LMucko/crystallography-open-database huggingface dataset:
The selective and sensitive detection of formaldehyde by ZIF-90-LWvia aza-Cope rearrangement
Mengwen, Li; Ao, Shen; Yueqi, Liang; Hao, Zhen; Xiaohui, Hao; Xueliang, Liu; Xinchao, Sun; Yunxu, Yang; Analytical Methods 12 (2020) 3748–3755; doi:10.1039/D0AY00493F

data_1558414
_publ_section_title
;
 The selective and sensitive detection of formaldehyde by ZIF-90-LWvia
 aza-Cope rearrangement
;
_journal_issue                   29
_journal_name_full               'Analytical Methods'
_journal_page_first              3748
_journal_page_last               3755
_journal_paper_doi               10.1039/D0AY00493F
_journal_volume                  12
_journal_year                    2020
_chemical_formula_sum            'C48 H36 N24 O12 Zn6'
_chemical_formula_weight         1533.350
_chemical_name_common
;
ZIF-90
;
_space_group_IT_number           217
_space_group_name_Hall           'I -4 2 3'
_space_group_name_H-M_alt        'I -4 3 m'
_symmetry_Int_Tables_number      217
_symmetry_space_group_name_Hall  'I -4 2 3'
_symmetry_space_group_name_H-M   'I -4 3 m'
_audit_creation_date             2020-02-20
_audit_creation_method           SHELXL-97
_audit_update_record             2020-02-20
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_formula_units_Z            2
_cell_length_a                   17.2715(4)
_cell_length_b                   17.2715(4)
_cell_length_c                   17.2715(4)
_cell_volume                     5152.2(2)
_refine_ls_R_factor_all          0.146
_cod_data_source_file            d0ay00493f2.cif
_cod_data_source_block           ZIF90(SOD)
_cod_depositor_comments
;Adding full bibliography for 1558414.cif.

 Adding full bibliography for 1558414.cif.
;
_cod_original_sg_symbol_Hall     I_-4_2_3
_cod_database_code               1558414
Cyclisation of Tryptophans. III. The Crystal Structure of a Product Derived from Trifluoroacetylation of Nb-Methoxycarbonyl-L-Tryptophan Methyl Ester in Pyridine
Anthoni, Uffe; Christophersen, Carsten; Obel, Andreas; Nielsen, Per Halfdan; Acta Chemica Scandinavica 48 (1994) 334–339; doi:10.3891/acta.chem.scand.48-0334

data_1558428
_publ_section_title
;
 Cyclisation of Tryptophans. III. The Crystal Structure of a Product
 Derived from Trifluoroacetylation of Nb-Methoxycarbonyl-L-Tryptophan
 Methyl Ester in Pyridine
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              334
_journal_page_last               339
_journal_paper_doi               10.3891/acta.chem.scand.48-0334
_journal_volume                  48
_journal_year                    1994
_chemical_formula_sum            'C23 H19 F6 N3 O6'
_chemical_formula_weight         547.41
_chemical_name_common
;
(2S,3aR,8aS)-dimethyl 3a-(N-trifluoroacetyl-1,4-dihydro-4-pyridyl)-8-
trifluoroacetyl-1,2,3,3a,8,8a-hexahydropyrrolo[2,3-b]indole-1,
2-dicarboxylate
;
_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                   8.964(2)
_cell_length_b                   14.404(2)
_cell_length_c                   17.673(5)
_cell_volume                     2281.9(9)
_diffrn_ambient_temperature      122
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_exptl_absorpt_coefficient_mu    1.299
_exptl_crystal_density_diffrn    1.593
_exptl_crystal_F_000             1120
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_number_parameters     346
_refine_ls_number_reflns         4700
_refine_ls_R_factor_all          0.0335
_refine_ls_R_factor_gt           0.0332
_refine_ls_wR_factor_gt          0.0897
_refine_ls_wR_factor_ref         0.0900
_cod_data_source_file            Acta-Chem-Scand-1994-48-334.cif
_cod_data_source_block           1
_cod_original_cell_volume        2282.0(8)
_cod_database_code               1558428
Photochemical Nitration by Tetranitromethane. XV. Formation of Adducts and their Secondary Products in the Photochemical Reaction between Benzene and Tetranitromethane
Eberson, Lennart; Calvert, Jane L.; Hartshorn, Michael P.; Robinson, Ward T.; Acta Chemica Scandinavica 48 (1994) 347–355; doi:10.3891/acta.chem.scand.48-0347

