LMucko/crystallography-open-database huggingface dataset:
X-Ray Diffraction Study on (+)-1,3,3-Trimethylbicyclo[2.2.1]heptan-2-one {(+)-Fenchone} (Z)-Oxime, Two Monochloro Derivatives and a Dehydrohalogenation Product
Rissanen, Kari; Laihia, Katri; Korvola, Jorma; Kolehmainen, Erkki; Acta Chemica Scandinavica 45 (1991) 751–757; doi:10.3891/acta.chem.scand.45-0751

data_1559512
_publ_section_title
;
 X-Ray Diffraction Study on (+)-1,3,3-Trimethylbicyclo[2.2.1]heptan-2-one
 {(+)-Fenchone} (Z)-Oxime, Two Monochloro Derivatives and a
 Dehydrohalogenation Product
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              751
_journal_page_last               757
_journal_paper_doi               10.3891/acta.chem.scand.45-0751
_journal_volume                  45
_journal_year                    1991
_chemical_formula_sum            'C10 H16 Cl N O'
_chemical_formula_weight         201.70
_chemical_name_common
;
(Z)-8-chlorofenchone oxime
;
_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                 99.32(4)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   6.231(22)
_cell_length_b                   22.357(10)
_cell_length_c                   7.848(3)
_cell_volume                     1079(4)
_diffrn_ambient_temperature      296
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    0.32
_exptl_crystal_density_diffrn    1.242
_exptl_crystal_F_000             432
_refine_ls_goodness_of_fit_ref   1.17
_refine_ls_number_parameters     236
_refine_ls_number_reflns         1130
_refine_ls_R_factor_gt           0.047
_refine_ls_wR_factor_gt          0.067
_cod_data_source_file            Acta-Chem-Scand-1991-45-751-3.cif
_cod_data_source_block           3
_cod_original_cell_volume        1079(1)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               1559512
X-Ray Diffraction Study on (+)-1,3,3-Trimethylbicyclo[2.2.1]heptan-2-one {(+)-Fenchone} (Z)-Oxime, Two Monochloro Derivatives and a Dehydrohalogenation Product
Rissanen, Kari; Laihia, Katri; Korvola, Jorma; Kolehmainen, Erkki; Acta Chemica Scandinavica 45 (1991) 751–757; doi:10.3891/acta.chem.scand.45-0751

data_1559513
_publ_section_title
;
 X-Ray Diffraction Study on (+)-1,3,3-Trimethylbicyclo[2.2.1]heptan-2-one
 {(+)-Fenchone} (Z)-Oxime, Two Monochloro Derivatives and a
 Dehydrohalogenation Product
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              751
_journal_page_last               757
_journal_paper_doi               10.3891/acta.chem.scand.45-0751
_journal_volume                  45
_journal_year                    1991
_chemical_formula_sum            'C10 H15 N O'
_chemical_formula_weight         165.24
_chemical_name_common
;
6,6-dimethy1-3-oxa-4-azatricyclo[5.2.1.0(1.5)]dec-4-ene
;
_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                 111.73(11)
_cell_angle_gamma                90.
_cell_formula_units_Z            2
_cell_length_a                   6.152(4)
_cell_length_b                   10.278(8)
_cell_length_c                   7.764(7)
_cell_volume                     456.0(7)
_diffrn_ambient_temperature      296
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    0.07
_exptl_crystal_density_diffrn    1.203
_exptl_crystal_F_000             180
_refine_ls_goodness_of_fit_ref   0.31
_refine_ls_number_parameters     108
_refine_ls_number_reflns         1163
_refine_ls_R_factor_gt           0.041
_refine_ls_wR_factor_gt          0.034
_cod_data_source_file            Acta-Chem-Scand-1991-45-751-4.cif
_cod_data_source_block           4
_cod_original_cell_volume        456(1)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               1559513
Crystal Structure of [Bi13 1/3[]2/3 Cu2O16](SO4)6
Aurivillius, Bengt; Acta Chemica Scandinavica 45 (1991) 769–774; doi:10.3891/acta.chem.scand.45-0769

