LMucko/crystallography-open-database huggingface dataset:
Maruyamaite, K(MgAl2)(Al5Mg)Si6O18(BO3)3O, a potassium-dominant tourmaline from the ultrahigh-pressure Kokchetav massif, northern Kazakhstan: Description and crystal structure
Lussier, A.; Ball, N.A.; Hawthorne, F.C.; Henry, D.J.; Shimizu, R.; Ogasawara, Y.; Ota, T.; American Mineralogist 101 (2016) 355–361; doi:10.2138/am-2016-5359

data_1556735
_publ_section_title
;
 Maruyamaite, K(MgAl2)(Al5Mg)Si6O18(BO3)3O, a potassium-dominant
 tourmaline from the ultrahigh-pressure Kokchetav massif, northern
 Kazakhstan: Description and crystal structure
;
_journal_name_full               'American Mineralogist'
_journal_page_first              355
_journal_page_last               361
_journal_paper_doi               10.2138/am-2016-5359
_journal_volume                  101
_journal_year                    2016
_chemical_formula_sum            'Al7 B3 K Mg2 O28 Si6'
_chemical_name_common            'New structure'
_chemical_name_mineral           'maruyamaite, K-rich tourmaline'
_space_group_IT_number           160
_space_group_name_Hall           'R 3 -2"'
_space_group_name_H-M_alt        'R 3 m :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   15.955(10)
_cell_length_b                   15.955(10)
_cell_length_c                   7.227(4)
_cell_volume                     1593.2(17)
_diffrn_ambient_pressure         100
_diffrn_ambient_temperature      298
_cod_data_source_file            maruyamaite.cif
_cod_data_source_block           Maruyamaite
_cod_original_sg_symbol_H-M      'R 3 m'
_cod_original_formula_sum        'K Mg2 Al7 Si6 B3 O28'
_cod_database_code               1556735
Sodium potassium hydrogen citrate, NaKHC6H5O7.
Rammohan, Alagappa; Kaduk, James A.; Acta crystallographica. Section E, Crystallographic communications 72 (2016) 170–173; doi:10.1107/S2056989016000232

data_2311331
_publ_section_title
;
 Sodium potassium hydrogen citrate, NaKHC6H5O7.
;
_journal_issue                   'Pt 2'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              170
_journal_page_last               173
_journal_paper_doi               10.1107/S2056989016000232
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          'Na K H C6 H5 O7'
_chemical_formula_sum            'C6 H6 K Na O7'
_chemical_formula_weight         252.17
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           'Materials Studio'
_cell_angle_alpha                74.8964
_cell_angle_beta                 76.0187
_cell_angle_gamma                71.4496
_cell_formula_units_Z            2
_cell_length_a                   5.9993
_cell_length_b                   8.2277
_cell_length_c                   10.1419
_cell_volume                     451.264
_diffrn_measurement_device_type  'density functional calculation'
_cod_data_source_file            br2256sup1.cif
_cod_data_source_block           ramm093_DFT
_cod_original_cell_volume        451.269
_cod_database_code               2311331
Sodium dipotassium citrate, NaK2C6H5O7.
Rammohan, Alagappa; Kaduk, James A.; Acta crystallographica. Section E, Crystallographic communications 72 (2016) 403–406; doi:10.1107/S2056989016002966

