LMucko/crystallography-open-database huggingface dataset:
Pressure induced superconductivity and multiple structural transitions in CsCl-type cubic CeZn single crystal
X.-L. Shen; H. Ma; Dilip Bhoi; J. Gouchi; Y. Uwatoko; A. Dalan; Y. Kawamura; H. Sato; I. Umehara; M. Uehara; To be published in Crystals  () –; doi:

data_3000361
_publ_section_title
;
 Pressure induced superconductivity and multiple structural transitions in
 CsCl-type cubic CeZn single crystal
;
_journal_name_full               'To be published in Crystals'
_chemical_formula_sum            'Ce Zn'
_chemical_name_common            CeZn
_chemical_name_systematic        'Cerium Zinc'
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 113.66(8)
_cell_angle_gamma                90
_cell_length_a                   6.190(3)
_cell_length_b                   4.659(7)
_cell_length_c                   6.200(5)
_cell_measurement_temperature    293(2)
_cell_volume                     163.8(3)
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_refine_ls_goodness_of_fit_ref   1.330
_refine_ls_R_factor_all          0.1236
_refine_ls_R_factor_gt           0.1046
_refine_ls_wR_factor_gt          0.2842
_refine_ls_wR_factor_ref         0.2967
_cod_database_code               3000361
_cod_hold_until_date             2023-09-15
Polymorphism and Solid-Solid Phase Transitions of Hydrogen Bonded 2-adamantanol and 2-methyl-2-adamantanol Compounds
Salvatori, Alejandro; Négrier, Philippe; Massip, Stephane; Munoz-Duque, Antoni; Lloveras, Pol; Barrio, Maria; Tamarit, Josep Lluis; CrystEngComm  (2022) –; doi:10.1039/D2CE00324D

data_7244796
_publ_section_title
;
 Polymorphism and Solid-Solid Phase Transitions of Hydrogen Bonded
 2-adamantanol and 2-methyl-2-adamantanol Compounds
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D2CE00324D
_journal_year                    2022
_chemical_formula_sum            'C10 H16 O'
_chemical_formula_weight         152.23
_chemical_name_common            2-Adamantanol
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_audit_creation_date             2020-07-10
_audit_creation_method           'Materials Studio'
_audit_update_record
;
2022-02-17 deposited with the CCDC.	2022-04-14 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 109.58(3)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            12
_cell_length_a                   11.716(2)
_cell_length_b                   20.381(8)
_cell_length_c                   11.709(7)
_cell_measurement_temperature    330
_cell_measurement_theta_max      40
_cell_measurement_theta_min      3.5
_cell_volume                     2634(2)
_diffrn_ambient_temperature      330(1)
_diffrn_measurement_device_type  'Inel CPS120'
_diffrn_radiation_monochromator  'Curved Quartz'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a~1~
_diffrn_radiation_wavelength     1.540562
_exptl_crystal_colour            White
_exptl_crystal_density_diffrn    1.152
_exptl_crystal_description       Powder
_cod_data_source_file            d2ce00324d2.cif
_cod_data_source_block           2-AdamantanolRietveld330K
_cod_original_sg_symbol_H-M      'C 2/M'
_cod_database_code               7244796
Local structure elucidation of tungsten- substituted vanadium dioxide (V1-xWxO2)
Wilson, Catrina E.; Gibson, Amanda E.; Cuillier, Paul M.; Li, Cheng-Han; Crosby, Patrice H.N.; Trigg, Edward B.; Najmr, Stan; Murray, Christopher B.; Jinschek, Joerg R.; Doan-Nguyen, Vicky; Scientific Reports 12 (2022) 14767–; doi:

