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Add _exptl absorpt.coefficient_mu_su #431

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2ec61e3
Add _exptl_absorpt.coefficient_mu_su
rowlesmr Jun 25, 2023
3d328c0
Changed source of _diffrn.ambient_temperature_su to match _diffrn.amb…
rowlesmr Jun 25, 2023
da4c309
Changed source of _cell.reciprocal_*_su to match _cell.reciprocal_*
rowlesmr Jun 25, 2023
a734fc1
_cell.volume_su to Derived to match _cell.volume
rowlesmr Jun 25, 2023
ab7907f
change source _cell_measurement.pressure_su to Recorded to match _cel…
rowlesmr Jun 25, 2023
f09af66
_cell_measurement.temperature_su is Recorded
rowlesmr Jun 25, 2023
62b241f
_diffrn_radiation_wavelength.value_su is Assigned
rowlesmr Jun 25, 2023
dd5b815
_refln.f_meas_su is Derived
rowlesmr Jun 25, 2023
a3c6b56
_refln.f_squared_meas_su is Derived
rowlesmr Jun 25, 2023
c158956
_refln.intensity_meas_su is Recorded
rowlesmr Jun 25, 2023
6f33050
_chemical.temperature_decomposition_su is Recorded
rowlesmr Jun 25, 2023
b0c8849
_chemical.temperature_sublimation_su is Recorded
rowlesmr Jun 25, 2023
7eb0798
_exptl_crystal.density_meas_su is Recorded
rowlesmr Jun 25, 2023
2fc1852
_exptl_crystal.density_meas_temp_su is Recorded
rowlesmr Jun 25, 2023
2a9b9bb
_geom_angle.value_su is Derived
rowlesmr Jun 25, 2023
f401f0e
_geom_bond.distance_su is Derived
rowlesmr Jun 25, 2023
5bdefa7
_geom_contact.distance_su is Derived
rowlesmr Jun 25, 2023
2dde104
_geom_hbond.angle_dha_su is derived
rowlesmr Jun 25, 2023
2f64ecd
_geom_hbond.distance_da_su is Derived
rowlesmr Jun 25, 2023
04e5956
_geom_hbond.distance_dh_su is Derived
rowlesmr Jun 25, 2023
7e6ccb9
_geom_hbond.distance_ha_su is Derived
rowlesmr Jun 25, 2023
77c649a
_geom_torsion.angle_su is Derived
rowlesmr Jun 25, 2023
848adbe
_atom_site.b_equiv_geom_mean_su is Derived
rowlesmr Jun 25, 2023
bf4a5e3
_atom_site.b_iso_or_equiv_su is Derived
rowlesmr Jun 25, 2023
c738810
_atom_site.occupancy_su is Derived
rowlesmr Jun 25, 2023
7d49c32
_atom_site.u_equiv_geom_mean_su is Derived
rowlesmr Jun 25, 2023
585faf7
_atom_site.u_iso_or_equiv_su is Derived
rowlesmr Jun 25, 2023
c31da35
_refine_diff.density_max_su is Derived
rowlesmr Jun 25, 2023
f264e54
_refine_diff.density_min_su is Derived
rowlesmr Jun 25, 2023
287c119
_refine_diff.density_rms_su is Derived
rowlesmr Jun 25, 2023
bc81796
_refine_ls.abs_structure_flack_su is Derived
rowlesmr Jun 25, 2023
60d4ea9
_refine_ls.abs_structure_rogers_su is Derived
rowlesmr Jun 25, 2023
f8ad921
_refine_ls.extinction_coef_su is Derived
rowlesmr Jun 25, 2023
73323dc
_refine_ls.goodness_of_fit_all_su is Derived
rowlesmr Jun 25, 2023
a99749c
_refine_ls.goodness_of_fit_gt_su is Derived
rowlesmr Jun 25, 2023
3368d70
Add audit text
rowlesmr Jun 25, 2023
a340035
correct name of _exptl_absorpt.coefficient_mu_su
rowlesmr Jun 25, 2023
5794e44
Revert "_refine_ls.goodness_of_fit_gt_su is Derived"
rowlesmr Jun 26, 2023
014bb15
Revert "_refine_ls.goodness_of_fit_all_su is Derived"
rowlesmr Jun 26, 2023
d54af4f
Revert "_refine_ls.extinction_coef_su is Derived"
rowlesmr Jun 26, 2023
c79bcd1
Revert "_refine_ls.abs_structure_rogers_su is Derived"