data_2311333
_publ_section_title
;
 Sodium dipotassium citrate, NaK2C6H5O7.
;
_journal_issue                   'Pt 3'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              403
_journal_page_last               406
_journal_paper_doi               10.1107/S2056989016002966
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          'Na1 K2 C6 H5 O7'
_chemical_formula_sum            'C6 H5 K2 Na O7'
_chemical_formula_weight         290.27
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           'Materials Studio'
_cell_angle_alpha                83.4276
_cell_angle_beta                 88.9910
_cell_angle_gamma                84.3488
_cell_formula_units_Z            2
_cell_length_a                   5.5128
_cell_length_b                   7.6258
_cell_length_c                   11.3712
_cell_measurement_temperature    300
_cell_volume                     472.580
_diffrn_measurement_device_type  'density functional calculation'
_cod_data_source_file            cv5503sup1.cif
_cod_data_source_block           ramm090_DFT
_cod_original_cell_volume        472.586
_cod_database_code               2311333
Crystal structure of dirubidium hydrogen citrate from laboratory X-ray powder diffraction data and DFT comparison.
Rammohan, Alagappa; Kaduk, James A.; Acta crystallographica. Section E, Crystallographic communications 73 (2017) 92–95; doi:10.1107/S2056989016020168

data_2311349
_publ_section_title
;
 Crystal structure of dirubidium hydrogen citrate from laboratory X-ray
 powder diffraction data and DFT comparison.
;
_journal_issue                   'Pt 1'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              92
_journal_page_last               95
_journal_paper_doi               10.1107/S2056989016020168
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          'C6 H6 O7 Rb2'
_chemical_formula_sum            'C6 H6 O7 Rb2'
_chemical_formula_weight         361.04
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_audit_creation_method           'Materials Studio'
_cell_angle_alpha                90.0000
_cell_angle_beta                 93.9354
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   5.9780
_cell_length_b                   15.0961
_cell_length_c                   5.3207
_cell_measurement_temperature    300
_cell_volume                     479.032
_cod_data_source_file            vn2120sup1.cif
_cod_data_source_block           ramm020c_DFT
_cod_original_cell_volume        478.99
_cod_original_sg_symbol_H-M      P21/m
_cod_database_code               2311349
Crystal structure of caesium di-hydrogen citrate from laboratory X-ray powder diffraction data and DFT comparison.
Rammohan, Alagappa; Kaduk, James A.; Acta crystallographica. Section E, Crystallographic communications 73 (2017) 133–136; doi:10.1107/S2056989017000135

data_2311353
_publ_section_title
;
 Crystal structure of caesium di-hydrogen citrate from laboratory X-ray
 powder diffraction data and DFT comparison.
;
_journal_issue                   'Pt 2'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              133
_journal_page_last               136
_journal_paper_doi               10.1107/S2056989017000135
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          'Cs1 H2 C6 H5 O7'
_chemical_formula_sum            'C6 H7 Cs O7'
_chemical_formula_weight         323.97
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_audit_creation_method           'Materials Studio'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   8.7362
_cell_length_b                   20.5351
_cell_length_c                   5.1682
_cell_measurement_temperature    300
_cell_volume                     927.169
_diffrn_measurement_device_type  'density functional calculation'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_exptl_crystal_density_diffrn    2.321
_cod_data_source_file            vn2124sup1.cif
_cod_data_source_block           ramm013_DFT
_cod_original_cell_volume        927.17
_cod_original_sg_symbol_H-M      Pna21
_cod_database_code               2311353
Yes, one can obtain better quality structures from routine X-ray data collection.
Sanjuan-Szklarz, W Fabiola; Hoser, Anna A.; Gutmann, Matthias; Madsen, Anders Østergaard; Woźniak, Krzysztof; IUCrJ 3 (2016) 61–70; doi:10.1107/S2052252515020941