data_3000362
_publ_section_title
;
 Local structure elucidation of tungsten- substituted vanadium dioxide
 (V1-xWxO2)
;
_journal_name_full               'Scientific Reports'
_journal_page_first              14767
_journal_volume                  12
_journal_year                    2022
_chemical_formula_sum            'O2 V0.992 W0.008'
_chemical_formula_weight         84.05900116
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      1
_symmetry_space_group_name_H-M   'P 1'
_audit_creation_date             2020-07-07
_audit_creation_method           P_cif.py
_cell_angle_alpha                90
_cell_angle_beta                 122.337
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.70293
_cell_length_b                   4.55591
_cell_length_c                   5.39085
_cell_volume                     118.343
_journal_article_reference       https://doi.org/10.1038/s41598-022-18575-0
_cod_data_source_file            W0p008V0p991O2_P21c-P42mnm_P21c_1.50_-_4.80.cif
_cod_data_source_block           P21c_1.5-4.8
_cod_depositor_comments
'Releasing structure 3000362 into public domain as published material.'
_cod_original_sg_symbol_H-M      P1
_cod_database_code               3000362
Local structure elucidation of tungsten- substituted vanadium dioxide (V1-xWxO2)
Wilson, Catrina E.; Gibson, Amanda E.; Cuillier, Paul M.; Li, Cheng-Han; Crosby, Patrice H.N.; Trigg, Edward B.; Najmr, Stan; Murray, Christopher B.; Jinschek, Joerg R.; Doan-Nguyen, Vicky; Scientific Reports 12 (2022) 14767–; doi:

data_3000363
_publ_section_title
;
 Local structure elucidation of tungsten- substituted vanadium dioxide
 (V1-xWxO2)
;
_journal_name_full               'Scientific Reports'
_journal_page_first              14767
_journal_volume                  12
_journal_year                    2022
_chemical_formula_sum            'O2 V0.992 W0.008'
_chemical_formula_weight         84.05900116
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      1
_symmetry_space_group_name_H-M   'P 1'
_audit_creation_date             2020-07-07
_audit_creation_method           P_cif.py
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.54028
_cell_length_b                   4.54028
_cell_length_c                   2.86067
_cell_volume                     58.970
_journal_article_reference       https://doi.org/10.1038/s41598-022-18575-0
_cod_data_source_file
W0p008V0p991O2_P21c-P42mnm_P42mnm_1.50_-_4.80.cif
_cod_data_source_block           P42mnm_1.5-4.8
_cod_depositor_comments
'Releasing structure 3000363 into public domain as published material.'
_cod_original_sg_symbol_H-M      P1
_cod_database_code               3000363
Local structure elucidation of tungsten- substituted vanadium dioxide (V1-xWxO2)
Wilson, Catrina E.; Gibson, Amanda E.; Cuillier, Paul M.; Li, Cheng-Han; Crosby, Patrice H.N.; Trigg, Edward B.; Najmr, Stan; Murray, Christopher B.; Jinschek, Joerg R.; Doan-Nguyen, Vicky; Scientific Reports 12 (2022) 14767–; doi:

data_3000364
_publ_section_title
;
 Local structure elucidation of tungsten- substituted vanadium dioxide
 (V1-xWxO2)
;
_journal_name_full               'Scientific Reports'
_journal_page_first              14767
_journal_volume                  12
_journal_year                    2022
_chemical_formula_sum            'O2 V0.975 W0.025'
_chemical_formula_weight         86.2159357
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      1
_symmetry_space_group_name_H-M   'P 1'
_audit_creation_date             2020-07-08
_audit_creation_method           P_cif.py
_cell_angle_alpha                90
_cell_angle_beta                 122.914
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.77225
_cell_length_b                   4.54015
_cell_length_c                   5.40157
_cell_volume                     118.836
_journal_article_reference       https://doi.org/10.1038/s41598-022-18575-0
_cod_data_source_file
W0p025V0p975O2_P21c-P42mnm_P21c_1.50_-_19.20.cif
_cod_data_source_block           P21c_1.5-19.2
_cod_depositor_comments
'Releasing structure 3000364 into public domain as published material.'
_cod_original_sg_symbol_H-M      P1
_cod_database_code               3000364
Local structure elucidation of tungsten- substituted vanadium dioxide (V1-xWxO2)
Wilson, Catrina E.; Gibson, Amanda E.; Cuillier, Paul M.; Li, Cheng-Han; Crosby, Patrice H.N.; Trigg, Edward B.; Najmr, Stan; Murray, Christopher B.; Jinschek, Joerg R.; Doan-Nguyen, Vicky; Scientific Reports 12 (2022) 14767–; doi:

data_3000365
_publ_section_title
;
 Local structure elucidation of tungsten- substituted vanadium dioxide
 (V1-xWxO2)
;
_journal_name_full               'Scientific Reports'
_journal_page_first              14767
_journal_volume                  12
_journal_year                    2022
_chemical_formula_sum            'O2 V0.975 W0.025'
_chemical_formula_weight         86.2159357
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      1
_symmetry_space_group_name_H-M   'P 1'
_audit_creation_date             2020-07-08
_audit_creation_method           P_cif.py
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.5539
_cell_length_b                   4.5539
_cell_length_c                   2.85868
_cell_volume                     59.283
_journal_article_reference       https://doi.org/10.1038/s41598-022-18575-0
_cod_data_source_file
W0p025V0p975O2_P21c-P42mnm_P42mnm_1.50_-_19.20.cif
_cod_data_source_block           P42mnm_1.5-19.2
_cod_depositor_comments
'Releasing structure 3000365 into public domain as published material.'
_cod_original_sg_symbol_H-M      P1
_cod_database_code               3000365
Local structure elucidation of tungsten- substituted vanadium dioxide (V1-xWxO2)
Wilson, Catrina E.; Gibson, Amanda E.; Cuillier, Paul M.; Li, Cheng-Han; Crosby, Patrice H.N.; Trigg, Edward B.; Najmr, Stan; Murray, Christopher B.; Jinschek, Joerg R.; Doan-Nguyen, Vicky; Scientific Reports 12 (2022) 14767–; doi:

data_3000366
_publ_section_title
;
 Local structure elucidation of tungsten- substituted vanadium dioxide
 (V1-xWxO2)
;
_journal_name_full               'Scientific Reports'
_journal_page_first              14767
_journal_volume                  12
_journal_year                    2022
_chemical_formula_sum            'O2 V0.964 W0.036'
_chemical_formula_weight         87.7708423
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      1
_symmetry_space_group_name_H-M   'P 1'
_audit_creation_date             2020-07-07
_audit_creation_method           P_cif.py
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.55959
_cell_length_b                   4.55959
_cell_length_c                   2.85856
_cell_volume                     59.429
_journal_article_reference       https://doi.org/10.1038/s41598-022-18575-0
_cod_data_source_file            W0p036V0p964O2_P42mnm_1.50_-_19.20.cif
_cod_data_source_block           P42mnm_1.5-19.2
_cod_depositor_comments
'Releasing structure 3000366 into public domain as published material.'
_cod_original_sg_symbol_H-M      P1
_cod_database_code               3000366
Local structure elucidation of tungsten- substituted vanadium dioxide (V1-xWxO2)
Wilson, Catrina E.; Gibson, Amanda E.; Cuillier, Paul M.; Li, Cheng-Han; Crosby, Patrice H.N.; Trigg, Edward B.; Najmr, Stan; Murray, Christopher B.; Jinschek, Joerg R.; Doan-Nguyen, Vicky; Scientific Reports 12 (2022) 14767–; doi:

data_3000367
_publ_section_title
;
 Local structure elucidation of tungsten- substituted vanadium dioxide
 (V1-xWxO2)
;
_journal_name_full               'Scientific Reports'
_journal_page_first              14767
_journal_volume                  12
_journal_year                    2022
_chemical_formula_sum            'O2 V0.937 W0.063'
_chemical_formula_weight         91.3192189
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      1
_symmetry_space_group_name_H-M   'P 1'
_audit_creation_date             2020-07-07
_audit_creation_method           P_cif.py
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.56377
_cell_length_b                   4.56377
_cell_length_c                   2.86364
_cell_volume                     59.644
_journal_article_reference       https://doi.org/10.1038/s41598-022-18575-0
_cod_data_source_file            W0p063V0p937O2_P42mnm_1.50_-_21.20.cif
_cod_data_source_block           P42mnm_1.5-21.2
_cod_depositor_comments
'Releasing structure 3000367 into public domain as published material.'
_cod_original_sg_symbol_H-M      P1
_cod_database_code               3000367
Local structure elucidation of tungsten- substituted vanadium dioxide (V1-xWxO2)
Wilson, Catrina E.; Gibson, Amanda E.; Cuillier, Paul M.; Li, Cheng-Han; Crosby, Patrice H.N.; Trigg, Edward B.; Najmr, Stan; Murray, Christopher B.; Jinschek, Joerg R.; Doan-Nguyen, Vicky; Scientific Reports 12 (2022) 14767–; doi:

