LMucko/crystallography-open-database huggingface dataset:
Resolution, Absolute Stereochemistry and Enantiospecificity of 4-(4-Bromophenyl)-2-methyl-1,2,3,4-tetrahydroisoquinoline. The Crystal and Molecular Structures of the Racemic and 4R-Enantiomeric Hydrochloride Salt Forms
Mondeshka, Diana; Stensland, Birgitta; Angelova, Ivanka; Ivanov, Chavdar B.; Atanasova, Ralitza; Acta Chemica Scandinavica 48 (1994) 689–698; doi:10.3891/acta.chem.scand.48-0689

data_1558514
_publ_section_title
;
 Resolution, Absolute Stereochemistry and Enantiospecificity of
 4-(4-Bromophenyl)-2-methyl-1,2,3,4-tetrahydroisoquinoline. The Crystal
 and Molecular Structures of the Racemic and 4R-Enantiomeric Hydrochloride
 Salt Forms
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              689
_journal_page_last               698
_journal_paper_doi               10.3891/acta.chem.scand.48-0689
_journal_volume                  48
_journal_year                    1994
_chemical_formula_moiety         'C16 H16 Br N, H Cl'
_chemical_formula_sum            'C16 H17 Br Cl N'
_chemical_formula_weight         338.669
_chemical_name_common
;
Hydroxychloride of 4-(4-Bromophenyl)-2-methyl-1,2,3,4-tetrahydroisoquinoline
(4RS)-4
;
_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                 104.33(2)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   10.754(3)
_cell_length_b                   11.271(2)
_cell_length_c                   12.459(3)
_cell_volume                     1463.1(6)
_diffrn_ambient_temperature      291
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_exptl_absorpt_coefficient_mu    5.78
_exptl_crystal_density_diffrn    1.537
_refine_ls_number_parameters     240
_refine_ls_number_reflns         1921
_refine_ls_R_factor_gt           0.030
_refine_ls_wR_factor_gt          0.039
_cod_data_source_file            Acta-Chem-Scand-1994-48-689-1.cif
_cod_data_source_block           1
_cod_original_cell_volume        1463.2(6)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1558514
Resolution, Absolute Stereochemistry and Enantiospecificity of 4-(4-Bromophenyl)-2-methyl-1,2,3,4-tetrahydroisoquinoline. The Crystal and Molecular Structures of the Racemic and 4R-Enantiomeric Hydrochloride Salt Forms
Mondeshka, Diana; Stensland, Birgitta; Angelova, Ivanka; Ivanov, Chavdar B.; Atanasova, Ralitza; Acta Chemica Scandinavica 48 (1994) 689–698; doi:10.3891/acta.chem.scand.48-0689

data_1558515
_publ_section_title
;
 Resolution, Absolute Stereochemistry and Enantiospecificity of
 4-(4-Bromophenyl)-2-methyl-1,2,3,4-tetrahydroisoquinoline. The Crystal
 and Molecular Structures of the Racemic and 4R-Enantiomeric Hydrochloride
 Salt Forms
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              689
_journal_page_last               698
_journal_paper_doi               10.3891/acta.chem.scand.48-0689
_journal_volume                  48
_journal_year                    1994
_chemical_formula_moiety         'C17 H16 Br N, H Cl'
_chemical_formula_sum            'C16 H17 Br Cl N'
_chemical_formula_weight         338.669
_chemical_name_common
;
Hydroxychloride of 4-(4-Bromophenyl)-2-methyl-1,2,3,4-tetrahydroisoquinoline
(4R)-4
;
_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                   10.988(2)
_cell_length_b                   11.566(1)
_cell_length_c                   11.892(2)
_cell_volume                     1511.3(4)
_diffrn_ambient_temperature      291
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_exptl_absorpt_coefficient_mu    5.60
_exptl_crystal_density_diffrn    1.488
_refine_ls_number_parameters     177
_refine_ls_number_reflns         1043
_refine_ls_R_factor_gt           0.035
_refine_ls_wR_factor_gt          0.047
_cod_data_source_file            Acta-Chem-Scand-1994-48-689-2.cif
_cod_data_source_block           2
_cod_database_code               1558515
Pyridine-Type Complexes of Transition-Metal Halides. VIII. Preparation, Characterization and Single-Crystal Structure of Difluorotetrakis(3,5-dimethylpyridine)cobalt(II).n Hydrate [n = 2.6(3)]
Kenessey, G.; Lashgari, K.; Machula, G.; Liptay, G.; Acta Chemica Scandinavica 48 (1994) 705–710; doi:10.3891/acta.chem.scand.48-0705