data_1556810
_publ_section_title
;
 Yes, one can obtain better quality structures from routine X-ray data
 collection.
;
_journal_issue                   'Pt 1'
_journal_name_full               IUCrJ
_journal_page_first              61
_journal_page_last               70
_journal_paper_doi               10.1107/S2052252515020941
_journal_volume                  3
_journal_year                    2016
_chemical_formula_sum            'C6 H7 Cl N'
_chemical_formula_weight         128.58
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             2008-07-30T15:42
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2008-07-30T15:42  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                85.260(11)
_cell_angle_beta                 76.735(11)
_cell_angle_gamma                73.823(11)
_cell_formula_units_Z            4
_cell_length_a                   6.5742(10)
_cell_length_b                   7.6702(12)
_cell_length_c                   12.6360(19)
_cell_volume                     595.50(16)
_computing_structure_refinement  GSAS
_pd_block_id                     2008-07-30T15:42|BENZ100D_phase1|Matthias||
_pd_phase_name                   'Benzidine 100 K 2xtals 3D profile'
_refine_ls_goodness_of_fit_all   2.62
_refine_ls_matrix_type           full
_refine_ls_number_parameters     283
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          0.01
_refine_ls_shift/su_mean         0.00
_cod_data_source_file            fc5011.cif
_cod_data_source_block           BENZ100D_phase_1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_geom_angle_publ_flag' value 'N' was changed to 'n' in
accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/IUCr/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26 (48 times).

data item '_geom_bond_publ_flag' value 'N' was changed to 'n' in
accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/IUCr/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26 (29 times).

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_database_code               1556810
Complete crystal structure of decafluorocyclohex-1-ene at 4.2 K from original neutron diffraction data.
Solovyov, Leonid A.; Fedorov, Alexandr S.; Kuzubov, Aleksandr A.; Acta crystallographica Section B, Structural science, crystal engineering and materials 70 (2014) 395–397; doi:10.1107/S2052520613031028

data_2311633
_publ_section_title
;
 Complete crystal structure of decafluorocyclohex-1-ene at 4.2&#x2005;K
 from original neutron diffraction data.
;
_publ_section_keywords
;
?
;
_journal_coeditor_code           KD5073
_journal_issue                   'Pt 2'
_journal_name_full
'Acta crystallographica Section B, Structural science, crystal engineering and materials'
_journal_page_first              395
_journal_page_last               397
_journal_paper_doi               10.1107/S2052520613031028
_journal_volume                  70
_journal_year                    2014
_chemical_formula_sum            'C6 F10'
_chemical_formula_weight         262.06
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_update_record
;
2013-12-17 # Formatted by IUCr publCIF

;
_cell_angle_alpha                90.000000
_cell_angle_beta                 113.408(3)
_cell_angle_gamma                90.000000
_cell_formula_units_Z            4
_cell_length_a                   11.9302(18)
_cell_length_b                   7.2371(11)
_cell_length_c                   9.6574(14)
_cell_measurement_temperature    4.2
_cell_volume                     765.2(2)
_computing_structure_refinement
;
Powder diffraction, Derivative Difference Method (DDM)
L.A. Solovyov, J. Appl. Cryst. 37 (2004) 743
;
_diffrn_ambient_temperature      4.2
_diffrn_measurement_device_type  D1A
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           neutron
_exptl_crystal_density_diffrn    2.2755
_pd_block_id                     profile
_pd_char_colour                  white
_pd_meas_2theta_range_inc        0.0500
_pd_meas_2theta_range_max        53.9500
_pd_meas_2theta_range_min        10.0000
_pd_proc_ls_prof_R_factor        0.023
_pd_proc_ls_prof_wR_expected     0.02402
_pd_proc_ls_prof_wR_factor       0.02619
_pd_proc_number_of_points        880
_refine_ls_goodness_of_fit_all   1.09056
_refine_ls_matrix_type           full
_refine_ls_number_parameters     15
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.01249
_refine_ls_R_I_factor            0.01577
_refine_ls_shift/su_max          0.00369
_publcif_datablock.id            {30e63488-71df-4cc6-943f-2faebcecf88c}
_publcif_info_exptl_table_max_cols 4
_publcif_info_exptl_table_use_headnotes n
_cod_data_source_file            kd5073sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        765.20(20)
_cod_original_sg_symbol_Hall     '-P 2yn     '
_cod_original_sg_symbol_H-M      'P 1 21/n 1   '
_cod_original_formula_sum        'C6 F10 '
_cod_database_code               2311633
Anisotropic thermal lattice expansion and crystallographic structure of strontium aluminide within Al-10Sr alloy as measured by in-situ neutron diffraction
Liss, Klaus-Dieter; Harjo, Stefanus; Kawasaki, Takuro; Aizawa, Kazuya; Xu, Pingguang; Journal of Alloys and Compounds  (2021) TBA–TBA; doi:10.1016/j.jallcom.2021.159232

