LMucko/crystallography-open-database huggingface dataset:
Potent cyclometallated Pd(II) antitumor complexes bearing α-amino acids: synthesis, structural characterization, DNA/BSA binding, cytotoxicity and molecular dynamics simulation.
Abedanzadeh, Sedigheh; Karami, Kazem; Rahimi, Mostafa; Edalati, Masoud; Abedanzadeh, Mozhgan; Tamaddon, Ali Mohammad; Jahromi, Maryam Dehdashti; Amirghofran, Zahra; Lipkowski, Janusz; Lyczko, Krzysztof; Dalton transactions (Cambridge, England : 2003) 49 (2020) 14891–14907; doi:10.1039/d0dt02304c

data_7705543
_publ_section_title
;
 Potent cyclometallated Pd(II) antitumor complexes bearing \a-amino acids:
 synthesis, structural characterization, DNA/BSA binding, cytotoxicity and
 molecular dynamics simulation.
;
_journal_issue                   42
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14891
_journal_page_last               14907
_journal_paper_doi               10.1039/d0dt02304c
_journal_volume                  49
_journal_year                    2020
_chemical_formula_sum            'C39 H40 N2 O5 P Pd'
_chemical_formula_weight         754.100
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             16-07-18
_audit_creation_method
'Created with Diamond (www.crystalimpact.com)'
_audit_update_record
;
2016-08-30 deposited with the CCDC.	2020-09-25 downloaded from the CCDC.
;
_cell_angle_alpha                90.59(1)
_cell_angle_beta                 92.17(1)
_cell_angle_gamma                91.24(1)
_cell_formula_units_Z            4
_cell_length_a                   12.007(2)
_cell_length_b                   12.226(1)
_cell_length_c                   23.179(2)
_cell_volume                     3399.2(7)
_refine_ls_R_factor_all          0.121
_cod_data_source_file            d0dt02304c2.cif
_cod_data_source_block           xabs2
_cod_depositor_comments          'Adding full bibliography for 7705543.cif.'
_cod_original_sg_symbol_Hall     -P_1
_cod_database_code               7705543
Synthesis and Crystallography of 1,2,3,4,6,7-Hexachloronaphthalene and 1,2,3,5,6,7-Hexachloronaphthalene
Jakobsson, Eva; Eriksson, Lars; Bergman, Ake; Acta Chemica Scandinavica 46 (1992) 527–532; doi:10.3891/acta.chem.scand.46-0527

data_1559222
_publ_section_title
;
 Synthesis and Crystallography of 1,2,3,4,6,7-Hexachloronaphthalene and
 1,2,3,5,6,7-Hexachloronaphthalene
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              527
_journal_page_last               532
_journal_paper_doi               10.3891/acta.chem.scand.46-0527
_journal_volume                  46
_journal_year                    1992
_chemical_formula_sum            'C10 H2 Cl6'
_chemical_formula_weight         334.82
_chemical_name_common
;
1,2,3,4,6,7-Hexachloronaphthalene
;
_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                 97.8(1)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   14.71(2)
_cell_length_b                   3.828(4)
_cell_length_c                   20.45(3)
_cell_volume                     1141(3)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_exptl_absorpt_coefficient_mu    10.98
_exptl_crystal_density_diffrn    1.949
_exptl_crystal_F_000             656
_refine_ls_number_parameters     95
_refine_ls_number_reflns         486
_refine_ls_R_factor_gt           0.062
_refine_ls_wR_factor_gt          0.061
_cod_data_source_file            Acta-Chem-Scand-1992-46-527-1.cif
_cod_data_source_block           1
_cod_original_cell_volume        1143(3)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1559222
Synthesis and Crystallography of 1,2,3,4,6,7-Hexachloronaphthalene and 1,2,3,5,6,7-Hexachloronaphthalene
Jakobsson, Eva; Eriksson, Lars; Bergman, Ake; Acta Chemica Scandinavica 46 (1992) 527–532; doi:10.3891/acta.chem.scand.46-0527

