. --- cif_core.dic | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/cif_core.dic b/cif_core.dic index d9bd0f9..4a09f6e 100644 --- a/cif_core.dic +++ b/cif_core.dic @@ -6414,7 +6414,7 @@ save_refln.f_squared_meas_su '_refln.F_squared_sigma' '_refln_F_squared_meas_su' - _definition.update 2023-06-25 + _definition.update 2021-03-03 _description.text ; Standard uncertainty of the measured structure factor squared. @@ -6423,7 +6423,7 @@ save_refln.f_squared_meas_su _name.object_id F_squared_meas_su _name.linked_item_id '_refln.F_squared_meas' _type.purpose SU - _type.source Derived + _type.source Related _type.container Single _type.contents Real _method.purpose Definition From 4677dbd92811d29f60c9798bf5373746f9708f24 Mon Sep 17 00:00:00 2001 From: rowlesmr Date: Mon, 26 Jun 2023 10:11:33 +0800 Subject: [PATCH 65/72] Revert "_refln.f_meas_su is Derived" This reverts commit dd5b815faf25e53c5770515a92529f5877e67320. --- cif_core.dic | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/cif_core.dic b/cif_core.dic index 4a09f6e..7cc6d77 100644 --- a/cif_core.dic +++ b/cif_core.dic @@ -6300,7 +6300,7 @@ save_refln.f_meas_su '_refln.F_meas_sigma' '_refln_F_meas_su' - _definition.update 2023-06-25 + _definition.update 2021-03-03 _description.text ; Standard uncertainty of the measured structure factor amplitude. @@ -6309,7 +6309,7 @@ save_refln.f_meas_su _name.object_id F_meas_su _name.linked_item_id '_refln.F_meas' _type.purpose SU - _type.source Derived + _type.source Related _type.container Single _type.contents Real _method.purpose Definition From 1755791d603bb4d3c8e71610c28eebad0a970066 Mon Sep 17 00:00:00 2001 From: rowlesmr Date: Mon, 26 Jun 2023 10:11:35 +0800 Subject: [PATCH 66/72] Revert "_diffrn_radiation_wavelength.value_su is Assigned" This reverts commit 62b241ffacc0052adccb4b4490914e7cd4db689f. --- cif_core.dic | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/cif_core.dic b/cif_core.dic index 7cc6d77..17b0a42 100644 --- a/cif_core.dic +++ b/cif_core.dic @@ -3464,7 +3464,7 @@ save_diffrn_radiation_wavelength.value_su '_diffrn_radiation_wavelength_su' '_diffrn_radiation_wavelength.wavelength_su' - _definition.update 2023-06-25 + _definition.update 2021-08-03 _description.text ; Standard uncertainty of the wavelength of radiation used in diffraction @@ -3474,7 +3474,7 @@ save_diffrn_radiation_wavelength.value_su _name.object_id value_su _name.linked_item_id '_diffrn_radiation_wavelength.value' _type.purpose SU - _type.source Assigned + _type.source Related _type.container Single _type.contents Real _units.code angstroms From 21e14f82c0c1436a38f9be395c9567e03b7c550d Mon Sep 17 00:00:00 2001 From: rowlesmr Date: Mon, 26 Jun 2023 10:11:40 +0800 Subject: [PATCH 67/72] Revert "_cell_measurement.temperature_su is Recorded" This reverts commit f09af66be42f5985b2dce00713fa02f8769d9678. --- cif_core.dic | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/cif_core.dic b/cif_core.dic index 17b0a42..fd41297 100644 --- a/cif_core.dic +++ b/cif_core.dic @@ -1930,7 +1930,7 @@ save_cell_measurement.temperature_su '_cell_measurement_temp_su' '_cell_measurement.temp_esd' - _definition.update 2023-06-25 + _definition.update 2022-05-22 _description.text ; ** DEPRECATED ** @@ -1942,7 +1942,7 @@ save_cell_measurement.temperature_su _name.object_id