LMucko/crystallography-open-database huggingface dataset:
Structure of LiGa5O8
Ahman, Johan; Svensson, Goran; Albertsson, Jorgen; Acta Chemica Scandinavica 50 (1996) 391–394; doi:10.3891/acta.chem.scand.50-0391

data_1557462
_publ_section_title
;
 Structure of LiGa5O8
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              391
_journal_page_last               394
_journal_paper_doi               10.3891/acta.chem.scand.50-0391
_journal_volume                  50
_journal_year                    1996
_chemical_formula_sum            'Ga5 Li O8'
_chemical_formula_weight         483.54
_chemical_name_common            LiGaO8
_space_group_IT_number           212
_space_group_name_Hall           'P 4acd 2ab 3'
_space_group_name_H-M_alt        'P 43 3 2'
_symmetry_cell_setting           cubic
_symmetry_Int_Tables_number      212
_symmetry_space_group_name_Hall  'P 4acd 2ab 3'
_symmetry_space_group_name_H-M   'P 43 3 2'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   8.2023(6)
_cell_length_b                   8.2023(6)
_cell_length_c                   8.2023(6)
_cell_volume                     551.83(7)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    24.05
_exptl_crystal_density_diffrn    5.82
_exptl_crystal_F_000             888
_refine_ls_goodness_of_fit_ref   1.44
_refine_ls_number_parameters     26
_refine_ls_number_reflns         544
_refine_ls_R_factor_gt           0.036
_refine_ls_wR_factor_gt          0.044
_cod_data_source_file            Acta-Chem-Scand-1996-50-391.cif
_cod_data_source_block           1
_cod_original_cell_volume        551.83(12)
_cod_database_code               1557462
Syntheses and Crystal Structures of Phenyltrimethylammonium Salts of Hexabromoselenate(IV), [C6H5(CH3)3N]2[SeBr6], and catena-poly[(Di-mu-bromobis{tetrabromotellurate(IV)})-mu-bromine], [C6H5(CH3)3N]2n[Se2Br10.Br2]n
Hauge, Sverre; Maroy, Kjartan; Acta Chemica Scandinavica 50 (1996) 399–404; doi:10.3891/acta.chem.scand.50-0399

data_1557463
_publ_section_title
;
 Syntheses and Crystal Structures of Phenyltrimethylammonium Salts of
 Hexabromoselenate(IV), [C6H5(CH3)3N]2[SeBr6], and
 catena-poly[(Di-mu-bromobis{tetrabromotellurate(IV)})-mu-bromine],
 [C6H5(CH3)3N]2n[Se2Br10.Br2]n
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              399
_journal_page_last               404
_journal_paper_doi               10.3891/acta.chem.scand.50-0399
_journal_volume                  50
_journal_year                    1996
_chemical_formula_sum            'C18 H28 Br6 N2 Se'
_chemical_formula_weight         830.9
_chemical_name_common
;
[C6H5(CH3)3N]2[SeBr6]
;
_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                 104.26(2)
_cell_angle_gamma                90.
_cell_formula_units_Z            2
_cell_length_a                   8.681(2)
_cell_length_b                   10.533(3)
_cell_length_c                   14.060(2)
_cell_volume                     1246.0(5)
_diffrn_ambient_temperature      93
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    11.03
_exptl_crystal_density_diffrn    2.215
_exptl_crystal_F_000             788
_refine_ls_goodness_of_fit_ref   1.09
_refine_ls_number_parameters     125
_refine_ls_number_reflns         2834
_refine_ls_R_factor_gt           0.030
_refine_ls_wR_factor_gt          0.028
_cod_data_source_file            Acta-Chem-Scand-1996-50-399-1.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1557463
Syntheses and Crystal Structures of Phenyltrimethylammonium Salts of Hexabromoselenate(IV), [C6H5(CH3)3N]2[SeBr6], and catena-poly[(Di-mu-bromobis{tetrabromotellurate(IV)})-mu-bromine], [C6H5(CH3)3N]2n[Se2Br10.Br2]n
Hauge, Sverre; Maroy, Kjartan; Acta Chemica Scandinavica 50 (1996) 399–404; doi:10.3891/acta.chem.scand.50-0399