data_3000368
_publ_section_title
;
 Local structure elucidation of tungsten- substituted vanadium dioxide
 (V1-xWxO2)
;
_journal_name_full               'Scientific Reports'
_journal_page_first              14767
_journal_volume                  12
_journal_year                    2022
_chemical_formula_sum            'O2 V0.911 W0.089'
_chemical_formula_weight         94.8144363
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      1
_symmetry_space_group_name_H-M   'P 1'
_audit_creation_date             2020-07-07
_audit_creation_method           P_cif.py
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.56774
_cell_length_b                   4.56774
_cell_length_c                   2.86988
_cell_volume                     59.878
_journal_article_reference       https://doi.org/10.1038/s41598-022-18575-0
_cod_data_source_file            W0p089V0p911O2_P42mnm_1.50_-_21.20.cif
_cod_data_source_block           P42mnm_1.5-21.2
_cod_depositor_comments
'Releasing structure 3000368 into public domain as published material.'
_cod_original_sg_symbol_H-M      P1
_cod_database_code               3000368
Local structure elucidation of tungsten- substituted vanadium dioxide (V1-xWxO2)
Wilson, Catrina E.; Gibson, Amanda E.; Cuillier, Paul M.; Li, Cheng-Han; Crosby, Patrice H.N.; Trigg, Edward B.; Najmr, Stan; Murray, Christopher B.; Jinschek, Joerg R.; Doan-Nguyen, Vicky; Scientific Reports 12 (2022) 14767–; doi:

data_3000369
_publ_section_title
;
 Local structure elucidation of tungsten- substituted vanadium dioxide
 (V1-xWxO2)
;
_journal_name_full               'Scientific Reports'
_journal_page_first              14767
_journal_volume                  12
_journal_year                    2022
_chemical_formula_sum            'O2 V0.896 W0.104'
_chemical_formula_weight         96.8012614
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      1
_symmetry_space_group_name_H-M   'P 1'
_audit_creation_date             2020-07-07
_audit_creation_method           P_cif.py
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.5719
_cell_length_b                   4.5719
_cell_length_c                   2.87401
_cell_volume                     60.073
_journal_article_reference       https://doi.org/10.1038/s41598-022-18575-0
_cod_data_source_file            W0p104V0p896O2_P42mnm_1.50_-_24.90.cif
_cod_data_source_block           P42mnm_1.5-24.9
_cod_depositor_comments
'Releasing structure 3000369 into public domain as published material.'
_cod_original_sg_symbol_H-M      P1
_cod_database_code               3000369
Local structure elucidation of tungsten- substituted vanadium dioxide (V1-xWxO2)
Wilson, Catrina E.; Gibson, Amanda E.; Cuillier, Paul M.; Li, Cheng-Han; Crosby, Patrice H.N.; Trigg, Edward B.; Najmr, Stan; Murray, Christopher B.; Jinschek, Joerg R.; Doan-Nguyen, Vicky; Scientific Reports 12 (2022) 14767–; doi:

data_3000370
_publ_section_title
;
 Local structure elucidation of tungsten- substituted vanadium dioxide
 (V1-xWxO2)
;
_journal_name_full               'Scientific Reports'
_journal_page_first              14767
_journal_volume                  12
_journal_year                    2022
_chemical_formula_sum            'O2 V0.85 W0.15'
_chemical_formula_weight         102.9012796
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      1
_symmetry_space_group_name_H-M   'P 1'
_audit_creation_date             2020-07-07
_audit_creation_method           P_cif.py
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.57297
_cell_length_b                   4.57297
_cell_length_c                   2.87908
_cell_volume                     60.207
_journal_article_reference       https://doi.org/10.1038/s41598-022-18575-0
_cod_data_source_file            W0p150V0p850O2_P42mnm_1.50_-_21.20.cif
_cod_data_source_block           P42mnm_1.5-21.2
_cod_depositor_comments
'Releasing structure 3000370 into public domain as published material.'
_cod_original_sg_symbol_H-M      P1
_cod_original_formula_sum        'O2 V0.850 W0.150'
_cod_database_code               3000370
Syntheses, Rearrangements, and Structural Analyses of Unsaturated Nitrogen Donor Ligands Derived from Diphenyldiazomethane and the Chiral Rhenium Lewis Acid [(η5-C5H5)Re(NO)(PPh3)]+
Estrada, Alexander Louis; Wititsuwannakul, Taveechai; Kromm, Klemenz; Hampel, Frank; Hall, Michael B.; Gladysz, John; Dalton Transactions  (2022) –; doi:10.1039/D2DT00890D