data_1558516
_publ_section_title
;
 Pyridine-Type Complexes of Transition-Metal Halides. VIII. Preparation,
 Characterization and Single-Crystal Structure of
 Difluorotetrakis(3,5-dimethylpyridine)cobalt(II).n Hydrate [n = 2.6(3)]
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              705
_journal_page_last               710
_journal_paper_doi               10.3891/acta.chem.scand.48-0705
_journal_volume                  48
_journal_year                    1994
_chemical_formula_sum            'C28 H41.2 Co F2 N4 O2.6'
_chemical_formula_weight         572.09
_chemical_name_common
;
Difluorotetrakis(3,5-dimethylpyridine)cobalt(II).n Hydrate [n = 2.6(3)]
;
_space_group_IT_number           124
_space_group_name_Hall           '-P 4 2c'
_space_group_name_H-M_alt        'P 4/m c c'
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      124
_symmetry_space_group_name_Hall  '-P 4 2c'
_symmetry_space_group_name_H-M   'P 4/m c c'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            2
_cell_length_a                   9.352(2)
_cell_length_b                   9.352(2)
_cell_length_c                   17.264(4)
_cell_volume                     1509.9(6)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    0.608
_exptl_crystal_density_diffrn    1.26
_refine_ls_number_parameters     60
_refine_ls_number_reflns         527
_refine_ls_R_factor_gt           0.041
_refine_ls_wR_factor_gt          0.047
_refine_ls_wR_factor_ref         0.056
_cod_data_source_file            Acta-Chem-Scand-1994-48-705.cif
_cod_data_source_block           1
_cod_original_cell_volume        1509.8(6)
_cod_database_code               1558516
Synthesis and Crystal Structure of Na3V(SO4)3. Spectroscopic Characterization of Na3V(SO4)3 and NaV(SO4)2
Boghosian, Soghomon; Fehrmann, Rasmus; Nielsen, Kurt; Acta Chemica Scandinavica 48 (1994) 724–731; doi:10.3891/acta.chem.scand.48-0724

data_1558517
_publ_section_title
;
 Synthesis and Crystal Structure of Na3V(SO4)3. Spectroscopic
 Characterization of Na3V(SO4)3 and NaV(SO4)2
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              724
_journal_page_last               731
_journal_paper_doi               10.3891/acta.chem.scand.48-0724
_journal_volume                  48
_journal_year                    1994
_chemical_formula_sum            'Na3 O12 S3 V'
_chemical_formula_weight         408.095
_chemical_name_common
;
Na3V(SO4)3
;
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_symmetry_cell_setting           trigonal
_symmetry_Int_Tables_number      148
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                120.
_cell_formula_units_Z            6
_cell_length_a                   13.439(1)
_cell_length_b                   13.439(1)
_cell_length_c                   9.091(1)
_cell_volume                     1421.9(2)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    1.846
_exptl_crystal_density_diffrn    2.860
_refine_ls_number_parameters     59
_refine_ls_number_reflns         1954
_refine_ls_R_factor_gt           0.0274
_refine_ls_wR_factor_gt          0.0399
_cod_data_source_file            Acta-Chem-Scand-1994-48-724.cif
_cod_data_source_block           1
_cod_original_cell_volume        1421.9(3)
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               1558517
Copper(II) Complexes of 2-Amino-2-hydroxymethyl-1,3-propanediol. Part 5. Synthesis, Structure and Thermal Behavior of cis-[2-Amino-2-hydroxymethyl-1,3-propanediol-O,O,N][2-amino-2-hydroxymethyl -1,3-propanediolato-O,N]aquacopper(II) Halide Monohydrate [Cu(C4H10NO3)(C4H11NO3)(H2O)]X.H2O, where X = F-, Cl-, Br-, I-
Kotila, Sirpa; Acta Chemica Scandinavica 48 (1994) 742–752; doi:10.3891/acta.chem.scand.48-0742