data_3000260
_publ_section_title
;
 Anisotropic thermal lattice expansion and crystallographic structure of
 strontium aluminide within Al-10Sr alloy as measured by in-situ neutron
 diffraction
;
_journal_issue                   TBA
_journal_name_full               'Journal of Alloys and Compounds'
_journal_page_first              TBA
_journal_page_last               TBA
_journal_paper_doi               10.1016/j.jallcom.2021.159232
_journal_volume                  TBA
_journal_year                    2021
_chemical_formula_sum            'Al4 Sr'
_chemical_name_common            'Aluminum Strontium (4/1)'
_chemical_name_mineral           'Strontium Aluminide'
_chemical_name_systematic        'Aluminum Strontium (4/1)'
_space_group_IT_number           139
_space_group_name_Hall           '-I 4 2'
_space_group_name_H-M_alt        'I 4/m m m'
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'I 4/m m m'
_audit_creation_date             'Mon Oct 12 15:11:53 PDT 1998'
_audit_creation_method           'Maud, version 2.79'
_audit_update_record             'Sun Dec 29 01:26:44 EDT 2019'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            2
_cell_length_a                   4.44240(48)
_cell_length_b                   4.44240(48)
_cell_length_c                   11.0836(15)
_cell_measurement_temperature    300
_cell_volume                     218.73(4)
_computing_structure_refinement  'Maud, version 2.8'
_refine_ls_d_res_high            5000
_refine_ls_d_res_low             0
_refine_ls_goodness_of_fit_all   0.051850148
_refine_ls_R_factor_all          0.10017986
_refine_ls_wR_factor_all         0.13817361
_reflns_d_resolution_high        50
_reflns_d_resolution_low         0.7
_cod_data_source_file            Al4Sr1563254804914.cif
_cod_data_source_block           Aluminum_Strontium_(4/1)
_cod_depositor_comments
;add co-authors

 Releasing structure 3000260 into public domain as published material.
;
_cod_original_cell_volume        218.734(79)
_cod_original_sg_symbol_H-M      I4/mmm
_cod_original_formula_sum        'Al4 Sr1'
_cod_database_code               3000260
Photochemical Nitration by Tetranitromethane. Part XLIV. Some Reactions of 2-Phenylpropene and 2,4,6-Trimethylstyrene with Tetranitromethane: Competition between the Radical Chain Addition Reaction and Isoxazolidine Formation: Nitrogen Inversion in Some Isoxazolidines.
Berg, Ulf; Butts, Craig P.; Eberson, Lennart; Hartshorn, Michael P.; Persson, Ola; Acta Chemica Scandinavica 52 (1998) 761–769; doi:10.3891/acta.chem.scand.52-0761