temperature_su _name.linked_item_id '_cell_measurement.temperature' _type.purpose SU - _type.source Recorded + _type.source Related _type.container Single _type.contents Real _units.code kelvins From 10ebfff74d6882988af0da03fa7f352e04909d43 Mon Sep 17 00:00:00 2001 From: rowlesmr Date: Mon, 26 Jun 2023 10:11:43 +0800 Subject: [PATCH 68/72] Revert "change source _cell_measurement.pressure_su to Recorded to match _cell_measurement.pressure" This reverts commit ab7907fffa5c51e4e9177091952f2b9285a430f0. --- cif_core.dic | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/cif_core.dic b/cif_core.dic index fd41297..d6fde09 100644 --- a/cif_core.dic +++ b/cif_core.dic @@ -1817,7 +1817,7 @@ save_cell_measurement.pressure_su '_cell_measurement_pressure_su' '_cell_measurement.pressure_esd' - _definition.update 2023-06-25 + _definition.update 2022-05-22 _description.text ; ** DEPRECATED ** @@ -1829,7 +1829,7 @@ save_cell_measurement.pressure_su _name.object_id pressure_su _name.linked_item_id '_cell_measurement.pressure' _type.purpose SU - _type.source Recorded + _type.source Related _type.container Single _type.contents Real _units.code kilopascals From 599bd3a85cfa36b5cc5732fea2df63546784b74e Mon Sep 17 00:00:00 2001 From: rowlesmr Date: Mon, 26 Jun 2023 10:11:47 +0800 Subject: [PATCH 69/72] Revert "_cell.volume_su to Derived to match _cell.volume" This reverts commit a734fc1236217d569fa0313e7cd20257b916caf6. --- cif_core.dic | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/cif_core.dic b/cif_core.dic index d6fde09..15abf38 100644 --- a/cif_core.dic +++ b/cif_core.dic @@ -1703,7 +1703,7 @@ save_cell.volume_su '_cell_volume_su' '_cell.volume_esd' - _definition.update 2023-06-25 + _definition.update 2014-06-08 _description.text ; Standard uncertainty of the volume of the crystal unit cell. @@ -1712,7 +1712,7 @@ save_cell.volume_su _name.object_id volume_su _name.linked_item_id '_cell.volume' _type.purpose SU - _type.source Derived + _type.source Related _type.container Single _type.contents Real _units.code angstrom_cubed From 6496dbb6c4ce0e8ae1ad6f94ad1864ef18ca4634 Mon Sep 17 00:00:00 2001 From: rowlesmr Date: Mon, 26 Jun 2023 10:36:03 +0800 Subject: [PATCH 70/72] reverting previous changes --- cif_core.dic | 19 ++++++++----------- 1 file changed, 8 insertions(+), 11 deletions(-) diff --git a/cif_core.dic b/cif_core.dic index 15abf38..2ebb011 100644 --- a/cif_core.dic +++ b/cif_core.dic @@ -986,7 +986,7 @@ save_cell.reciprocal_angle_alpha_su '_cell_reciprocal_angle_alpha_su' '_cell.reciprocal_angle_alpha_esd' - _definition.update 2023-06-25 + _definition.update 2021-03-03 _description.text ; Standard uncertainty of the reciprocal of the angle @@ -996,7 +996,7 @@ save_cell.reciprocal_angle_alpha_su _name.object_id reciprocal_angle_alpha_su _name.linked_item_id '_cell.reciprocal_angle_alpha' _type.purpose SU - _type.source Derived + _type.source Related _type.container Single _type.contents Real _units.code degrees @@ -1043,7 +1043,7 @@ save_cell.reciprocal_angle_beta_su '_cell_reciprocal_angle_beta_su' '_cell.reciprocal_angle_beta_esd' - _definition.update 2023-06-25 + _definition.update 2021-03-03 _description.text ; Standard uncertainty of the reciprocal of the angle @@ -1053,7 +1053,7 @@ save_cell.reciprocal_angle_beta_su _name.object_id