data_1558518
_publ_section_title
;
 Copper(II) Complexes of 2-Amino-2-hydroxymethyl-1,3-propanediol. Part 5.
 Synthesis, Structure and Thermal Behavior of
 cis-[2-Amino-2-hydroxymethyl-1,3-propanediol-O,O,N][2-amino-2-hydroxymethyl
 -1,3-propanediolato-O,N]aquacopper(II) Halide Monohydrate
 [Cu(C4H10NO3)(C4H11NO3)(H2O)]X.H2O, where X = F-, Cl-, Br-, I-
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              742
_journal_page_last               752
_journal_paper_doi               10.3891/acta.chem.scand.48-0742
_journal_volume                  48
_journal_year                    1994
_chemical_formula_sum            'C8 H25 Cl Cu N2 O8'
_chemical_formula_weight         376.29
_chemical_name_common
;
[Cu(trisH-1)(tris)(H20)]Cl.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                88.22(1)
_cell_angle_beta                 83.67(2)
_cell_angle_gamma                90.30(2)
_cell_formula_units_Z            4
_cell_length_a                   6.482(2)
_cell_length_b                   11.805(1)
_cell_length_c                   19.767(3)
_cell_volume                     1502.6(5)
_diffrn_ambient_temperature      294
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    1.670
_exptl_crystal_density_diffrn    1.66
_exptl_crystal_F_000             788
_refine_ls_goodness_of_fit_ref   1.469
_refine_ls_number_parameters     361
_refine_ls_number_reflns         6084
_refine_ls_R_factor_gt           0.035
_refine_ls_wR_factor_gt          0.043
_cod_data_source_file            Acta-Chem-Scand-1994-48-742-1.cif
_cod_data_source_block           1
_cod_original_cell_volume        1502.6(6)
_cod_database_code               1558518
Copper(II) Complexes of 2-Amino-2-hydroxymethyl-1,3-propanediol. Part 5. Synthesis, Structure and Thermal Behavior of cis-[2-Amino-2-hydroxymethyl-1,3-propanediol-O,O,N][2-amino-2-hydroxymethyl -1,3-propanediolato-O,N]aquacopper(II) Halide Monohydrate [Cu(C4H10NO3)(C4H11NO3)(H2O)]X.H2O, where X = F-, Cl-, Br-, I-
Kotila, Sirpa; Acta Chemica Scandinavica 48 (1994) 742–752; doi:10.3891/acta.chem.scand.48-0742

data_1558519
_publ_section_title
;
 Copper(II) Complexes of 2-Amino-2-hydroxymethyl-1,3-propanediol. Part 5.
 Synthesis, Structure and Thermal Behavior of
 cis-[2-Amino-2-hydroxymethyl-1,3-propanediol-O,O,N][2-amino-2-hydroxymethyl
 -1,3-propanediolato-O,N]aquacopper(II) Halide Monohydrate
 [Cu(C4H10NO3)(C4H11NO3)(H2O)]X.H2O, where X = F-, Cl-, Br-, I-
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              742
_journal_page_last               752
_journal_paper_doi               10.3891/acta.chem.scand.48-0742
_journal_volume                  48
_journal_year                    1994
_chemical_formula_sum            'C8 H25 Br Cu N2 O8'
_chemical_formula_weight         420.74
_chemical_name_common
;
[Cu(trisH-1)(tris)(H2O)]Br.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                88.09(1)
_cell_angle_beta                 83.43(1)
_cell_angle_gamma                89.72(1)
_cell_formula_units_Z            4
_cell_length_a                   6.574(1)
_cell_length_b                   11.929(2)
_cell_length_c                   19.792(2)
_cell_volume                     1541.1(4)
_diffrn_ambient_temperature      294
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    4.023
_exptl_crystal_density_diffrn    1.81
_exptl_crystal_F_000             860
_refine_ls_goodness_of_fit_ref   1.638
_refine_ls_number_parameters     361
_refine_ls_number_reflns         5519
_refine_ls_R_factor_gt           0.039
_refine_ls_wR_factor_gt          0.039
_cod_data_source_file            Acta-Chem-Scand-1994-48-742-2.cif
_cod_data_source_block           1
_cod_original_formula_sum        'C8 H25 Cu Br N2 O8'
_cod_database_code               1558519
Copper(II) Complexes of 2-Amino-2-hydroxymethyl-1,3-propanediol. Part 5. Synthesis, Structure and Thermal Behavior of cis-[2-Amino-2-hydroxymethyl-1,3-propanediol-O,O,N][2-amino-2-hydroxymethyl -1,3-propanediolato-O,N]aquacopper(II) Halide Monohydrate [Cu(C4H10NO3)(C4H11NO3)(H2O)]X.H2O, where X = F-, Cl-, Br-, I-
Kotila, Sirpa; Acta Chemica Scandinavica 48 (1994) 742–752; doi:10.3891/acta.chem.scand.48-0742