data_1558438
_publ_section_title
;
 Photochemical Nitration by Tetranitromethane. XV. Formation of Adducts
 and their Secondary Products in the Photochemical Reaction between
 Benzene and Tetranitromethane
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              347
_journal_page_last               355
_journal_paper_doi               10.3891/acta.chem.scand.48-0347
_journal_volume                  48
_journal_year                    1994
_chemical_formula_sum            'C9 H7 N3 O3'
_chemical_formula_weight         205.18
_chemical_name_common
;
5-Methyl-3-(4-nitrophenyl)-1,2,4-oxadiazole
;
_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                76.47(1)
_cell_angle_beta                 72.38(1)
_cell_angle_gamma                69.28(2)
_cell_formula_units_Z            2
_cell_length_a                   7.083(3)
_cell_length_b                   7.336(2)
_cell_length_c                   10.107(3)
_cell_volume                     463.4(3)
_diffrn_ambient_temperature      183
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    0.114
_exptl_crystal_density_diffrn    1.469
_refine_ls_number_reflns         1393
_refine_ls_R_factor_gt           0.037
_refine_ls_wR_factor_ref         0.098
_cod_data_source_file            Acta-Chem-Scand-1994-48-347.cif
_cod_data_source_block           1
_cod_original_cell_volume        463.7(3)
_cod_database_code               1558438
The First Example of a Discrete Thiocyanatocuprate(I) Anion. Crystal Structure of Bis[6-amino-1,3-dimethyl-5-(2'-ethyl)phenylazonium Uracil] Tris(thiocyanato-S)-cuprate(I)
Kivekas, Raikko; Ruiz, Jose; Colacio, Enrique; Acta Chemica Scandinavica 48 (1994) 382–387; doi:10.3891/acta.chem.scand.48-0382

data_1558439
_publ_section_title
;
 The First Example of a Discrete Thiocyanatocuprate(I) Anion. Crystal
 Structure of Bis[6-amino-1,3-dimethyl-5-(2'-ethyl)phenylazonium Uracil]
 Tris(thiocyanato-S)-cuprate(I)
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              382
_journal_page_last               387
_journal_paper_doi               10.3891/acta.chem.scand.48-0382
_journal_volume                  48
_journal_year                    1994
_chemical_formula_moiety         '2(C14 N5 O2), C3 Cu N3 S3'
_chemical_formula_sum            'C31 H36 Cu N13 O4 S3'
_chemical_formula_weight         814.44
_chemical_name_common
;
Bis[6-amino-1,3-dimethyl-5-(2'-ethyl)phenylazonium Uracil] 
Tris(thiocyanato-S)-cuprate(I)
;
_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                 97.11(4)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   7.740(3)
_cell_length_b                   40.09(3)
_cell_length_c                   11.950(7)
_cell_volume                     3680(4)
_diffrn_ambient_temperature      296
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    0.81
_exptl_crystal_density_diffrn    1.470
_refine_ls_goodness_of_fit_ref   3.62
_refine_ls_number_parameters     152
_refine_ls_number_reflns         1335
_refine_ls_R_factor_gt           0.125
_refine_ls_wR_factor_gt          0.108
_cod_data_source_file            Acta-Chem-Scand-1994-48-382.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               1558439
Synthesis and Crystal Structure of 1-Ethoxyferrocenylmethyl-3-ferrocenylmethylene-1-cyclohexene, C30H32OFe2
Bozak, Richard E.; Hicks, Ronald J.; Husebye, Steinar; Maartmann-Moe, Knut; Rennels, Roger; Acta Chemica Scandinavica 48 (1994) 404–407; doi:10.3891/acta.chem.scand.48-0404

