LMucko/crystallography-open-database huggingface dataset:
Syntheses and Crystal Structures of Salts of Hexabromotetraselenate(I) and Hexabromoselenate(IV)bis{dibromodiselenate(I)}
Hauge, Sverre; Janickis, Vitalijus; Maroy, Kjartan; Acta Chemica Scandinavica 52 (1998) 1104–1108; doi:10.3891/acta.chem.scand.52-1104

data_1557018
_publ_section_title
;
 Syntheses and Crystal Structures of Salts of Hexabromotetraselenate(I)
 and Hexabromoselenate(IV)bis{dibromodiselenate(I)}
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              1104
_journal_page_last               1108
_journal_paper_doi               10.3891/acta.chem.scand.52-1104
_journal_volume                  52
_journal_year                    1998
_chemical_formula_sum            'C9 H14 Br3 N Se2'
_chemical_formula_weight         533.86
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.
_cell_angle_beta                 95.13(2)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   8.618(2)
_cell_length_b                   12.914(2)
_cell_length_c                   13.609(3)
_cell_volume                     1508.5(5)
_diffrn_ambient_temperature      112
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    12.93
_exptl_crystal_density_diffrn    2.35
_exptl_crystal_F_000             992
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_number_parameters     137
_refine_ls_number_reflns         2934
_refine_ls_R_factor_all          0.1440
_refine_ls_R_factor_gt           0.0559
_refine_ls_wR_factor_gt          0.0996
_refine_ls_wR_factor_ref         0.1726
_cod_data_source_file            Acta-Chem-Scand-1998-52-1104-1.cif
_cod_data_source_block           1
_cod_depositor_comments
;

2022-09-17
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C18 H28 Br6 N2 Se4'
_cod_original_formula_weight         1067.72
_cod_original_formula_units_Z            2
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1557018
Syntheses and Crystal Structures of Salts of Hexabromotetraselenate(I) and Hexabromoselenate(IV)bis{dibromodiselenate(I)}
Hauge, Sverre; Janickis, Vitalijus; Maroy, Kjartan; Acta Chemica Scandinavica 52 (1998) 1104–1108; doi:10.3891/acta.chem.scand.52-1104

data_1557019
_publ_section_title
;
 Syntheses and Crystal Structures of Salts of Hexabromotetraselenate(I)
 and Hexabromoselenate(IV)bis{dibromodiselenate(I)}
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              1104
_journal_page_last               1108
_journal_paper_doi               10.3891/acta.chem.scand.52-1104
_journal_volume                  52
_journal_year                    1998
_chemical_formula_sum            'C10 H16 Br3 N Se2'
_chemical_formula_weight         547.87
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.
_cell_angle_beta                 97.06(3)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   8.417(2)
_cell_length_b                   12.673(3)
_cell_length_c                   14.813(3)
_cell_volume                     1568.1(6)
_diffrn_ambient_temperature      114
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    12.41
_exptl_crystal_density_diffrn    2.32
_exptl_crystal_F_000             1024
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_number_parameters     148
_refine_ls_number_reflns         4538
_refine_ls_R_factor_all          0.2419
_refine_ls_R_factor_gt           0.0858
_refine_ls_wR_factor_gt          0.1152
_refine_ls_wR_factor_ref         0.2779
_cod_data_source_file            Acta-Chem-Scand-1998-52-1104-2.cif
_cod_data_source_block           2
_cod_depositor_comments
;

2022-09-17
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C20 H32 Br6 N2 Se4'
_cod_original_formula_weight         1095.74
_cod_original_formula_units_Z            2
_cod_original_cell_volume        1568(5)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1557019
Syntheses and Crystal Structures of Salts of Hexabromotetraselenate(I) and Hexabromoselenate(IV)bis{dibromodiselenate(I)}
Hauge, Sverre; Janickis, Vitalijus; Maroy, Kjartan; Acta Chemica Scandinavica 52 (1998) 1104–1108; doi:10.3891/acta.chem.scand.52-1104