data_7710072
_publ_section_title
;
 Syntheses, Rearrangements, and Structural Analyses of Unsaturated
 Nitrogen Donor Ligands Derived from Diphenyldiazomethane and the Chiral
 Rhenium Lewis Acid [(\h5-C5H5)Re(NO)(PPh3)]+
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT00890D
_journal_year                    2022
_chemical_formula_sum            'Al0.15 Gd1.85 O7 Th0.15 Zr1.85'
_chemical_name_systematic
;
Gadolinium Thorium Zirconium Aluminium Oxide (1.85/0.15/1.85/0.15/7)
;
_space_group_IT_number           227
_space_group_name_Hall           '-F 4vw 2vw 3'
_space_group_name_H-M_alt        'F d -3 m :2'
_symmetry_cell_setting           cubic
_symmetry_Int_Tables_number      227
_symmetry_space_group_name_H-M   'F d -3 m :2'
_audit_update_record
;
2018-02-28 deposited with the CCDC.	2022-04-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   10.592
_cell_length_b                   10.592
_cell_length_c                   10.592
_cell_volume                     1188.321
_cod_data_source_file            d2dt00890d3.cif
_cod_data_source_block           185402-ICSD
_cod_original_cell_volume        1188.32
_cod_original_sg_symbol_H-M      'F d -3 m Z'
_cod_database_code               7710072
A structure determination protocol based on combined analysis of 3D-ED data, powder XRD data, solid-state NMR data and DFT-D calculations reveals the structure of a new polymorph of l-tyrosine
Smalley, Christopher J. H.; Hoskyns, Harriet E.; Hughes, Colan E.; Johnstone, Duncan N.; Willhammar, Tom; Young, Mark T.; Pickard, Christopher J.; Logsdail, Andrew J.; Midgley, Paul A.; Harris, Kenneth D. M.; Chemical Science  (2022) –; doi:10.1039/D1SC06467C

data_1566834
_publ_section_title
;
 A structure determination protocol based on combined analysis of 3D-ED
 data, powder XRD data, solid-state NMR data and DFT-D calculations
 reveals the structure of a new polymorph of l-tyrosine
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D1SC06467C
_journal_year                    2022
_chemical_absolute_configuration rm
_chemical_formula_moiety         'C9 H11 N O3'
_chemical_formula_sum            'C9 H11 N O3'
_chemical_formula_weight         181.19
_chemical_name_common            L-tyrosine
_chemical_name_systematic        '2-amino-3-(4-hydroxyphenyl)propanoic acid'
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_audit_update_record
;
2021-10-05 deposited with the CCDC.	2022-03-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.575(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.6764(6)
_cell_length_b                   5.8870(3)
_cell_length_c                   9.6143(6)
_cell_measurement_reflns_used    219
_cell_measurement_temperature    294
_cell_measurement_theta_max      35
_cell_measurement_theta_min      4
_cell_volume                     433.10(5)
_computing_structure_refinement  TOPAS-V5
_diffrn_ambient_temperature      294
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a~1~'
_diffrn_radiation_wavelength     1.54056
_exptl_crystal_colour            White
_exptl_crystal_density_diffrn    1.38940
_exptl_crystal_recrystallization_method Sublimation
_pd_meas_2theta_range_inc        0.01606648
_pd_meas_2theta_range_max        70
_pd_meas_2theta_range_min        8
_pd_proc_ls_prof_R_factor        0.00225
_pd_proc_ls_prof_wR_factor       0.00303
_refine_ls_goodness_of_fit_all   1.296
_refine_ls_number_parameters     93
_refine_ls_R_factor_all          0.1145
_refine_ls_shift/su_max          0.0000
_cod_data_source_file            d1sc06467c2.cif
_cod_data_source_block           title
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               1566834