data_1558440
_publ_section_title
;
 Synthesis and Crystal Structure of
 1-Ethoxyferrocenylmethyl-3-ferrocenylmethylene-1-cyclohexene, C30H32OFe2
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              404
_journal_page_last               407
_journal_paper_doi               10.3891/acta.chem.scand.48-0404
_journal_volume                  48
_journal_year                    1994
_chemical_formula_sum            'C30 H32 Fe2 O'
_chemical_formula_weight         520.26
_chemical_name_common
;
1-Ethoxyferrocenylmethyl-3-ferrocenylmethylene-1-cyclohexene
;
_space_group_IT_number           7
_space_group_name_Hall           'P -2ya'
_space_group_name_H-M_alt        'P 1 a 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      7
_symmetry_space_group_name_Hall  'P -2ya'
_symmetry_space_group_name_H-M   'P 1 a 1'
_cell_angle_alpha                90.
_cell_angle_beta                 92.50(1)
_cell_angle_gamma                90.
_cell_formula_units_Z            2
_cell_length_a                   11.597(2)
_cell_length_b                   7.436(1)
_cell_length_c                   13.689(2)
_cell_volume                     1179.4(3)
_diffrn_ambient_temperature      95
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    1.2499
_exptl_crystal_density_diffrn    1.465
_refine_ls_goodness_of_fit_ref   1.900
_refine_ls_number_reflns         2666
_refine_ls_R_factor_gt           0.032
_refine_ls_wR_factor_gt          0.035
_cod_data_source_file            Acta-Chem-Scand-1994-48-404.cif
_cod_data_source_block           1
_cod_original_cell_volume        1179.4
_cod_original_sg_symbol_H-M      'P a'
_cod_database_code               1558440
A Sulfur-Stabilized Enol
Koskimies, Jorma; Uggla, Rolf; Sundberg, Markku R.; Acta Chemica Scandinavica 48 (1994) 417–422; doi:10.3891/acta.chem.scand.48-0417

data_1558441
_publ_section_title
;
 A Sulfur-Stabilized Enol
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              417
_journal_page_last               422
_journal_paper_doi               10.3891/acta.chem.scand.48-0417
_journal_volume                  48
_journal_year                    1994
_chemical_formula_sum            'C11 H16 O3 S'
_chemical_formula_weight         228.31
_chemical_name_common
;
cis-3-hydroxy-4a,5,6,7,8,8a-hexahydro-
4H-thiochromene-2-carboxylic acid methyl ester
;
_space_group_IT_number           29
_space_group_name_Hall           'P 2c -2ac'
_space_group_name_H-M_alt        'P c a 21'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      29
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   11.942(9)
_cell_length_b                   5.399(1)
_cell_length_c                   17.503(6)
_cell_volume                     1128.5(10)
_diffrn_ambient_temperature      290
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    0.259
_exptl_crystal_density_diffrn    1.344
_refine_ls_goodness_of_fit_ref   2.53
_refine_ls_number_reflns         807
_refine_ls_R_factor_gt           0.052
_refine_ls_wR_factor_gt          0.061
_cod_data_source_file            Acta-Chem-Scand-1994-48-417.cif
_cod_data_source_block           1
_cod_database_code               1558441
Pyridine-Type Complexes of Transition-Metal Halides. V. Preparation, Thermal Properties, Infrared Spectra and Crystal Structure of Dibromo-bis(2-bromopyridine)cobalt(II)
Hiltunen, L.; Niinisto, L.; Kenessey, G.; Keseru, G. M.; Liptay, G.; Acta Chemica Scandinavica 48 (1994) 456–460; doi:10.3891/acta.chem.scand.48-0456