data_1559223
_publ_section_title
;
 Synthesis and Crystallography of 1,2,3,4,6,7-Hexachloronaphthalene and
 1,2,3,5,6,7-Hexachloronaphthalene
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              527
_journal_page_last               532
_journal_paper_doi               10.3891/acta.chem.scand.46-0527
_journal_volume                  46
_journal_year                    1992
_chemical_formula_sum            'C10 H2 Cl6'
_chemical_formula_weight         334.82
_chemical_name_common
;
1,2,3,5,6,7-Hexachloronaphthalene
;
_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                 102.40(4)
_cell_angle_gamma                90.
_cell_formula_units_Z            2
_cell_length_a                   9.381(4)
_cell_length_b                   3.807(2)
_cell_length_c                   16.168(8)
_cell_volume                     563.9(5)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_exptl_absorpt_coefficient_mu    13.18
_exptl_crystal_F_000             328
_refine_ls_number_parameters     48
_refine_ls_number_reflns         382
_refine_ls_R_factor_gt           0.059
_refine_ls_wR_factor_gt          0.050
_cod_data_source_file            Acta-Chem-Scand-1992-46-527-2.cif
_cod_data_source_block           2
_cod_depositor_comments
;
z coordinate of H1 changed (guessed) from  0.540(9) to  0.340(9)
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1559223
Crystal and Molecular Structure of 2,3-Dichloro-4,5-dimethoxy-1-(2,3,4-trichloro-6-methoxyphenoxy)benzene: a Derivative of the Oxidative Coupling Product of 4,5,6-Trichloroguaiacol
Arnoldsson, K. C.; Eriksson, L.; Acta Chemica Scandinavica 46 (1992) 593–595; doi:10.3891/acta.chem.scand.46-0593

data_1559224
_publ_section_title
;
 Crystal and Molecular Structure of
 2,3-Dichloro-4,5-dimethoxy-1-(2,3,4-trichloro-6-methoxyphenoxy)benzene: a
 Derivative of the Oxidative Coupling Product of 4,5,6-Trichloroguaiacol
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              593
_journal_page_last               595
_journal_paper_doi               10.3891/acta.chem.scand.46-0593
_journal_volume                  46
_journal_year                    1992
_chemical_formula_sum            'C15 H11 Cl5 O4'
_chemical_formula_weight         432.51
_chemical_name_common
;
2,3-Dichloro-4,5-dimethoxy-1-(2,3,4-trichloro-6-methoxyphenoxy)benzene
;
_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                 99.91(3)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   8.811(4)
_cell_length_b                   8.410(4)
_cell_length_c                   24.67(1)
_cell_volume                     1800.8(14)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    0.747
_exptl_crystal_density_diffrn    1.595
_exptl_crystal_F_000             872
_refine_ls_goodness_of_fit_ref   1.89
_refine_ls_number_parameters     122
_refine_ls_number_reflns         738
_refine_ls_R_factor_gt           0.041
_refine_ls_wR_factor_gt          0.037
_cod_data_source_file            Acta-Chem-Scand-1992-46-593.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1559224
Intermolecular Effects on the Geometry of [PtCl4]2-. X-Ray Diffraction Studies of Aqueous H2PtCl4 and Crystalline (NH4)2PtCl4
Bengtsson, Lars A.; Oskarsson, Ake; Acta Chemica Scandinavica 46 (1992) 707–711; doi:10.3891/acta.chem.scand.46-0707