data_1557464
_publ_section_title
;
 Syntheses and Crystal Structures of Phenyltrimethylammonium Salts of
 Hexabromoselenate(IV), [C6H5(CH3)3N]2[SeBr6], and
 catena-poly[(Di-mu-bromobis{tetrabromotellurate(IV)})-mu-bromine],
 [C6H5(CH3)3N]2n[Se2Br10.Br2]n
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              399
_journal_page_last               404
_journal_paper_doi               10.3891/acta.chem.scand.50-0399
_journal_volume                  50
_journal_year                    1996
_chemical_formula_sum            'C18 H28 Br12 N2 Se2'
_chemical_formula_weight         1389.3
_chemical_name_common
;
catena-poly[(Di-mu-bromobis{tetrabromotellurate(IV)})-mu-bromine], 
[C6H5(CH3)3N]2n[Se2Br10.Br2]n
;
_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                94.74(1)
_cell_angle_beta                 101.87(2)
_cell_angle_gamma                90.47(2)
_cell_formula_units_Z            1
_cell_length_a                   8.698(1)
_cell_length_b                   8.931(1)
_cell_length_c                   11.563(1)
_cell_volume                     875.73(17)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    15.67
_exptl_crystal_density_diffrn    2.634
_exptl_crystal_F_000             638
_refine_ls_goodness_of_fit_ref   1.40
_refine_ls_number_parameters     154
_refine_ls_number_reflns         1573
_refine_ls_R_factor_gt           0.060
_refine_ls_wR_factor_gt          0.046
_cod_data_source_file            Acta-Chem-Scand-1996-50-399-2.cif
_cod_data_source_block           1
_cod_original_cell_volume        875.7
_cod_database_code               1557464
Three pairs of luminescent coordination polymers based on CoII and CdII clusters for the detection of antibiotics, pesticides and chiral nitro aromatic compounds
Zhang, Li-Qing; Wang, Xiu-Wen; Gu, Lei; Yu, Ying-Hui; Gao, Jin-Sheng; RSC Advances 10 (2020) 9476–9485; doi:10.1039/D0RA00329H

data_7240047
_publ_section_title
;
 Three pairs of luminescent coordination polymers based on CoII and CdII
 clusters for the detection of antibiotics, pesticides and chiral nitro
 aromatic compounds
;
_journal_issue                   16
_journal_name_full               'RSC Advances'
_journal_page_first              9476
_journal_page_last               9485
_journal_paper_doi               10.1039/D0RA00329H
_journal_volume                  10
_journal_year                    2020
_chemical_formula_sum            'C50 H40 Cd2 N4 O16'
_chemical_formula_weight         1177.660
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_audit_creation_date             2019-07-13
_audit_creation_method           SHELXL-97
_audit_update_record
;
2019-11-14 deposited with the CCDC.	2020-02-25 downloaded from the CCDC.
;
_cell_angle_alpha                90.000
_cell_angle_beta                 101.676(1)
_cell_angle_gamma                90.000
_cell_formula_units_Z            2
_cell_length_a                   10.0363(3)
_cell_length_b                   22.7634(8)
_cell_length_c                   11.2352(3)
_cell_volume                     2513.68(13)
_refine_ls_R_factor_all          0.037
_cod_data_source_file            d0ra00329h2.cif
_cod_data_source_block           z79
_cod_depositor_comments
'Adding full bibliography for 7240042--7240047.cif.'
_cod_original_cell_volume        2513.7(1)
_cod_original_sg_symbol_Hall     P_2yb
_cod_database_code               7240047
Lusernaite-(Y), Y4Al(CO3)2(OH,F)11*6H2O, a new mineral species from Luserna Valley, Piedmont, Italy: Description and crystal structure
Biagioni, C.; Bonaccorsi, E.; Camara, F.; Cadoni, M.; Ciriotti, M.E.; Bersani, D.; Kolitsch, U.; American Mineralogist 98 (2013) 1322–1329; doi:10.2138/am.4366