data_1559514
_publ_section_title
;
 Crystal Structure of [Bi13 1/3[]2/3 Cu2O16](SO4)6
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              769
_journal_page_last               774
_journal_paper_doi               10.3891/acta.chem.scand.45-0769
_journal_volume                  45
_journal_year                    1991
_chemical_formula_sum            'Bi13.31 Cu2 O40 S6'
_chemical_formula_weight         3746
_chemical_name_common
;
[Bi13 1/3[]2/3 Cu2O16](SO4)6
;
_space_group_IT_number           59
_space_group_name_Hall           '-P 2ab 2a'
_space_group_name_H-M_alt        'P m m n :2'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      59
_symmetry_space_group_name_Hall  '-P 2ab 2a'
_symmetry_space_group_name_H-M   'P m m n :2'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            1
_cell_length_a                   20.550(3)
_cell_length_b                   5.4364(11)
_cell_length_c                   7.4851(11)
_cell_volume                     836.2(2)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    68.3
_exptl_crystal_density_diffrn    7.44
_exptl_crystal_F_000             1579
_refine_ls_goodness_of_fit_ref   1.5113
_refine_ls_number_reflns         875
_refine_ls_R_factor_gt           0.040
_refine_ls_wR_factor_gt          0.048
_cod_data_source_file            Acta-Chem-Scand-1991-45-769.cif
_cod_data_source_block           1
_cod_original_cell_volume        836.2(3)
_cod_original_sg_symbol_H-M      'P m m n'
_cod_database_code               1559514
The First Quaternary Oxobismuthate(V): KLi6BiO6
Hubenthal, R.; Hoppe, R.; Acta Chemica Scandinavica 45 (1991) 805–811; doi:10.3891/acta.chem.scand.45-0805

data_1559515
_publ_section_title
;
 The First Quaternary Oxobismuthate(V): KLi6BiO6
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              805
_journal_page_last               811
_journal_paper_doi               10.3891/acta.chem.scand.45-0805
_journal_volume                  45
_journal_year                    1991
_chemical_formula_sum            'Bi K Li6 O6'
_chemical_formula_weight         385.72
_chemical_name_common
;
Quaternary Oxobismuthate(V): KLi6BiO6
;
_space_group_IT_number           166
_space_group_name_Hall           '-R 3 2"'
_space_group_name_H-M_alt        'R -3 m :H'
_symmetry_cell_setting           trigonal
_symmetry_Int_Tables_number      166
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                120.
_cell_formula_units_Z            3
_cell_length_a                   8.416(2)
_cell_length_b                   8.416(2)
_cell_length_c                   7.294(2)
_cell_volume                     447.41(19)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           AgK\a
_diffrn_radiation_wavelength     0.5609
_exptl_absorpt_coefficient_mu    16.53
_exptl_crystal_density_diffrn    4.294
_exptl_crystal_F_000             504
_refine_ls_number_parameters     17
_refine_ls_number_reflns         242
_refine_ls_R_factor_gt           0.019
_refine_ls_wR_factor_gt          0.018
_cod_data_source_file            Acta-Chem-Scand-1991-45-805.cif
_cod_data_source_block           1
_cod_original_cell_volume        447.4(3)
_cod_original_sg_symbol_H-M      'R -3 m'
_cod_database_code               1559515
On the Crystal Structure of Dithiophosphorus Compounds. The Crystal Structure of Pb[S2P(C2H5)2]2 at 293 K and Cd2[S2P(C2H5)2]4 at 173 K
Svensson, Goran; Albertsson, Jorgen; Acta Chemica Scandinavica 45 (1991) 820–827; doi:10.3891/acta.chem.scand.45-0820

data_1559516
_publ_section_title
;
 On the Crystal Structure of Dithiophosphorus Compounds. The Crystal
 Structure of Pb[S2P(C2H5)2]2 at 293 K and Cd2[S2P(C2H5)2]4 at 173 K
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              820
_journal_page_last               827
_journal_paper_doi               10.3891/acta.chem.scand.45-0820
_journal_volume                  45
_journal_year                    1991
_chemical_formula_sum            'C8 H20 P2 Pb S4'
_chemical_formula_weight         513.6
_chemical_name_common
;
Pb[S2P(C2H5)2]2
;
_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                95.02(3)
_cell_angle_beta                 100.11(4)
_cell_angle_gamma                90.27(7)
_cell_formula_units_Z            6
_cell_length_a                   10.720(11)
_cell_length_b                   11.852(5)
_cell_length_c                   20.995(5)
_cell_volume                     2615(3)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    10.37
_exptl_crystal_density_diffrn    1.957
_exptl_crystal_F_000             1464
_refine_ls_goodness_of_fit_ref   1.40
_refine_ls_number_parameters     295
_refine_ls_number_reflns         3849
_refine_ls_R_factor_gt           0.053
_refine_ls_wR_factor_gt          0.062
_cod_data_source_file            Acta-Chem-Scand-1991-45-820-1.cif
_cod_data_source_block           1
_cod_database_code               1559516
On the Crystal Structure of Dithiophosphorus Compounds. The Crystal Structure of Pb[S2P(C2H5)2]2 at 293 K and Cd2[S2P(C2H5)2]4 at 173 K
Svensson, Goran; Albertsson, Jorgen; Acta Chemica Scandinavica 45 (1991) 820–827; doi:10.3891/acta.chem.scand.45-0820