data_1558442
_publ_section_title
;
 Pyridine-Type Complexes of Transition-Metal Halides. V. Preparation,
 Thermal Properties, Infrared Spectra and Crystal Structure of
 Dibromo-bis(2-bromopyridine)cobalt(II)
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              456
_journal_page_last               460
_journal_paper_doi               10.3891/acta.chem.scand.48-0456
_journal_volume                  48
_journal_year                    1994
_chemical_formula_sum            'C10 H8 Br4 Co N2'
_chemical_formula_weight         534.8
_chemical_name_common
;
Dibromo-bis(2-bromopyridine)cobalt(II)
;
_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                84.63(1)
_cell_angle_beta                 78.26(2)
_cell_angle_gamma                69.69(2)
_cell_formula_units_Z            2
_cell_length_a                   8.024(2)
_cell_length_b                   8.696(2)
_cell_length_c                   11.353(2)
_cell_volume                     727.2(3)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    12.05
_exptl_crystal_density_diffrn    2.434
_refine_ls_number_parameters     73
_refine_ls_number_reflns         1514
_refine_ls_R_factor_gt           0.0532
_refine_ls_wR_factor_gt          0.0402
_cod_data_source_file            Acta-Chem-Scand-1994-48-456.cif
_cod_data_source_block           1
_cod_database_code               1558442
The Dihydrogenmonothiophosphate and Trihydrogendisulfanediphosphonate Anions. Crystal Structures of KH2SPO3 and [Co(en)2Cl2]H3S2P2O6
Janickis, Vitalijus; Maroy, Kjartan; Acta Chemica Scandinavica 48 (1994) 461–464; doi:10.3891/acta.chem.scand.48-0461

data_1558443
_publ_section_title
;
 The Dihydrogenmonothiophosphate and Trihydrogendisulfanediphosphonate
 Anions. Crystal Structures of KH2SPO3 and [Co(en)2Cl2]H3S2P2O6
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              461
_journal_page_last               464
_journal_paper_doi               10.3891/acta.chem.scand.48-0461
_journal_volume                  48
_journal_year                    1994
_chemical_formula_moiety         'H2 O3 P S, K'
_chemical_formula_sum            'H2 K O3 P S'
_chemical_formula_weight         152.2
_chemical_name_common
;
KH2SPO3
;
_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                 109.13(1)
_cell_angle_gamma                90.
_cell_formula_units_Z            2
_cell_length_a                   6.549(1)
_cell_length_b                   6.317(1)
_cell_length_c                   5.894(1)
_cell_volume                     230.37(7)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    1.79
_exptl_crystal_density_diffrn    2.194
_exptl_crystal_F_000             152
_refine_ls_goodness_of_fit_ref   1.22
_refine_ls_number_parameters     37
_refine_ls_number_reflns         476
_refine_ls_R_factor_gt           0.015
_refine_ls_wR_factor_gt          0.019
_cod_data_source_file            Acta-Chem-Scand-1994-48-461-1.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'C m'
_cod_database_code               1558443
The Dihydrogenmonothiophosphate and Trihydrogendisulfanediphosphonate Anions. Crystal Structures of KH2SPO3 and [Co(en)2Cl2]H3S2P2O6
Janickis, Vitalijus; Maroy, Kjartan; Acta Chemica Scandinavica 48 (1994) 461–464; doi:10.3891/acta.chem.scand.48-0461

data_1558444
_publ_section_title
;
 The Dihydrogenmonothiophosphate and Trihydrogendisulfanediphosphonate
 Anions. Crystal Structures of KH2SPO3 and [Co(en)2Cl2]H3S2P2O6
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              461
_journal_page_last               464
_journal_paper_doi               10.3891/acta.chem.scand.48-0461
_journal_volume                  48
_journal_year                    1994
_chemical_formula_sum            'C4 H19 Cl2 Co N4 O6 P2 S2'
_chemical_formula_weight         475.1
_chemical_name_common
;
[Co(en)2Cl2]H3S2P2O6
;
_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                   8.238(1)
_cell_length_b                   10.295(1)
_cell_length_c                   19.383(2)
_cell_volume                     1643.9(3)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    18.4
_exptl_crystal_density_diffrn    1.920
_exptl_crystal_F_000             968
_refine_ls_goodness_of_fit_ref   1.26
_refine_ls_number_parameters     202
_refine_ls_number_reflns         1871
_refine_ls_R_factor_gt           0.043
_refine_ls_wR_factor_gt          0.038
_cod_data_source_file            Acta-Chem-Scand-1994-48-461-2.cif
_cod_data_source_block           2
_cod_original_cell_volume        1643.8(4)
_cod_database_code               1558444
The Dihydrogentrisulfanediphosphonate Ion. Preparation and Crystal Structures of BaH2S3P2O6.C2H5OH and [Co(en)2Cl(H2O)]H2S3P2O6.H2O
Janickis, Vitalijus; Maroy, Kjartan; Acta Chemica Scandinavica 48 (1994) 465–470; doi:10.3891/acta.chem.scand.48-0465