data_1557470
_publ_section_title
;
 Lusernaite-(Y), Y4Al(CO3)2(OH,F)11*6H2O, a new mineral species from
 Luserna Valley, Piedmont, Italy: Description and crystal structure
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1322
_journal_page_last               1329
_journal_paper_doi               10.2138/am.4366
_journal_volume                  98
_journal_year                    2013
_chemical_formula_sum
'C2 H22.35 Al1.06 Ca0.05 Dy0.16 Er0.15 F0.65 Gd0.07 O22.35 Pb0.02 Sm0.01 Y3.41 Yb0.09'
_chemical_name_common            Y4Al(CO3)2(OH,F)11*6H2O
_chemical_name_mineral           Lusernaite-Y
_space_group_IT_number           53
_space_group_name_Hall           '-P 2ac 2'
_space_group_name_H-M_alt        'P m n a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.8412(3)
_cell_length_b                   11.0313(5)
_cell_length_c                   11.3870(4)
_cell_volume                     984.96(7)
_diffrn_ambient_pressure         100
_diffrn_ambient_temperature      298
_cod_data_source_file            lusernaite-Y.cif
_cod_data_source_block           lusernaite-Y
_cod_original_formula_sum
'Y3.41 Dy0.16 Er0.15 Yb0.09 Gd0.07 Ca0.05 Pb0.02 Sm0.01 Al1.06 C2 O22.35 F0.65 H22.35'
_cod_database_code               1557470
Uakitite, VN, a New Mononitride Mineral from Uakit Iron Meteorite (IIAB)
Sharygin, Victor V.; Ripp, German S.; Yakovlev, Grigoriy A.; Seryotkin, Yurii V.; Karmanov, Nikolai S.; Izbrodin, Ivan A.; Grokhovsky, Victor I.; Khromova, Elena A.; Minerals 10 (2020) 150–; doi:10.3390/min10020150

data_1557477
_publ_section_title
;
 Uakitite, VN, a New Mononitride Mineral from Uakit Iron Meteorite (IIAB)
;
_journal_issue                   2
_journal_name_full               Minerals
_journal_page_first              150
_journal_paper_doi               10.3390/min10020150
_journal_volume                  10
_journal_year                    2020
_chemical_formula_sum            'N4 V4'
_chemical_formula_weight         259.80
_chemical_name_systematic        'Vanadium Nitride'
_space_group_crystal_system      cubic
_space_group_IT_number           225
_space_group_name_Hall           '-F 4 2 3'
_space_group_name_H-M_alt        'F m -3 m'
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   4.1328(3)
_cell_length_b                   4.1328(3)
_cell_length_c                   4.1328(3)
_cell_volume                     70.588(9)
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    12.578
_exptl_crystal_density_diffrn    6.112
_exptl_crystal_F_000             120
_refine_diff_density_max         NaN
_refine_diff_density_min         NaN
_refine_diff_density_rms         0.037
_cod_data_source_file            minerals-714361-supplementary.cif
_cod_data_source_block           shelx
_cod_original_cell_volume        70.588(15)
_cod_database_code               1557477
_shelx_shelxl_version_number     2018/3
Crystal and Molecular Structure of trans-Di(benzoato-O)bis(1,3-diamino-2-hydroxypropane-N,N')copper(II) at 193 and 296 K
Sundberg, Markku R.; Klinga, Martti; Uggla, Rolf; Bockelmann, Wolfgang; Valo, Jaana; Acta Chemica Scandinavica 50 (1996) 405–410; doi:10.3891/acta.chem.scand.50-0405

