LMucko/crystallography-open-database huggingface dataset:
Reactions of Dioxo[N-(salicylidene)-2-aminophenolato-N,O,O'] (hexamethylphosphoramide)molybdenum(VI) Complexes with Substituted Hydrazines and Chemistry of Molybdenum(VI)-Hydrazido Complexes
Retboll, Mikael; Moller, Eval Rud; Hazell, Rita G.; Jorgensen, Karl Anker; Acta Chemica Scandinavica 49 (1995) 278–290; doi:10.3891/acta.chem.scand.49-0278

data_1557809
_publ_section_title
;
 Reactions of Dioxo[N-(salicylidene)-2-aminophenolato-N,O,O']
 (hexamethylphosphoramide)molybdenum(VI) Complexes with Substituted
 Hydrazines and Chemistry of Molybdenum(VI)-Hydrazido Complexes
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              278
_journal_page_last               290
_journal_paper_doi               10.3891/acta.chem.scand.49-0278
_journal_volume                  49
_journal_year                    1995
_chemical_formula_sum            'C22 H22 Mo N4 O3'
_chemical_formula_weight         486.39
_chemical_name_common
;
(mer-2-[1-(2-oxo-phenyliminato)ethyl]phenolato-N,O,O'(2-aminophenolato-O,N)
(N,N-di-methylhydrazido)molybdenum(VI)
;
_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                110.865(7)
_cell_angle_beta                 110.236(6)
_cell_angle_gamma                100.457(6)
_cell_formula_units_Z            2
_cell_length_a                   10.7238(12)
_cell_length_b                   11.6098(13)
_cell_length_c                   10.3910(11)
_cell_volume                     1063.5(2)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    0.630
_exptl_crystal_density_diffrn    1.519
_refine_ls_goodness_of_fit_ref   1.276
_refine_ls_number_parameters     207
_refine_ls_number_reflns         2270
_refine_ls_R_factor_gt           0.055
_refine_ls_wR_factor_gt          0.055
_cod_data_source_file            Acta-Chem-Scand-1995-49-278.cif
_cod_data_source_block           1
_cod_depositor_comments
;
Disorder but occupancy value not found in the paper
then fixed to 0.5
;
_cod_original_cell_volume        1063.6(2)
_cod_database_code               1557809
Structure of the Triiodomercurate(II) Ion in the Solid and Liquid State
Bengtsson, Lars A.; Noren, Bertil; Stegemann, Harald; Acta Chemica Scandinavica 49 (1995) 391–398; doi:10.3891/acta.chem.scand.49-0391

data_1557812
_publ_section_title
;
 Structure of the Triiodomercurate(II) Ion in the Solid and Liquid State
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              391
_journal_page_last               398
_journal_paper_doi               10.3891/acta.chem.scand.49-0391
_journal_volume                  49
_journal_year                    1995
_chemical_formula_sum            'C3 H9 Hg I3 S'
_chemical_formula_weight         658.47
_chemical_name_common
;
(Me3S)HgI3
;
_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                 97.96(1)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   8.496(1)
_cell_length_b                   15.500(2)
_cell_length_c                   9.324(1)
_cell_volume                     1216.0(3)
_diffrn_ambient_temperature      296
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    20.30
_exptl_crystal_density_diffrn    3.596
_refine_ls_goodness_of_fit_ref   1.07
_refine_ls_number_parameters     73
_refine_ls_number_reflns         1619
_refine_ls_R_factor_gt           0.046
_refine_ls_wR_factor_gt          0.063
_cod_data_source_file            Acta-Chem-Scand-1995-49-391-1.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1557812
Structure of the Triiodomercurate(II) Ion in the Solid and Liquid State
Bengtsson, Lars A.; Noren, Bertil; Stegemann, Harald; Acta Chemica Scandinavica 49 (1995) 391–398; doi:10.3891/acta.chem.scand.49-0391