data_1559517
_publ_section_title
;
 On the Crystal Structure of Dithiophosphorus Compounds. The Crystal
 Structure of Pb[S2P(C2H5)2]2 at 293 K and Cd2[S2P(C2H5)2]4 at 173 K
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              820
_journal_page_last               827
_journal_paper_doi               10.3891/acta.chem.scand.45-0820
_journal_volume                  45
_journal_year                    1991
_chemical_formula_sum            'C16 H40 Cd2 P4 S8'
_chemical_formula_weight         837.7
_chemical_name_common
;
Cd2[S2P(C2H5)2]4
;
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   11.959(4)
_cell_length_b                   20.235(13)
_cell_length_c                   13.747(5)
_cell_volume                     3327(3)
_diffrn_ambient_temperature      173
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    1.95
_exptl_crystal_density_diffrn    1.673
_exptl_crystal_F_000             1680
_refine_ls_goodness_of_fit_ref   1.31
_refine_ls_number_parameters     146
_refine_ls_number_reflns         2088
_refine_ls_R_factor_gt           0.040
_refine_ls_wR_factor_gt          0.053
_cod_data_source_file            Acta-Chem-Scand-1991-45-820-2.cif
_cod_data_source_block           2
_cod_original_cell_volume        3327(1)
_cod_database_code               1559517
Preparation and Crystal Structure of Tl3Al13S21, A Novel Ternary Sulfide Structure Type
Krebs, Bernt; Greiwing, Horst; Acta Chemica Scandinavica 45 (1991) 833–839; doi:10.3891/acta.chem.scand.45-0833

data_1559526
_publ_section_title
;
 Preparation and Crystal Structure of Tl3Al13S21, A Novel Ternary Sulfide
 Structure Type
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              833
_journal_page_last               839
_journal_paper_doi               10.3891/acta.chem.scand.45-0833
_journal_volume                  45
_journal_year                    1991
_chemical_formula_sum            'Al13 S21 Tl3'
_chemical_formula_weight         1637.22
_chemical_name_common
;
Tl3Al13S21
;
_space_group_IT_number           8
_space_group_name_Hall           'C -2y'
_space_group_name_H-M_alt        'C 1 m 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      8
_symmetry_space_group_name_Hall  'C -2y'
_symmetry_space_group_name_H-M   'C 1 m 1'
_cell_angle_alpha                90.
_cell_angle_beta                 103.81(1)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   25.242(5)
_cell_length_b                   14.900(3)
_cell_length_c                   9.259(1)
_cell_volume                     3381.7(10)
_diffrn_ambient_temperature      295
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    16.0
_exptl_crystal_density_diffrn    3.216
_exptl_crystal_F_000             2992
_refine_ls_number_parameters     353
_refine_ls_number_reflns         2799
_refine_ls_R_factor_gt           0.056
_refine_ls_wR_factor_gt          0.053
_cod_data_source_file            Acta-Chem-Scand-1991-45-833.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'C m'
_cod_database_code               1559526
Cluster Synthesis by Photolysis of R3PAuN3. VI. Synthesis and Structure of [(Ph3PAu)6V(CO)4]+
Wurst, Klaus; Strahle, Joachim; Beuter, Georg; Dell-Amico, Daniela Belli; Calderazzo, Fausto; Acta Chemica Scandinavica 45 (1991) 844–849; doi:10.3891/acta.chem.scand.45-0844

data_1559527
_publ_section_title
;
 Cluster Synthesis by Photolysis of R3PAuN3. VI. Synthesis and Structure
 of [(Ph3PAu)6V(CO)4]+
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              844
_journal_page_last               849
_journal_paper_doi               10.3891/acta.chem.scand.45-0844
_journal_volume                  45
_journal_year                    1991
_chemical_formula_sum            'C229 H193 Au12 F6 O11 P13 V2'
_chemical_formula_weight         6103.1
_chemical_name_common
;
[(Ph3PAu)6V(CO)4]+
;
_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                 92.47(8)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   26.880(7)
_cell_length_b                   27.262(9)
_cell_length_c                   33.047(12)
_cell_volume                     24194(14)
_diffrn_ambient_temperature      203
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    7.4419
_exptl_crystal_density_diffrn    1.672
_exptl_crystal_F_000             10989
_refine_ls_number_parameters     582
_refine_ls_number_reflns         4071
_refine_ls_R_factor_gt           0.090
_refine_ls_wR_factor_gt          0.109
_cod_data_source_file            Acta-Chem-Scand-1991-45-844.cif
_cod_data_source_block           1
_cod_depositor_comments
;
Formula given in the paper as : 'C229 H(192+x) Au12 F(6+y) O(10+x) P13 V2'
with (x+y)=1
presented here with x=1, y=0
;
_cod_original_cell_volume        24194.0(14)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1559527
Synthesis and Crystal Structure of Tl0.8Sn0.6Mo7O11. Mo14O34 Clusters Containing Three Condensed Mo6 Octahedra
Dronskowski, Richard; Simon, Arndt; Acta Chemica Scandinavica 45 (1991) 850–859; doi:10.3891/acta.chem.scand.45-0850