data_1557479
_publ_section_title
;
 Crystal and Molecular Structure of
 trans-Di(benzoato-O)bis(1,3-diamino-2-hydroxypropane-N,N')copper(II) at
 193 and 296 K
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              405
_journal_page_last               410
_journal_paper_doi               10.3891/acta.chem.scand.50-0405
_journal_volume                  50
_journal_year                    1996
_chemical_formula_sum            'C20 H30 Cu N4 O6'
_chemical_formula_weight         486.03
_chemical_name_common
;
trans-Di(benzoato-O)bis(1,3-diamino-2-hydroxypropane-N,N')copper(II) 
;
_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                 95.02(7)
_cell_angle_gamma                90.
_cell_formula_units_Z            2
_cell_length_a                   6.507(9)
_cell_length_b                   7.182(7)
_cell_length_c                   24.300(8)
_cell_volume                     1131(2)
_diffrn_ambient_temperature      193
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    1.010
_exptl_crystal_density_diffrn    1.427
_exptl_crystal_F_000             510
_refine_ls_number_reflns         1985
_refine_ls_R_factor_gt           0.044
_refine_ls_wR_factor_gt          0.047
_cod_data_source_file            Acta-Chem-Scand-1996-50-405-1.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1557479
Crystal and Molecular Structure of trans-Di(benzoato-O)bis(1,3-diamino-2-hydroxypropane-N,N')copper(II) at 193 and 296 K
Sundberg, Markku R.; Klinga, Martti; Uggla, Rolf; Bockelmann, Wolfgang; Valo, Jaana; Acta Chemica Scandinavica 50 (1996) 405–410; doi:10.3891/acta.chem.scand.50-0405

data_1557480
_publ_section_title
;
 Crystal and Molecular Structure of
 trans-Di(benzoato-O)bis(1,3-diamino-2-hydroxypropane-N,N')copper(II) at
 193 and 296 K
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              405
_journal_page_last               410
_journal_paper_doi               10.3891/acta.chem.scand.50-0405
_journal_volume                  50
_journal_year                    1996
_chemical_formula_sum            'C20 H30 Cu N4 O6'
_chemical_formula_weight         486.03
_chemical_name_common
;
trans-Di(benzoato-O)bis(1,3-diamino-2-hydroxypropane-N,N')copper(II) 
;
_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                 95.12(2)
_cell_angle_gamma                90.
_cell_formula_units_Z            2
_cell_length_a                   6.519(2)
_cell_length_b                   7.205(2)
_cell_length_c                   24.445(5)
_cell_volume                     1143.6(5)
_diffrn_ambient_temperature      296
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    0.996
_exptl_crystal_density_diffrn    1.404
_exptl_crystal_F_000             510
_refine_ls_number_reflns         1755
_refine_ls_R_factor_gt           0.049
_refine_ls_wR_factor_gt          0.045
_cod_data_source_file            Acta-Chem-Scand-1996-50-405-2.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1557480
Structure of the 1:1 Charge-Transfer Complex between Trithia[5]heterohelicene and 3,5-Dinitrobenzoic Acid. Deformation of Helicene Molecules in Crystals
Yamada, Koh-ichi; Oguma, Eiji; Nakagawa, Hiroko; Kawazura, Hiroshi; Miyamae, Hiroshi; Acta Chemica Scandinavica 50 (1996) 438–442; doi:10.3891/acta.chem.scand.50-0438