reciprocal_angle_beta_su _name.linked_item_id '_cell.reciprocal_angle_beta' _type.purpose SU - _type.source Derived + _type.source Related _type.container Single _type.contents Real _units.code degrees @@ -1151,7 +1151,7 @@ save_cell.reciprocal_length_a_su '_cell_reciprocal_length_a_su' '_cell.reciprocal_length_a_esd' - _definition.update 2023-06-25 + _definition.update 2021-03-03 _description.text ; Standard uncertainty of the reciprocal of the _cell.length_a. @@ -1160,7 +1160,7 @@ save_cell.reciprocal_length_a_su _name.object_id reciprocal_length_a_su _name.linked_item_id '_cell.reciprocal_length_a' _type.purpose SU - _type.source Derived + _type.source Related _type.container Single _type.contents Real _units.code reciprocal_angstroms @@ -1201,7 +1201,7 @@ save_cell.reciprocal_length_b_su '_cell_reciprocal_length_b_su' '_cell.reciprocal_length_b_esd' - _definition.update 2023-06-25 + _definition.update 2021-03-03 _description.text ; Standard uncertainty of the reciprocal of the _cell.length_b. @@ -1210,7 +1210,7 @@ save_cell.reciprocal_length_b_su _name.object_id reciprocal_length_b_su _name.linked_item_id '_cell.reciprocal_length_b' _type.purpose SU - _type.source Derived + _type.source Related _type.container Single _type.contents Real _units.code reciprocal_angstroms @@ -27596,7 +27596,4 @@ save_ Added the default value of '1_555' to the site symmetry data items. Redefined _exptl_absorpt.coefficient_mu as Derived Measurand. Added SU. - - Redefined many *_su data names' type source from Related to matching - their associated data name type source. ; From 186db252592519124b5e0fbaab53bf1af3f13d40 Mon Sep 17 00:00:00 2001 From: rowlesmr Date: Mon, 26 Jun 2023 10:52:58 +0800 Subject: [PATCH 71/72] Revert "Changed source of _diffrn.ambient_temperature_su to match _diffrn.ambient_temperature" This reverts commit 3d328c01036142f0e3afd34fcf37cc94197388d3. --- cif_core.dic | 7 ++++--- 1 file changed, 4 insertions(+), 3 deletions(-) diff --git a/cif_core.dic b/cif_core.dic index 2ebb011..dfce63f 100644 --- a/cif_core.dic +++ b/cif_core.dic @@ -221,16 +221,17 @@ save_diffrn.ambient_temperature_su '_diffrn_ambient_temp_su' '_diffrn.ambient_temp_esd' - _definition.update 2023-06-25 + _definition.update 2021-03-03 _description.text ; - Standard uncertainty of _diffrn.ambient_temperature. + Standard uncertainty of the mean temperature + at which intensities were measured. ; _name.category_id diffrn _name.object_id ambient_temperature_su _name.linked_item_id '_diffrn.ambient_temperature' _type.purpose SU - _type.source Recorded + _type.source Related _type.container Single _type.contents Real _units.code kelvins From 98283781593829bb5078f6d28f1422bd41ad2375 Mon Sep 17 00:00:00 2001 From: Antanas Vaitkus Date: Tue, 27 Jun 2023 12:20:12 +0300 Subject: [PATCH 72/72] Update changelog message. --- cif_core.dic | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/cif_core.dic b/cif_core.dic index dfce63f..a3bec25 100644 --- a/cif_core.dic +++ b/cif_core.dic @@ -27596,5 +27596,6 @@ save_ Added the default value of '1_555' to the site symmetry data items. - Redefined _exptl_absorpt.coefficient_mu as Derived Measurand. Added SU. + Redefined _exptl_absorpt.coefficient_mu as a derived measurand item. + Added the _exptl_absorpt.coefficient_mu_su data item. ;