data_1559528
_publ_section_title
;
 Synthesis and Crystal Structure of Tl0.8Sn0.6Mo7O11. Mo14O34 Clusters
 Containing Three Condensed Mo6 Octahedra
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              850
_journal_page_last               859
_journal_paper_doi               10.3891/acta.chem.scand.45-0850
_journal_volume                  45
_journal_year                    1991
_chemical_formula_sum            'Mo7 O11 Sn0.6 Tl0.8'
_chemical_formula_weight         1082.31
_chemical_name_common
;
Tl0.8Sn0.6Mo7O11
;
_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                 104.14(1)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   9.972(1)
_cell_length_b                   9.362(1)
_cell_length_c                   10.362(1)
_cell_volume                     938.06(17)
_diffrn_ambient_temperature      296
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    22.97
_exptl_crystal_density_diffrn    7.662
_exptl_crystal_F_000             1899
_refine_ls_number_parameters     193
_refine_ls_number_reflns         1436
_refine_ls_R_factor_gt           0.051
_refine_ls_wR_factor_gt          0.046
_cod_data_source_file            Acta-Chem-Scand-1991-45-850.cif
_cod_data_source_block           1
_cod_original_cell_volume        938.07(17)
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               1559528
Long-Range NMR Coupling between a Cyclopropyl Proton and a Proton next to the Ring in a Number of 2,2-Disubstituted 1,1-Dihalocyclopropanes
Sydnes, Leiv K.; Pettersen, Anita; Drablos, Finn; Romming, Christian; Acta Chemica Scandinavica 45 (1991) 902–913; doi:10.3891/acta.chem.scand.45-0902

data_1559530
_publ_section_title
;
 Long-Range NMR Coupling between a Cyclopropyl Proton and a Proton next to
 the Ring in a Number of 2,2-Disubstituted 1,1-Dihalocyclopropanes
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              902
_journal_page_last               913
_journal_paper_doi               10.3891/acta.chem.scand.45-0902
_journal_volume                  45
_journal_year                    1991
_chemical_formula_sum            'C11 H10 Br2 O2'
_chemical_formula_weight         334.004
_chemical_name_common
;
2-(2,2-dibromo-1-phenylcyclopropyl)ethanoic acid
;
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            8
_cell_length_a                   8.082(1)
_cell_length_b                   15.591(2)
_cell_length_c                   18.264(3)
_cell_volume                     2301.4(6)
_diffrn_ambient_temperature      133
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    6.95
_exptl_crystal_density_diffrn    1.836
_exptl_crystal_F_000             1296
_refine_ls_goodness_of_fit_ref   2.65
_refine_ls_number_parameters     176
_refine_ls_number_reflns         2445
_refine_ls_R_factor_gt           0.051
_refine_ls_wR_factor_gt          0.037
_cod_data_source_file            Acta-Chem-Scand-1991-45-902-1.cif
_cod_data_source_block           1
_cod_database_code               1559530
Long-Range NMR Coupling between a Cyclopropyl Proton and a Proton next to the Ring in a Number of 2,2-Disubstituted 1,1-Dihalocyclopropanes
Sydnes, Leiv K.; Pettersen, Anita; Drablos, Finn; Romming, Christian; Acta Chemica Scandinavica 45 (1991) 902–913; doi:10.3891/acta.chem.scand.45-0902

data_1559531
_publ_section_title
;
 Long-Range NMR Coupling between a Cyclopropyl Proton and a Proton next to
 the Ring in a Number of 2,2-Disubstituted 1,1-Dihalocyclopropanes
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              902
_journal_page_last               913
_journal_paper_doi               10.3891/acta.chem.scand.45-0902
_journal_volume                  45
_journal_year                    1991
_chemical_formula_sum            'C11 H10 Cl2 O2'
_chemical_formula_weight         245.11
_chemical_name_common
;
2-(2,2-dichloro-1-phenylcyclopropyl)ethanoic acid
;
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            8
_cell_length_a                   8.129(1)
_cell_length_b                   14.956(3)
_cell_length_c                   18.431(4)
_cell_volume                     2240.8(7)
_diffrn_ambient_temperature      138
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    0.56
_exptl_crystal_density_diffrn    1.453
_exptl_crystal_F_000             1008
_refine_ls_goodness_of_fit_ref   1.52
_refine_ls_number_parameters     176
_refine_ls_number_reflns         2780
_refine_ls_R_factor_gt           0.052
_refine_ls_wR_factor_gt          0.047
_cod_data_source_file            Acta-Chem-Scand-1991-45-902-2.cif
_cod_data_source_block           2
_cod_original_cell_volume        2240.8(6)
_cod_database_code               1559531