data_1557020
_publ_section_title
;
 Syntheses and Crystal Structures of Salts of Hexabromotetraselenate(I)
 and Hexabromoselenate(IV)bis{dibromodiselenate(I)}
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              1104
_journal_page_last               1108
_journal_paper_doi               10.3891/acta.chem.scand.52-1104
_journal_volume                  52
_journal_year                    1998
_chemical_formula_moiety         '2(C9 H14 N), Br6 Se, 2(Br2 Se2)'
_chemical_formula_sum            'C18 H28 Br10 N2 Se5'
_chemical_formula_weight         1466.32
_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_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.
_cell_angle_beta                 104.29(3)
_cell_angle_gamma                90.
_cell_formula_units_Z            2
_cell_length_a                   8.683(2)
_cell_length_b                   12.762(3)
_cell_length_c                   16.340(3)
_cell_volume                     1754.7(7)
_diffrn_ambient_temperature      109
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    16.62
_exptl_crystal_density_diffrn    2.78
_exptl_crystal_F_000             1340
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_number_parameters     164
_refine_ls_number_reflns         4233
_refine_ls_R_factor_all          0.1598
_refine_ls_R_factor_gt           0.0537
_refine_ls_wR_factor_gt          0.1127
_refine_ls_wR_factor_ref         0.2031
_cod_data_source_file            Acta-Chem-Scand-1998-52-1104-3.cif
_cod_data_source_block           3
_cod_original_cell_volume        1754.7(6)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1557020
Equilibrium and Structural Studies of Silicon(IV) and Aluminium(III) in Aqueous Solution. 34. A Crystal Structure Determination of the Al(methylmalonate)2(CH3OH)2- Complex with Na+ as Counter-Ion
Karlsson, Magnus; Bostrom, Dan; Clausen, Maria; Ohman, Lars-Olof; Acta Chemica Scandinavica 52 (1998) 1116–1121; doi:10.3891/acta.chem.scand.52-1116

data_1557021
_publ_section_title
;
 Equilibrium and Structural Studies of Silicon(IV) and Aluminium(III) in
 Aqueous Solution. 34. A Crystal Structure Determination of the
 Al(methylmalonate)2(CH3OH)2- Complex with Na+ as Counter-Ion
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              1116
_journal_page_last               1121
_journal_paper_doi               10.3891/acta.chem.scand.52-1116
_journal_volume                  52
_journal_year                    1998
_chemical_formula_sum            'C10 H16 Al Na O10'
_chemical_formula_weight         346.20
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_symmetry_cell_setting           trigonal
_symmetry_Int_Tables_number      148
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                120.
_cell_formula_units_Z            9
_cell_length_a                   12.046(2)
_cell_length_b                   12.046(2)
_cell_length_c                   28.705(6)
_cell_volume                     3607.2(11)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    0.20
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_F_000             1620
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_number_parameters     103
_refine_ls_number_reflns         946
_refine_ls_R_factor_gt           0.064
_refine_ls_wR_factor_gt          0.066
_cod_data_source_file            Acta-Chem-Scand-1998-52-1116.cif
_cod_data_source_block           1
_cod_original_cell_volume        3607.2(16)
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               1557021
Synthesis, Crystal Structure, and Vibrational and Electron Spin Resonance Study of tert-Butylammonium Chromohexamolybdates, [(CH3)3CNH3]n[H(9-n)CrMo6O24].mH2O (n = 2, m = 2; n = 3, m = 8). Effects of Degrees of Protonation and Hydration
Wery, Ana S. J.; Gutierrez-Zorrilla, Juan M.; Luque, Antonio; Ugalde, Maria; Roman, Pascual; Lezama, Luis; Rojo, Teofilo; Acta Chemica Scandinavica 52 (1998) 1194–1201; doi:10.3891/acta.chem.scand.52-1194

data_1557035
_publ_section_title
;
 Synthesis, Crystal Structure, and Vibrational and Electron Spin Resonance
 Study of tert-Butylammonium Chromohexamolybdates,
 [(CH3)3CNH3]n[H(9-n)CrMo6O24].mH2O (n = 2, m = 2; n = 3, m = 8). Effects
 of Degrees of Protonation and Hydration
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              1194
_journal_page_last               1201
_journal_paper_doi               10.3891/acta.chem.scand.52-1194
_journal_volume                  52
_journal_year                    1998
_chemical_formula_sum            'C12 H58 Cr Mo6 N3 O32'
_chemical_formula_weight         1384.23
_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_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.
_cell_angle_beta                 99.70(1)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   14.421(2)
_cell_length_b                   11.263(6)
_cell_length_c                   28.954(3)
_cell_volume                     4636(3)
_diffrn_ambient_temperature      295
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    1.8417
_exptl_crystal_density_diffrn    1.984
_exptl_crystal_F_000             2732
_refine_ls_number_parameters     448
_refine_ls_number_reflns         3697
_refine_ls_R_factor_gt           0.053
_refine_ls_wR_factor_gt          0.057
_cod_data_source_file            Acta-Chem-Scand-1998-52-1194-1.cif
_cod_data_source_block           1
_cod_original_cell_volume        4635(2)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1557035
Synthesis, Crystal Structure, and Vibrational and Electron Spin Resonance Study of tert-Butylammonium Chromohexamolybdates, [(CH3)3CNH3]n[H(9-n)CrMo6O24].mH2O (n = 2, m = 2; n = 3, m = 8). Effects of Degrees of Protonation and Hydration
Wery, Ana S. J.; Gutierrez-Zorrilla, Juan M.; Luque, Antonio; Ugalde, Maria; Roman, Pascual; Lezama, Luis; Rojo, Teofilo; Acta Chemica Scandinavica 52 (1998) 1194–1201; doi:10.3891/acta.chem.scand.52-1194