data_1559225
_publ_section_title
;
 Intermolecular Effects on the Geometry of [PtCl4]2-. X-Ray Diffraction
 Studies of Aqueous H2PtCl4 and Crystalline (NH4)2PtCl4
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              707
_journal_page_last               711
_journal_paper_doi               10.3891/acta.chem.scand.46-0707
_journal_volume                  46
_journal_year                    1992
_chemical_formula_moiety         'Cl4 Pt, 2(H4 N)'
_chemical_formula_sum            'Cl4 H8 N2 Pt'
_chemical_formula_weight         372.98
_chemical_name_common
;
(NH4)2PtCl4
;
_space_group_IT_number           123
_space_group_name_Hall           '-P 4 2'
_space_group_name_H-M_alt        'P 4/m m m'
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      123
_symmetry_space_group_name_Hall  '-P 4 2'
_symmetry_space_group_name_H-M   'P 4/m m m'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            1
_cell_length_a                   7.1525(9)
_cell_length_b                   7.1525(9)
_cell_length_c                   4.2979(5)
_cell_volume                     219.87(5)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    17.26
_exptl_crystal_density_diffrn    2.817
_exptl_crystal_F_000             168
_refine_ls_number_reflns         750
_refine_ls_R_factor_gt           0.0275
_refine_ls_wR_factor_gt          0.0368
_cod_data_source_file            Acta-Chem-Scand-1992-46-707.cif
_cod_data_source_block           1
_cod_original_cell_volume        219.88(5)
_cod_original_formula_sum        'H8 Cl4 N2 Pt'
_cod_database_code               1559225
The Absolute and Relative Configuration of the Molluscicides Ethuliacoumarin A and Isoethuliacoumarin A
Larsen, I. Kjoller; Lemmich, E.; Thiilborg, S. T.; Nielsen, H. M.; Piedade, Fatima M.; Kady, M. M.; Christensen, S. Brogger; Acta Chemica Scandinavica 46 (1992) 750–756; doi:10.3891/acta.chem.scand.46-0750

data_1559226
_publ_section_title
;
 The Absolute and Relative Configuration of the Molluscicides
 Ethuliacoumarin A and Isoethuliacoumarin A
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              750
_journal_page_last               756
_journal_paper_doi               10.3891/acta.chem.scand.46-0750
_journal_volume                  46
_journal_year                    1992
_chemical_formula_sum            'C20 H22 O5'
_chemical_formula_weight         342.34
_chemical_name_common
;
Ethuliacoumarin A
;
_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                   6.9685(8)
_cell_length_b                   20.755(1)
_cell_length_c                   11.9252(9)
_cell_volume                     1724.8(3)
_diffrn_ambient_temperature      105
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_exptl_absorpt_coefficient_mu    0.73
_exptl_crystal_density_diffrn    1.319
_exptl_crystal_F_000             728
_refine_ls_number_reflns         3127
_refine_ls_R_factor_gt           0.049
_refine_ls_wR_factor_gt          0.073
_cod_data_source_file            Acta-Chem-Scand-1992-46-750-1.cif
_cod_data_source_block           1
_cod_original_cell_volume        1724.8(2)
_cod_database_code               1559226
The Absolute and Relative Configuration of the Molluscicides Ethuliacoumarin A and Isoethuliacoumarin A
Larsen, I. Kjoller; Lemmich, E.; Thiilborg, S. T.; Nielsen, H. M.; Piedade, Fatima M.; Kady, M. M.; Christensen, S. Brogger; Acta Chemica Scandinavica 46 (1992) 750–756; doi:10.3891/acta.chem.scand.46-0750