data_1557813
_publ_section_title
;
 Structure of the Triiodomercurate(II) Ion in the Solid and Liquid State
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              391
_journal_page_last               398
_journal_paper_doi               10.3891/acta.chem.scand.49-0391
_journal_volume                  49
_journal_year                    1995
_chemical_formula_sum            'C6 H15 Hg I3 S'
_chemical_formula_weight         700.55
_chemical_name_common
;
(Et3S)HgI3
;
_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                 91.63(1)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   8.766(1)
_cell_length_b                   13.126(1)
_cell_length_c                   12.998(2)
_cell_volume                     1495.0(3)
_diffrn_ambient_temperature      296
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    16.52
_exptl_crystal_density_diffrn    3.112
_refine_ls_goodness_of_fit_ref   1.01
_refine_ls_number_parameters     100
_refine_ls_number_reflns         1995
_refine_ls_R_factor_gt           0.044
_refine_ls_wR_factor_gt          0.063
_cod_data_source_file            Acta-Chem-Scand-1995-49-391-2.cif
_cod_data_source_block           2
_cod_original_cell_volume        1495.0(2)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1557813
Synthesis and Crystal Structure of V15Sb18
Furuseth, Sigrid; Fjellvag, Helmer; Acta Chemica Scandinavica 49 (1995) 417–422; doi:10.3891/acta.chem.scand.49-0417

data_1557819
_publ_section_title
;
 Synthesis and Crystal Structure of V15Sb18
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              417
_journal_page_last               422
_journal_paper_doi               10.3891/acta.chem.scand.49-0417
_journal_volume                  49
_journal_year                    1995
_chemical_formula_sum            'Sb18 V15'
_chemical_formula_weight         2955.8
_chemical_name_common
;
V15Sb18
;
_space_group_IT_number           129
_space_group_name_Hall           '-P 4a 2a'
_space_group_name_H-M_alt        'P 4/n m m :2'
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      129
_symmetry_space_group_name_Hall  '-P 4a 2a'
_symmetry_space_group_name_H-M   'P 4/n m m :2'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            1
_cell_length_a                   9.5866(5)
_cell_length_b                   9.5866(5)
_cell_length_c                   7.0474(5)
_cell_volume                     647.68(7)
_diffrn_ambient_temperature      295
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    23.9
_exptl_crystal_density_diffrn    7.576
_refine_ls_number_reflns         835
_refine_ls_R_factor_gt           0.030
_refine_ls_wR_factor_gt          0.031
_cod_data_source_file            Acta-Chem-Scand-1995-49-417-422.cif
_cod_data_source_block           1
_cod_original_cell_volume        647.7(1)
_cod_original_sg_symbol_H-M      'P 4/n m m'
_cod_database_code               1557819
Molecular and Crystal Structure of Iodixanol, a New X-Ray Contrast Agent
Tonnesen, Lisbeth Ehnebom; Pedersen, Berit Fjartoft; Klaveness, Jo; Acta Chemica Scandinavica 49 (1995) 433–440; doi:10.3891/acta.chem.scand.49-0433