data_1557036
_publ_section_title
;
 Synthesis, Crystal Structure, and Vibrational and Electron Spin Resonance
 Study of tert-Butylammonium Chromohexamolybdates,
 [(CH3)3CNH3]n[H(9-n)CrMo6O24].mH2O (n = 2, m = 2; n = 3, m = 8). Effects
 of Degrees of Protonation and Hydration
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              1194
_journal_page_last               1201
_journal_paper_doi               10.3891/acta.chem.scand.52-1194
_journal_volume                  52
_journal_year                    1998
_chemical_formula_sum            'C8 H35 Cr Mo6 N2 O26'
_chemical_formula_weight         1203.0
_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.
_cell_angle_beta                 102.15(2)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   27.923(3)
_cell_length_b                   11.191(2)
_cell_length_c                   11.783(3)
_cell_volume                     3599.5(12)
_diffrn_ambient_temperature      295
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    2.3501
_exptl_crystal_density_diffrn    2.220
_exptl_crystal_F_000             2468
_refine_ls_number_parameters     176
_refine_ls_number_reflns         1591
_refine_ls_R_factor_gt           0.078
_refine_ls_wR_factor_gt          0.077
_cod_data_source_file            Acta-Chem-Scand-1998-52-1194-2.cif
_cod_data_source_block           1
_cod_original_cell_volume        3600(1)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1557036
Synthesis, Characterization and Thermal Studies of Bis(2-aminoethyl)methylamine(medien) Complexes of Cadmium(II). Single Crystal Structure of Cd(medien)I2
Mondal, Arunendu; Chaudhuri, Siddhartha; Ghosh, Ashutosh; Laskar, Inamur Rahaman; Chaudhuri, Nirmalendu Ray; Acta Chemica Scandinavica 52 (1998) 1202–1208; doi:10.3891/acta.chem.scand.52-1202

data_1557037
_publ_section_title
;
 Synthesis, Characterization and Thermal Studies of
 Bis(2-aminoethyl)methylamine(medien) Complexes of Cadmium(II). Single
 Crystal Structure of Cd(medien)I2
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              1202
_journal_page_last               1208
_journal_paper_doi               10.3891/acta.chem.scand.52-1202
_journal_volume                  52
_journal_year                    1998
_chemical_formula_sum            'C5 H15 Cd I2 N3'
_chemical_formula_weight         483.4
_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_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.
_cell_angle_beta                 101.448(6)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   7.8814(6)
_cell_length_b                   10.0188(5)
_cell_length_c                   16.1304(12)
_cell_volume                     1248.35(15)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    6.654
_exptl_crystal_density_diffrn    2.572
_exptl_crystal_F_000             880
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_number_reflns         1927
_refine_ls_R_factor_gt           0.0376
_refine_ls_wR_factor_gt          0.1087
_cod_data_source_file            Acta-Chem-Scand-1998-52-1202.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C5 H15 Cd N3 I2'
_cod_database_code               1557037
Tobacco Chemistry. 83. Four New Cyclized Cembranoids from Tobacco
Eklund, Ann-Marie; Forsblom, Ingrid; Berg, Jan-Eric; Damberg, Charlotta; Wahlberg, Inger; Acta Chemica Scandinavica 52 (1998) 1254–1262; doi:10.3891/acta.chem.scand.52-1254