data_1558520
_publ_section_title
;
 Copper(II) Complexes of 2-Amino-2-hydroxymethyl-1,3-propanediol. Part 5.
 Synthesis, Structure and Thermal Behavior of
 cis-[2-Amino-2-hydroxymethyl-1,3-propanediol-O,O,N][2-amino-2-hydroxymethyl
 -1,3-propanediolato-O,N]aquacopper(II) Halide Monohydrate
 [Cu(C4H10NO3)(C4H11NO3)(H2O)]X.H2O, where X = F-, Cl-, Br-, I-
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              742
_journal_page_last               752
_journal_paper_doi               10.3891/acta.chem.scand.48-0742
_journal_volume                  48
_journal_year                    1994
_chemical_formula_sum            'C8 H25 Cu I N2 O8'
_chemical_formula_weight         467.74
_chemical_name_common
;
[Cu(trisH-1)(tris)(H2O)]I.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                63.02(2)
_cell_angle_beta                 100.09(2)
_cell_angle_gamma                100.92(1)
_cell_formula_units_Z            2
_cell_length_a                   6.677(1)
_cell_length_b                   11.582(1)
_cell_length_c                   11.838(3)
_cell_volume                     796.9(3)
_diffrn_ambient_temperature      294
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    3.323
_exptl_crystal_density_diffrn    1.95
_exptl_crystal_F_000             466
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_number_parameters     197
_refine_ls_number_reflns         3735
_refine_ls_R_factor_gt           0.030
_refine_ls_wR_factor_gt          0.032
_cod_data_source_file            Acta-Chem-Scand-1994-48-742-3.cif
_cod_data_source_block           3
_cod_database_code               1558520
N-ACETYL-OCTACYCLOHEPTATHIOIMIDE, C2H3NOS7
A. Vegas; M. Martinez-Ripoli; S. Garcia-Blanco; Crystal Structure Communications 7 (1978) 215–218; doi:

data_1558538
_publ_section_title
;
 N-ACETYL-OCTACYCLOHEPTATHIOIMIDE, C2H3NOS7
;
_journal_name_full               'Crystal Structure Communications'
_journal_page_first              215
_journal_page_last               218
_journal_volume                  7
_journal_year                    1978
_chemical_formula_sum            'C2 H3 N O S7'
_chemical_formula_weight         281.506
_chemical_name_common
;
N-ACETYL-OCTACYCLOHEPTATHIOIMIDE, C2H3NOS7
;
_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                   14.661(3)
_cell_length_b                   8.8474(10)
_cell_length_c                   7.6749(9)
_cell_volume                     995.5(3)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_exptl_absorpt_coefficient_mu    2.15
_exptl_crystal_density_diffrn    1.78
_exptl_crystal_F_000             568
_refine_ls_number_reflns         2002
_refine_ls_R_factor_gt           0.096
_refine_ls_wR_factor_gt          0.116
_cod_data_source_file            Cryst-Struct-Comm-1978-7-215.cif
_cod_data_source_block           1
_cod_database_code               1558538
Crystal Structure and Thermal Properties of Cobalt Hydrogenselenite Dihydrate, Co(HSeO3)2.2H2O
Koskenlinna, Markus; Kansikas, Jarno; Leskela, Tuula; Acta Chemica Scandinavica 48 (1994) 783–787; doi:10.3891/acta.chem.scand.48-0783