data_1556916
_publ_section_title
;
 Photochemical Nitration by Tetranitromethane. Part XLIV. Some Reactions
 of 2-Phenylpropene and 2,4,6-Trimethylstyrene with Tetranitromethane:
 Competition between the Radical Chain Addition Reaction and Isoxazolidine
 Formation: Nitrogen Inversion in Some Isoxazolidines.
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              761
_journal_page_last               769
_journal_paper_doi               10.3891/acta.chem.scand.52-0761
_journal_volume                  52
_journal_year                    1998
_chemical_formula_sum            'C19 H20 N4 O8'
_chemical_formula_weight         432.39
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                87.91(2)
_cell_angle_beta                 82.49(2)
_cell_angle_gamma                64.631(9)
_cell_formula_units_Z            4
_cell_length_a                   9.6356(12)
_cell_length_b                   9.7619(14)
_cell_length_c                   23.710(5)
_cell_volume                     1997.4(6)
_diffrn_ambient_temperature      173
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    0.114
_exptl_crystal_density_diffrn    1.438
_exptl_crystal_F_000             904
_refine_ls_number_parameters     563
_refine_ls_number_reflns         4916
_refine_ls_R_factor_gt           0.0527
_cod_data_source_file            Acta-Chem-Scand-1998-52-761-769.cif
_cod_data_source_block           1
_cod_depositor_comments
;
two positions were clearly wrong :
x coordinate of C25A changed from 0.0148 into 0.1480
z coordinate of C25 changed from  .4965 into .4065
but these estimations may be wrong as well...
;
_cod_original_cell_volume        1997.4(5)
_cod_database_code               1556916
Synthesis and Crystal Structures of Two Dinuclear Copper(II) Complexes with 2,3-Bis(2-pyridyl)pyrazine as Bridging Ligand
Sletten, Jorunn; Bjorsvik, Ole; Acta Chemica Scandinavica 52 (1998) 770–777; doi:10.3891/acta.chem.scand.52-0770

data_1556917
_publ_section_title
;
 Synthesis and Crystal Structures of Two Dinuclear Copper(II) Complexes
 with 2,3-Bis(2-pyridyl)pyrazine as Bridging Ligand
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              770
_journal_page_last               777
_journal_paper_doi               10.3891/acta.chem.scand.52-0770
_journal_volume                  52
_journal_year                    1998
_chemical_formula_sum            'C22 H22 Cu2 N4 O14'
_chemical_formula_weight         693.52
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 92.32(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.687(3)
_cell_length_b                   8.169(2)
_cell_length_c                   21.619(4)
_cell_volume                     2415.2(9)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    1.85
_exptl_crystal_density_diffrn    1.907
_exptl_crystal_F_000             1408
_refine_ls_number_reflns         2147
_refine_ls_R_factor_all          0.0568
_refine_ls_R_factor_gt           0.0319
_refine_ls_wR_factor_gt          0.0825
_refine_ls_wR_factor_ref         0.0930
_cod_data_source_file            Acta-Chem-Scand-1998-52-770-1.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1556917
Synthesis and Crystal Structures of Two Dinuclear Copper(II) Complexes with 2,3-Bis(2-pyridyl)pyrazine as Bridging Ligand
Sletten, Jorunn; Bjorsvik, Ole; Acta Chemica Scandinavica 52 (1998) 770–777; doi:10.3891/acta.chem.scand.52-0770

data_1556918
_publ_section_title
;
 Synthesis and Crystal Structures of Two Dinuclear Copper(II) Complexes
 with 2,3-Bis(2-pyridyl)pyrazine as Bridging Ligand
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              770
_journal_page_last               777
_journal_paper_doi               10.3891/acta.chem.scand.52-0770
_journal_volume                  52
_journal_year                    1998
_chemical_formula_moiety         'C24 Cu2 N4 O13, 2(O)'
_chemical_formula_sum            'C24 H20 Cu2 N4 O15'
_chemical_formula_weight         731.52
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                94.63(1)
_cell_angle_beta                 99.75(1)
_cell_angle_gamma                98.93(1)
_cell_formula_units_Z            2
_cell_length_a                   8.654(1)
_cell_length_b                   9.702(1)
_cell_length_c                   16.156(1)
_cell_volume                     1312.7(2)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    1.71
_exptl_crystal_density_diffrn    1.851
_exptl_crystal_F_000             740
_refine_ls_number_reflns         4482
_refine_ls_R_factor_all          0.0598
_refine_ls_R_factor_gt           0.0283
_refine_ls_wR_factor_gt          0.0748
_refine_ls_wR_factor_ref         0.0823
_cod_data_source_file            Acta-Chem-Scand-1998-52-770-2.cif
_cod_data_source_block           2
_cod_database_code               1556918