data_1557038
_publ_section_title
;
 Tobacco Chemistry. 83. Four New Cyclized Cembranoids from Tobacco
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              1254
_journal_page_last               1262
_journal_paper_doi               10.3891/acta.chem.scand.52-1254
_journal_volume                  52
_journal_year                    1998
_chemical_formula_sum            'C20 H32 O4'
_chemical_formula_weight         336.47
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   9.3134(4)
_cell_length_b                   11.3699(14)
_cell_length_c                   17.7933(11)
_cell_volume                     1884.2(3)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_exptl_absorpt_coefficient_mu    0.610
_exptl_crystal_density_diffrn    1.19
_refine_ls_goodness_of_fit_ref   1.142
_refine_ls_number_parameters     230
_refine_ls_number_reflns         1705
_refine_ls_R_factor_gt           0.051
_refine_ls_wR_factor_gt          0.054
_refine_ls_wR_factor_ref         0.057
_cod_data_source_file            Acta-Chem-Scand-1998-52-1254-1.cif
_cod_data_source_block           1
_cod_database_code               1557038
Tobacco Chemistry. 83. Four New Cyclized Cembranoids from Tobacco
Eklund, Ann-Marie; Forsblom, Ingrid; Berg, Jan-Eric; Damberg, Charlotta; Wahlberg, Inger; Acta Chemica Scandinavica 52 (1998) 1254–1262; doi:10.3891/acta.chem.scand.52-1254

data_1557039
_publ_section_title
;
 Tobacco Chemistry. 83. Four New Cyclized Cembranoids from Tobacco
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              1254
_journal_page_last               1262
_journal_paper_doi               10.3891/acta.chem.scand.52-1254
_journal_volume                  52
_journal_year                    1998
_chemical_formula_sum            'C20 H32 O4'
_chemical_formula_weight         336.46
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            8
_cell_length_a                   14.4190(18)
_cell_length_b                   15.8566(11)
_cell_length_c                   17.3550(43)
_cell_volume                     3968.0(11)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_exptl_absorpt_coefficient_mu    0.539
_exptl_crystal_density_diffrn    1.13
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_number_parameters     440
_refine_ls_number_reflns         2247
_refine_ls_R_factor_gt           .061
_refine_ls_wR_factor_gt          0.062
_refine_ls_wR_factor_ref         0.071
_cod_data_source_file            Acta-Chem-Scand-1998-52-1254-2.cif
_cod_data_source_block           2
_cod_depositor_comments
;

2022-06-21
Formula fixed to be consistent with given Z
                 miguel
;
_cod_original_formula_sum            'C40 H64 O8'
_cod_original_formula_weight         672.93
_cod_database_code               1557039
Synthesis and Characterization of a Dinuclear Chromium(III) Complex with Two Amido Bridges and One Hydroxo Bridge. Crystal Structure of Na[(tacn)Cr(mu-NH2)2(mu-OH)Cr(tacn)](ClO4)4.H2O (tacn = 1,4,7-Triazacyclononane)
Andersen, Peter; Bengaard, Hanne; Glerup, Jorgen; Gumm, Andreas; Larsen, Sine; Acta Chemica Scandinavica 52 (1998) 1313–1321; doi:10.3891/acta.chem.scand.52-1313

data_1557046
_publ_section_title
;
 Synthesis and Characterization of a Dinuclear Chromium(III) Complex with
 Two Amido Bridges and One Hydroxo Bridge. Crystal Structure of
 Na[(tacn)Cr(mu-NH2)2(mu-OH)Cr(tacn)](ClO4)4.H2O (tacn =
 1,4,7-Triazacyclononane)
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              1313
_journal_page_last               1321
_journal_paper_doi               10.3891/acta.chem.scand.52-1313
_journal_volume                  52
_journal_year                    1998
_chemical_formula_sum            'C12 H35 Cl4 Cr2 N8 Na O18'
_chemical_formula_weight         848.24
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yab'
_space_group_name_H-M_alt        'P 1 21/a 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90.
_cell_angle_beta                 90.244(11)
_cell_angle_gamma                90.
_cell_formula_units_Z            8
_cell_length_a                   14.417(2)
_cell_length_b                   18.045(2)
_cell_length_c                   23.480(3)
_cell_volume                     6108.4(13)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    1.0039
_exptl_crystal_density_diffrn    1.836
_exptl_crystal_F_000             3440
_refine_ls_goodness_of_fit_ref   1.229
_refine_ls_number_parameters     811
_refine_ls_number_reflns         6367
_refine_ls_R_factor_gt           0.0894
_refine_ls_wR_factor_gt          0.1649
_cod_data_source_file            Acta-Chem-Scand-1998-52-1313.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               1557046