data_1557820
_publ_section_title
;
 Molecular and Crystal Structure of Iodixanol, a New X-Ray Contrast Agent
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              433
_journal_page_last               440
_journal_paper_doi               10.3891/acta.chem.scand.49-0433
_journal_volume                  49
_journal_year                    1995
_chemical_formula_sum            'C35 H46 I6 N6 O16'
_chemical_formula_weight         1568.21
_chemical_name_common
;
3,3',5,5'-Tetrakis(2,3-dihydroxypropylcarbamoy1)-2,2',4,4',6,6'-hexaiodo-N,N'-
(2-hydroxypropane-1,3-diy)diacetanilide   monohydrate 
iodixanol
;
_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                95.68(2)
_cell_angle_beta                 102.43(2)
_cell_angle_gamma                114.56(1)
_cell_formula_units_Z            4
_cell_length_a                   16.864(3)
_cell_length_b                   18.164(3)
_cell_length_c                   19.360(4)
_cell_volume                     5147.4(19)
_diffrn_ambient_temperature      138
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    3.649
_exptl_crystal_density_diffrn    2.02
_exptl_crystal_F_000             2976
_refine_ls_goodness_of_fit_ref   1.10
_refine_ls_number_parameters     575
_refine_ls_number_reflns         4380
_refine_ls_R_factor_gt           0.068
_refine_ls_wR_factor_gt          0.165
_cod_data_source_file            Acta-Chem-Scand-1995-49-433-440.cif
_cod_data_source_block           1
_cod_database_code               1557820
Synthesis and Structural Characterisation of High-Spin cis-Bis(acetonitrile) Tetrakis(triphenylphosphine oxide)iron(II) Triiodide‒Acetonitrile(1/1)
Ondrejkovicova, Iveta; Melnik, Milan; Smolander, Kimmo; Ahlgren, Markku; Acta Chemica Scandinavica 49 (1995) 475–481; doi:10.3891/acta.chem.scand.49-0475

data_1557848
_publ_section_title
;
 Synthesis and Structural Characterisation of High-Spin
 cis-Bis(acetonitrile) Tetrakis(triphenylphosphine oxide)iron(II)
 Triiodide--Acetonitrile(1/1)
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              475
_journal_page_last               481
_journal_paper_doi               10.3891/acta.chem.scand.49-0475
_journal_volume                  49
_journal_year                    1995
_chemical_formula_sum            'C78 H69 Fe I6 N3 O4 P4'
_chemical_formula_weight         2053.59
_chemical_name_common
;
High-Spin cis-Bis(acetonitrile) 
Tetrakis(triphenylphosphine oxide)iron(II) Triiodide--Acetonitrile
;
_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                78.49(2)
_cell_angle_beta                 80.07(2)
_cell_angle_gamma                63.21(1)
_cell_formula_units_Z            2
_cell_length_a                   14.656(3)
_cell_length_b                   15.393(4)
_cell_length_c                   21.008(4)
_cell_volume                     4127.1(16)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    2.52
_exptl_crystal_density_diffrn    1.645
_exptl_crystal_F_000             1988
_refine_ls_number_parameters     718
_refine_ls_number_reflns         6253
_refine_ls_R_factor_gt           0.067
_cod_data_source_file            Acta-Chem-Scand-1995-49-475.cif
_cod_data_source_block           1
_cod_database_code               1557848
Photochemical Nitration by Tetranitromethane. Part XXIII. Adduct Formation in the Photochemical Reaction of 1,3-Dimethylnaphthalene. Steric Effects and the Regiochemistry of Trinitromethanide Ion Attack on the Radical Cation of 1,3-Dimethylnaphthalene
Eberson, Lennart; Hartshorn, Michael P.; Persson, Ola; Robinson, Ward T.; Timmerman-Vaughan, David J.; Acta Chemica Scandinavica 49 (1995) 482–494; doi:10.3891/acta.chem.scand.49-0482