data_1559227
_publ_section_title
;
 The Absolute and Relative Configuration of the Molluscicides
 Ethuliacoumarin A and Isoethuliacoumarin A
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              750
_journal_page_last               756
_journal_paper_doi               10.3891/acta.chem.scand.46-0750
_journal_volume                  46
_journal_year                    1992
_chemical_formula_sum            'C25 H30 O6'
_chemical_formula_weight         426.44
_chemical_name_common
;
Isoethuliacoumarin A
;
_space_group_IT_number           18
_space_group_name_Hall           'P 2 2ab'
_space_group_name_H-M_alt        'P 21 21 2'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      18
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_space_group_name_H-M   'P 21 21 2'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   12.1733(5)
_cell_length_b                   13.4935(9)
_cell_length_c                   14.5012(9)
_cell_volume                     2382.0(2)
_diffrn_ambient_temperature      105
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_exptl_absorpt_coefficient_mu    0.65
_exptl_crystal_density_diffrn    1.189
_exptl_crystal_F_000             912
_refine_ls_number_reflns         2577
_refine_ls_R_factor_gt           0.050
_refine_ls_wR_factor_gt          0.073
_cod_data_source_file            Acta-Chem-Scand-1992-46-750-2.cif
_cod_data_source_block           2
_cod_database_code               1559227
Tobacco Chemistry. 74. Four New Epoxycembranoids from Tobacco
Vogt, Carmen; Berg, Jan-Eric; Wahlberg, Inger; Acta Chemica Scandinavica 46 (1992) 789–795; doi:10.3891/acta.chem.scand.46-0789

data_1559230
_publ_section_title
;
 Tobacco Chemistry. 74. Four New Epoxycembranoids from Tobacco
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              789
_journal_page_last               795
_journal_paper_doi               10.3891/acta.chem.scand.46-0789
_journal_volume                  46
_journal_year                    1992
_chemical_formula_sum            'C20 H32 O3'
_chemical_formula_weight         320.47
_chemical_name_common
;
(1S,2E,4S,6R,7E,10R,11R)-10,11-epoxy-2,7,12(20)-cembratriene-4,6-diol
;
_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                 92.49(1)
_cell_angle_gamma                90.
_cell_formula_units_Z            2
_cell_length_a                   9.5589(13)
_cell_length_b                   9.8191(12)
_cell_length_c                   10.5891(15)
_cell_volume                     993.0(2)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    0.065
_exptl_crystal_density_diffrn    1.07
_exptl_crystal_F_000             352
_refine_ls_number_parameters     226
_refine_ls_number_reflns         1365
_refine_ls_R_factor_gt           0.058
_refine_ls_wR_factor_gt          0.080
_refine_ls_wR_factor_ref         0.085
_cod_data_source_file            Acta-Chem-Scand-1992-46-789.cif
_cod_data_source_block           1
_cod_original_cell_volume        992.95(20)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               1559230
The Conformation of cis-3,7-Bis(hydroxymethyl)-3,7-dimethyl-1,5,9-trioxacyclododecane
Dale, Johannes; Fredriksen, Siw B.; Romming, Christian; Acta Chemica Scandinavica 46 (1992) 799–801; doi:10.3891/acta.chem.scand.46-0799

data_1559231
_publ_section_title
;
 The Conformation of
 cis-3,7-Bis(hydroxymethyl)-3,7-dimethyl-1,5,9-trioxacyclododecane
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              799
_journal_page_last               801
_journal_paper_doi               10.3891/acta.chem.scand.46-0799
_journal_volume                  46
_journal_year                    1992
_chemical_formula_sum            'C13 H26 O5'
_chemical_formula_weight         262.35
_chemical_name_common
;
cis-3,7-Bis(hydroxymethyl)-3,7-dimethyl-1,5,9-trioxacyclododecane
;
_space_group_IT_number           26
_space_group_name_Hall           'P 2c -2'
_space_group_name_H-M_alt        'P m c 21'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      26
_symmetry_space_group_name_Hall  'P 2c -2'
_symmetry_space_group_name_H-M   'P m c 21'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   17.674(6)
_cell_length_b                   9.765(3)
_cell_length_c                   8.117(2)
_cell_volume                     1400.9(7)
_diffrn_ambient_temperature      143
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    0.089
_exptl_crystal_density_diffrn    1.244
_exptl_crystal_F_000             576
_refine_ls_goodness_of_fit_ref   1.54
_refine_ls_number_parameters     248
_refine_ls_number_reflns         1112
_refine_ls_R_factor_gt           0.055
_refine_ls_wR_factor_gt          0.041
_cod_data_source_file            Acta-Chem-Scand-1992-46-799.cif
_cod_data_source_block           1
_cod_original_cell_volume        1400.8(8)
_cod_database_code               1559231
A Werner-Type Alkyl Cobalt(III) Compound: Formation of a Carbon‒Cobalt Bond Demonstrated by 13C, 59Co NMR and X-Ray Structure Determinations
Kofod, Pauli; Larsen, Erik; Larsen, Sine; Petersen, Carsten H.; Springborg, Johan; Wang, Dong-Ni; Acta Chemica Scandinavica 46 (1992) 841–853; doi:10.3891/acta.chem.scand.46-0841