data_1557489
_publ_section_title
;
 Structure of the 1:1 Charge-Transfer Complex between
 Trithia[5]heterohelicene and 3,5-Dinitrobenzoic Acid. Deformation of
 Helicene Molecules in Crystals
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              438
_journal_page_last               442
_journal_paper_doi               10.3891/acta.chem.scand.50-0438
_journal_volume                  50
_journal_year                    1996
_chemical_formula_sum            'C23 H12 N2 O6 S3'
_chemical_formula_weight         508.56
_chemical_name_common
;
[5]TH
;
_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                 91.75(2)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   29.873(5)
_cell_length_b                   7.662(2)
_cell_length_c                   9.192(2)
_cell_volume                     2102.9(8)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    0.382
_exptl_crystal_density_diffrn    1.607
_exptl_crystal_F_000             1040
_refine_ls_number_reflns         3214
_refine_ls_R_factor_gt           0.074
_refine_ls_wR_factor_gt          0.079
_cod_data_source_file            Acta-Chem-Scand-1996-50-438.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               1557489
Copper(I) Chloride Complexes of 1,2-Bis(disubstituted phosphino)-1,2-dicarba-closo-dodecaboranes and Crystal Structure of Chloro-[1,2-bis(diethoxyphosphino)-1,2-dicarba-closo- dodecaborane]triphenylphosphinecopper(I)
Kivekas, Raikko; Sillanpaa, Reijo; Teixidor, Francesc; Vinas, Clara; Abad, M. Mar; Acta Chemica Scandinavica 50 (1996) 499–504; doi:10.3891/acta.chem.scand.50-0499

data_1557520
_publ_section_title
;
 Copper(I) Chloride Complexes of 1,2-Bis(disubstituted
 phosphino)-1,2-dicarba-closo-dodecaboranes and Crystal Structure of
 Chloro-[1,2-bis(diethoxyphosphino)-1,2-dicarba-closo-
 dodecaborane]triphenylphosphinecopper(I)
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              499
_journal_page_last               504
_journal_paper_doi               10.3891/acta.chem.scand.50-0499
_journal_volume                  50
_journal_year                    1996
_chemical_formula_sum            'C28 H45 B10 Cl Cu O4 P3'
_chemical_formula_weight         745.68
_chemical_name_common
;
[CuCl{1,2-[P(OEt)2)2-1,2-C2Bi0H10}(PPh3)]
;
_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                 112.91(2)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   18.597(3)
_cell_length_b                   10.897(6)
_cell_length_c                   20.677(5)
_cell_volume                     3860(2)
_diffrn_ambient_temperature      296
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_crystal_density_diffrn    1.283
_refine_ls_goodness_of_fit_ref   1.82
_refine_ls_number_parameters     454
_refine_ls_number_reflns         3669
_refine_ls_R_factor_gt           0.051
_refine_ls_wR_factor_gt          0.060
_cod_data_source_file            Acta-Chem-Scand-1996-50-499.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1557520
Crystal Structures of Hydrophobic Amino Acids. I. Redeterminations of L-Methionine and L-Valine at 120 K
Dalhus, Bjorn; Gorbitz, Carl Henrik; Acta Chemica Scandinavica 50 (1996) 544–548; doi:10.3891/acta.chem.scand.50-0544

data_1557521
_publ_section_title
;
 Crystal Structures of Hydrophobic Amino Acids. I. Redeterminations of
 L-Methionine and L-Valine at 120 K
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              544
_journal_page_last               548
_journal_paper_doi               10.3891/acta.chem.scand.50-0544
_journal_volume                  50
_journal_year                    1996
_chemical_formula_sum            'C5 H11 N O2'
_chemical_formula_weight         117.15
_chemical_name_common
;
L-Valine
;
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90.
_cell_angle_beta                 90.57(1)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   9.682(2)
_cell_length_b                   5.247(1)
_cell_length_c                   11.930(2)
_cell_volume                     606.0(2)
_diffrn_ambient_temperature      120
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    0.098
_exptl_crystal_density_diffrn    1.284
_exptl_crystal_F_000             256
_refine_ls_goodness_of_fit_ref   2.17
_refine_ls_number_parameters     232
_refine_ls_number_reflns         3261
_refine_ls_R_factor_gt           0.034
_refine_ls_wR_factor_gt          0.038
_cod_data_source_file            Acta-Chem-Scand-1996-50-544-2.cif
_cod_data_source_block           2
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               1557521