data_1557849
_publ_section_title
;
 Photochemical Nitration by Tetranitromethane. Part XXIII. Adduct
 Formation in the Photochemical Reaction of 1,3-Dimethylnaphthalene.
 Steric Effects and the Regiochemistry of Trinitromethanide Ion Attack on
 the Radical Cation of 1,3-Dimethylnaphthalene
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              482
_journal_page_last               494
_journal_paper_doi               10.3891/acta.chem.scand.49-0482
_journal_volume                  49
_journal_year                    1995
_chemical_formula_sum            'C13 H12 N4 O8'
_chemical_formula_weight         352.27
_chemical_name_common
;
6,8-Dimethyl-r-1-nitro-t-4-trinitromethyl-1,4-dihydronaphthalene
;
_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                101.61(3)
_cell_angle_beta                 112.01(3)
_cell_angle_gamma                112.23(3)
_cell_formula_units_Z            2
_cell_length_a                   9.423(2)
_cell_length_b                   9.830(2)
_cell_length_c                   10.039(2)
_cell_volume                     731.5(5)
_diffrn_ambient_temperature      120
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_exptl_absorpt_coefficient_mu    1.176
_exptl_crystal_density_diffrn    1.599
_refine_ls_number_reflns         1526
_refine_ls_R_factor_gt           0.041
_refine_ls_wR_factor_ref         0.108
_cod_data_source_file            Acta-Chem-Scand-1995-49-482-494-1.cif
_cod_data_source_block           1
_cod_original_cell_volume        731.5(3)
_cod_database_code               1557849
Photochemical Nitration by Tetranitromethane. Part XXIII. Adduct Formation in the Photochemical Reaction of 1,3-Dimethylnaphthalene. Steric Effects and the Regiochemistry of Trinitromethanide Ion Attack on the Radical Cation of 1,3-Dimethylnaphthalene
Eberson, Lennart; Hartshorn, Michael P.; Persson, Ola; Robinson, Ward T.; Timmerman-Vaughan, David J.; Acta Chemica Scandinavica 49 (1995) 482–494; doi:10.3891/acta.chem.scand.49-0482

data_1557850
_publ_section_title
;
 Photochemical Nitration by Tetranitromethane. Part XXIII. Adduct
 Formation in the Photochemical Reaction of 1,3-Dimethylnaphthalene.
 Steric Effects and the Regiochemistry of Trinitromethanide Ion Attack on
 the Radical Cation of 1,3-Dimethylnaphthalene
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              482
_journal_page_last               494
_journal_paper_doi               10.3891/acta.chem.scand.49-0482
_journal_volume                  49
_journal_year                    1995
_chemical_formula_sum            'C13 H12 N4 O8'
_chemical_formula_weight         352.27
_chemical_name_common
;
Nitro cycloadduct
;
_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                 104.63(3)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   7.594(2)
_cell_length_b                   23.672(5)
_cell_length_c                   8.179(2)
_cell_volume                     1422.6(6)
_diffrn_ambient_temperature      120
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_exptl_absorpt_coefficient_mu    1.209
_exptl_crystal_density_diffrn    1.645
_refine_ls_number_reflns         1410
_refine_ls_R_factor_gt           0.060
_refine_ls_wR_factor_ref         0.161
_cod_data_source_file            Acta-Chem-Scand-1995-49-482-494-2.cif
_cod_data_source_block           2
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1557850
Photochemical Nitration by Tetranitromethane. Part XXIII. Adduct Formation in the Photochemical Reaction of 1,3-Dimethylnaphthalene. Steric Effects and the Regiochemistry of Trinitromethanide Ion Attack on the Radical Cation of 1,3-Dimethylnaphthalene
Eberson, Lennart; Hartshorn, Michael P.; Persson, Ola; Robinson, Ward T.; Timmerman-Vaughan, David J.; Acta Chemica Scandinavica 49 (1995) 482–494; doi:10.3891/acta.chem.scand.49-0482