data_1559232
_publ_section_title
;
 A Werner-Type Alkyl Cobalt(III) Compound: Formation of a Carbon--Cobalt
 Bond Demonstrated by 13C, 59Co NMR and X-Ray Structure Determinations
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              841
_journal_page_last               853
_journal_paper_doi               10.3891/acta.chem.scand.46-0841
_journal_volume                  46
_journal_year                    1992
_chemical_formula_sum            'C11 H29 Cl3 Co N5 O12 S'
_chemical_formula_weight         620.74
_chemical_name_common
;
[Co(tacn)(aeaps)](ClO4)3
;
_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                   28.094(4)
_cell_length_b                   10.580(3)
_cell_length_c                   14.620(1)
_cell_volume                     4345.6(14)
_diffrn_ambient_temperature      110
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    1.321
_exptl_crystal_density_diffrn    1.898
_exptl_crystal_F_000             2560
_refine_ls_goodness_of_fit_ref   1.6
_refine_ls_number_parameters     385
_refine_ls_number_reflns         3590
_refine_ls_R_factor_gt           0.042
_refine_ls_wR_factor_gt          0.059
_cod_data_source_file            Acta-Chem-Scand-1992-46-841-1.cif
_cod_data_source_block           1
_cod_original_formula_sum        'C11 H29 Co Cl3 N5 O12 S'
_cod_database_code               1559232
A Werner-Type Alkyl Cobalt(III) Compound: Formation of a Carbon‒Cobalt Bond Demonstrated by 13C, 59Co NMR and X-Ray Structure Determinations
Kofod, Pauli; Larsen, Erik; Larsen, Sine; Petersen, Carsten H.; Springborg, Johan; Wang, Dong-Ni; Acta Chemica Scandinavica 46 (1992) 841–853; doi:10.3891/acta.chem.scand.46-0841

data_1559233
_publ_section_title
;
 A Werner-Type Alkyl Cobalt(III) Compound: Formation of a Carbon--Cobalt
 Bond Demonstrated by 13C, 59Co NMR and X-Ray Structure Determinations
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              841
_journal_page_last               853
_journal_paper_doi               10.3891/acta.chem.scand.46-0841
_journal_volume                  46
_journal_year                    1992
_chemical_formula_sum            'C11 H28 Cl2 Co N5 O8 S'
_chemical_formula_weight         520.27
_chemical_name_common
;
[Co(tacn)(C-aeaps)](ClO4)2
;
_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                   18.169(5)
_cell_length_b                   15.824(4)
_cell_length_c                   13.888(4)
_cell_volume                     3992.9(19)
_diffrn_ambient_temperature      110
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    1.276
_exptl_crystal_density_diffrn    1.734
_exptl_crystal_F_000             2168
_refine_ls_goodness_of_fit_ref   2.1
_refine_ls_number_parameters     259
_refine_ls_number_reflns         1400
_refine_ls_R_factor_gt           0.074
_refine_ls_wR_factor_gt          0.096
_cod_data_source_file            Acta-Chem-Scand-1992-46-841-2.cif
_cod_data_source_block           2
_cod_original_formula_sum        'C11 H28 Co Cl2 N5 O8 S'
_cod_database_code               1559233