rowlesmr Jun 26, 2023
15e421f
Revert "_refine_ls.abs_structure_flack_su is Derived"
rowlesmr Jun 26, 2023
ce95803
Revert "_refine_diff.density_rms_su is Derived"
rowlesmr Jun 26, 2023
e7cb77b
Revert "_refine_diff.density_min_su is Derived"
rowlesmr Jun 26, 2023
ef28d3f
Revert "_refine_diff.density_max_su is Derived"
rowlesmr Jun 26, 2023
6baa81f
Revert "_atom_site.u_iso_or_equiv_su is Derived"
rowlesmr Jun 26, 2023
a943e26
Revert "_atom_site.u_equiv_geom_mean_su is Derived"
rowlesmr Jun 26, 2023
99667f0
Revert "_atom_site.occupancy_su is Derived"
rowlesmr Jun 26, 2023
ddd0839
Revert "_atom_site.b_iso_or_equiv_su is Derived"
rowlesmr Jun 26, 2023
2773d45
Revert "_atom_site.b_equiv_geom_mean_su is Derived"
rowlesmr Jun 26, 2023
263d053
Revert "_geom_torsion.angle_su is Derived"
rowlesmr Jun 26, 2023
40e29ef
Revert "_geom_hbond.distance_ha_su is Derived"
rowlesmr Jun 26, 2023
e831a90
Revert "_geom_hbond.distance_dh_su is Derived"
rowlesmr Jun 26, 2023
dd1365e
Revert "_geom_hbond.distance_da_su is Derived"
rowlesmr Jun 26, 2023
8cbd6b0
Revert "_geom_hbond.angle_dha_su is derived"
rowlesmr Jun 26, 2023
ce39c55
Revert "_geom_contact.distance_su is Derived"
rowlesmr Jun 26, 2023
8527388
Revert "_geom_bond.distance_su is Derived"
rowlesmr Jun 26, 2023
9c14004
Revert "_geom_angle.value_su is Derived"
rowlesmr Jun 26, 2023
b032322
Revert "_exptl_crystal.density_meas_temp_su is Recorded"
rowlesmr Jun 26, 2023
22de8cd
Revert "_exptl_crystal.density_meas_su is Recorded"
rowlesmr Jun 26, 2023
745ac39
Revert "_chemical.temperature_sublimation_su is Recorded"
rowlesmr Jun 26, 2023
15f5e39
Revert "_chemical.temperature_decomposition_su is Recorded"
rowlesmr Jun 26, 2023
15c75e7
Revert "_refln.intensity_meas_su is Recorded"
rowlesmr Jun 26, 2023
5e37f42
Revert "_refln.f_squared_meas_su is Derived"
rowlesmr Jun 26, 2023
4677dbd
Revert "_refln.f_meas_su is Derived"
rowlesmr Jun 26, 2023
1755791
Revert "_diffrn_radiation_wavelength.value_su is Assigned"
rowlesmr Jun 26, 2023
21e14f8
Revert "_cell_measurement.temperature_su is Recorded"
rowlesmr Jun 26, 2023
10ebfff
Revert "change source _cell_measurement.pressure_su to Recorded to ma…
rowlesmr Jun 26, 2023
599bd3a
Revert "_cell.volume_su to Derived to match _cell.volume"
rowlesmr Jun 26, 2023
6496dbb
reverting previous changes
rowlesmr Jun 26, 2023
186db25
Revert "Changed source of _diffrn.ambient_temperature_su to match _di…
rowlesmr Jun 26, 2023
9828378
Update changelog message.
vaitkus Jun 27, 2023
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32 changes: 26 additions & 6 deletions cif_core.dic
Original file line number Diff line number Diff line change
Expand Up @@ -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
Expand Down Expand Up @@ -9890,23 +9890,40 @@ 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:
_units.code reciprocal_millimetres

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'
Expand Down Expand Up @@ -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
Expand Down Expand Up @@ -27578,4 +27595,7 @@ 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 a derived measurand item.
Added the _exptl_absorpt.coefficient_mu_su data item.
;