data_1557851
_publ_section_title
;
 Photochemical Nitration by Tetranitromethane. Part XXIII. Adduct
 Formation in the Photochemical Reaction of 1,3-Dimethylnaphthalene.
 Steric Effects and the Regiochemistry of Trinitromethanide Ion Attack on
 the Radical Cation of 1,3-Dimethylnaphthalene
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              482
_journal_page_last               494
_journal_paper_doi               10.3891/acta.chem.scand.49-0482
_journal_volume                  49
_journal_year                    1995
_chemical_formula_sum            'C13 H12 N4 O8'
_chemical_formula_weight         352.27
_chemical_name_common
;
6,8-Dimethyl-r-1-nitro-c-4-trinitromethyl-1,4-dihydronaphthalene
;
_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                 102.29(3)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   7.881(2)
_cell_length_b                   17.684(4)
_cell_length_c                   10.973(2)
_cell_volume                     1494.2(6)
_diffrn_ambient_temperature      130
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_exptl_absorpt_coefficient_mu    1.151
_exptl_crystal_density_diffrn    1.566
_refine_ls_number_reflns         1537
_refine_ls_R_factor_gt           0.059
_refine_ls_wR_factor_ref         0.171
_cod_data_source_file            Acta-Chem-Scand-1995-49-482-494-3.cif
_cod_data_source_block           3
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1557851
Exploring the Factors Affecting the Mechanical Properties of 2D Hybrid Organic-Inorganic Perovskites.
Tu, Qing; Spanopoulos, Ioannis; Vasileiadou, Eugenia Savvas; Li, Xiaotong; Kanatzidis, Mercouri G.; Shekhawat, Gajendra S.; Dravid, Vinayak P.; ACS applied materials & interfaces  (2020) –; doi:10.1021/acsami.0c02313

data_4517593
_publ_section_title
;
 Exploring the Factors Affecting the Mechanical Properties of 2D Hybrid
 Organic-Inorganic Perovskites.
;
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_paper_doi               10.1021/acsami.0c02313
_journal_year                    2020
_chemical_formula_sum            'C8 H24 Br4 N2 Pb'
_chemical_formula_weight         675.120
_chemical_name_systematic
;
bis(butylammonium) tetrabromoplumbate
;
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_Int_Tables_number      61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_audit_creation_date             2019-11-23
_audit_creation_method
'Olex2 1.2 (compiled 2016.11.30 svn.r3356 for OlexSys, GUI svn.r5269) '
_audit_update_record             2019-11-23
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   8.3343(3)
_cell_length_b                   8.2225(4)
_cell_length_c                   27.6171(15)
_cell_volume                     1892.57(15)
_refine_ls_R_factor_all          0.044
_cod_data_source_file            am0c02313_si_003.cif
_cod_data_source_block           g2_pbca_0p83_a
_cod_original_cell_volume        1892.6(2)
_cod_original_sg_symbol_Hall     -P_2ac_2ab
_cod_database_code               4517593
Substituent Effects on the Geometry of the Pyridine Ring in 1-Methyl-4-(4-R-phenyl)-2,6-diphenylpyridinium Perchlorates
Anulewicz, Romana; Bak, Tomasz; Cyranski, Michal; Krygowski, Tadeusz Marek; Pawlak, Dorota; Pniewska, Barbara; Rasala, Danuta; Gawinecki, Ryszard; Acta Chemica Scandinavica 49 (1995) 515–523; doi:10.3891/acta.chem.scand.49-0515

data_1557877
_publ_section_title
;
 Substituent Effects on the Geometry of the Pyridine Ring in
 1-Methyl-4-(4-R-phenyl)-2,6-diphenylpyridinium Perchlorates
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              515
_journal_page_last               523
_journal_paper_doi               10.3891/acta.chem.scand.49-0515
_journal_volume                  49
_journal_year                    1995
_chemical_formula_sum            'C24 H20 Cl N O4'
_chemical_formula_weight         421.86
_chemical_name_common
;
1-methy1-2,4,6-triphenylpyridinium perchlorate
;
_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                   15.289(3)
_cell_length_b                   15.602(4)
_cell_length_c                   17.960(3)
_cell_volume                     4284.2(16)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_exptl_absorpt_coefficient_mu    1.830
_exptl_crystal_density_diffrn    1.308
_exptl_crystal_F_000             1760
_refine_ls_number_parameters     309
_refine_ls_number_reflns         2915
_refine_ls_R_factor_all          0.0886
_refine_ls_R_factor_gt           0.0586
_refine_ls_wR_factor_gt          0.1565
_refine_ls_wR_factor_ref         0.1902
_cod_data_source_file            Acta-Chem-Scand-1995-49-515-523-1.cif
_cod_data_source_block           1
_cod_original_cell_volume        4284(12)
_cod_database_code               1557877