data_1558548
_publ_section_title
;
 Crystal Structure and Thermal Properties of Cobalt Hydrogenselenite
 Dihydrate, Co(HSeO3)2.2H2O
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              783
_journal_page_last               787
_journal_paper_doi               10.3891/acta.chem.scand.48-0783
_journal_volume                  48
_journal_year                    1994
_chemical_formula_sum            'Co H6 O8 Se2'
_chemical_formula_weight         350.9
_chemical_name_common
;
Cobalt Hydrogenselenite Dihydrate, Co(HSeO3)2.2H2O
;
_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                 113.17(3)
_cell_angle_gamma                90.
_cell_formula_units_Z            2
_cell_length_a                   7.117(1)
_cell_length_b                   6.872(1)
_cell_length_c                   8.018(2)
_cell_volume                     360.51(14)
_diffrn_ambient_temperature      298
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    12.479
_exptl_crystal_density_diffrn    3.232
_exptl_crystal_F_000             330
_refine_ls_goodness_of_fit_ref   1.02
_refine_ls_number_parameters     53
_refine_ls_number_reflns         790
_refine_ls_R_factor_all          0.066
_refine_ls_R_factor_gt           0.065
_refine_ls_wR_factor_gt          0.0895
_refine_ls_wR_factor_ref         0.0923
_cod_data_source_file            Acta-Chem-Scand-1994-48-783.cif
_cod_data_source_block           1
_cod_original_cell_volume        360.52(14)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1558548
Single-Crystal Neutron Diffraction Study of Diammonium Hexaaquacopper Disulfate at 15 and 293 K. Investigation of Anharmonic Thermal Motion
Iversen, Bo Brummerstedt; Larsen, Finn Krebs; Reynolds, Philip A.; Figgis, Brian N.; Acta Chemica Scandinavica 48 (1994) 800–809; doi:10.3891/acta.chem.scand.48-0800

data_1558549
_publ_section_title
;
 Single-Crystal Neutron Diffraction Study of Diammonium Hexaaquacopper
 Disulfate at 15 and 293 K. Investigation of Anharmonic Thermal Motion
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              800
_journal_page_last               809
_journal_paper_doi               10.3891/acta.chem.scand.48-0800
_journal_volume                  48
_journal_year                    1994
_chemical_formula_moiety         'Cu D12 O6, 2(O4 S), 2(D4 N)'
_chemical_formula_sum            'Cu D20 N2 O14 S2'
_chemical_formula_weight         419.96
_chemical_name_common
;
Diammonium Hexaaquacopper Disulfate (ND4)2Cu(SO4)2.6D2O
;
_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                 107.17(3)
_cell_angle_gamma                90.
_cell_formula_units_Z            2
_cell_length_a                   9.386(3)
_cell_length_b                   12.647(7)
_cell_length_c                   6.055(2)
_cell_volume                     686.7(5)
_diffrn_ambient_temperature      15
_diffrn_radiation_probe          neutron
_diffrn_radiation_wavelength     1.013
_exptl_absorpt_coefficient_mu    0.039
_exptl_crystal_density_diffrn    2.031
_refine_ls_goodness_of_fit_ref   1.00
_refine_ls_number_parameters     179
_refine_ls_number_reflns         1457
_refine_ls_R_factor_gt           0.018
_refine_ls_wR_factor_gt          0.024
_cod_data_source_file            Acta-Chem-Scand-1994-48-800-1.cif
_cod_data_source_block           1
_cod_depositor_comments
;
Deuteration 88%
;
_cod_original_cell_volume        686.8(5)
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_original_formula_sum        'D20 Cu N2 O14 S2'
_cod_database_code               1558549