data_1558445
_publ_section_title
;
 The Dihydrogentrisulfanediphosphonate Ion. Preparation and Crystal
 Structures of BaH2S3P2O6.C2H5OH and [Co(en)2Cl(H2O)]H2S3P2O6.H2O
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              465
_journal_page_last               470
_journal_paper_doi               10.3891/acta.chem.scand.48-0465
_journal_volume                  48
_journal_year                    1994
_chemical_formula_sum            'C2 H8 Ba O7 P2 S3'
_chemical_formula_weight         439.6
_chemical_name_common
;
BaH2S3P2O6.C2H5OH
;
_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                97.17(1)
_cell_angle_beta                 102.42(1)
_cell_angle_gamma                104.40(1)
_cell_formula_units_Z            2
_cell_length_a                   5.809(1)
_cell_length_b                   9.085(1)
_cell_length_c                   12.168(1)
_cell_volume                     596.54(14)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    4.11
_exptl_crystal_density_diffrn    2.477
_exptl_crystal_F_000             420
_refine_ls_goodness_of_fit_ref   1.530
_refine_ls_number_parameters     148
_refine_ls_number_reflns         2992
_refine_ls_R_factor_gt           0.036
_refine_ls_wR_factor_gt          0.041
_cod_data_source_file            Acta-Chem-Scand-1994-48-465-1.cif
_cod_data_source_block           1
_cod_depositor_comments
;
H7 atomic coordinates very probably in error
;
_cod_database_code               1558445
The Dihydrogentrisulfanediphosphonate Ion. Preparation and Crystal Structures of BaH2S3P2O6.C2H5OH and [Co(en)2Cl(H2O)]H2S3P2O6.H2O
Janickis, Vitalijus; Maroy, Kjartan; Acta Chemica Scandinavica 48 (1994) 465–470; doi:10.3891/acta.chem.scand.48-0465

data_1558446
_publ_section_title
;
 The Dihydrogentrisulfanediphosphonate Ion. Preparation and Crystal
 Structures of BaH2S3P2O6.C2H5OH and [Co(en)2Cl(H2O)]H2S3P2O6.H2O
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              465
_journal_page_last               470
_journal_paper_doi               10.3891/acta.chem.scand.48-0465
_journal_volume                  48
_journal_year                    1994
_chemical_formula_sum            'C4 H22 Cl Co N4 O8 P2 S3'
_chemical_formula_weight         506.8
_chemical_name_common
;
[Co(en)2Cl(H2O)]H2S3P2O6.H2O
;
_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                87.68(1)
_cell_angle_beta                 84.04(1)
_cell_angle_gamma                69.33(1)
_cell_formula_units_Z            2
_cell_length_a                   7.328(1)
_cell_length_b                   9.892(1)
_cell_length_c                   13.613(1)
_cell_volume                     918.27(18)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    1.62
_exptl_crystal_density_diffrn    1.833
_exptl_crystal_F_000             520
_refine_ls_goodness_of_fit_ref   1.201
_refine_ls_number_parameters     228
_refine_ls_number_reflns         3791
_refine_ls_R_factor_gt           0.047
_refine_ls_wR_factor_gt          0.046
_cod_data_source_file            Acta-Chem-Scand-1994-48-465-2.cif
_cod_data_source_block           2
_cod_original_formula_sum        'C4 H22 Co Cl N4 O8 P2 S3'
_cod_database_code               1558446