LMucko/crystallography-open-database huggingface dataset:
Photochemical Nitration by Tetranitromethane. XI. Isolation and X-Ray Structural Analysis of an Anomalous cis-1-Nitro/2-trinitromethyl Adduct from 1,4,5,8-Tetramethylnaphthalene
Eberson, Lennart; Calvert, Jane L.; Hartshorn, Michael P.; Robinson, Ward T.; Acta Chemica Scandinavica 47 (1993) 1025–1034; doi:10.3891/acta.chem.scand.47-1025

data_1559025
_publ_section_title
;
 Photochemical Nitration by Tetranitromethane. XI. Isolation and X-Ray
 Structural Analysis of an Anomalous cis-1-Nitro/2-trinitromethyl Adduct
 from 1,4,5,8-Tetramethylnaphthalene
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              1025
_journal_page_last               1034
_journal_paper_doi               10.3891/acta.chem.scand.47-1025
_journal_volume                  47
_journal_year                    1993
_chemical_formula_sum            'C15 H16 N4 O8'
_chemical_formula_weight         380.32
_chemical_name_common
;
1,4,5,8-tetramethyl-r-l-nitro-c-2-trinitromethyl-1,2-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                83.74(5)
_cell_angle_beta                 86.12(5)
_cell_angle_gamma                75.70(4)
_cell_formula_units_Z            2
_cell_length_a                   6.4040(3)
_cell_length_b                   9.553(5)
_cell_length_c                   14.08(1)
_cell_volume                     829.0(8)
_diffrn_ambient_temperature      183
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    0.126
_exptl_crystal_density_diffrn    1.523
_refine_ls_number_reflns         575
_refine_ls_R_factor_gt           0.037
_refine_ls_wR_factor_gt          0.085
_cod_data_source_file            Acta-Chem-Scand-1993-47-1025.cif
_cod_data_source_block           1
_cod_depositor_comments
;
Atomic coordinates y and z in the paper for N(3)
are identical to those of N(1), obviously in error :
N(1) N    .2283(3)   .0913(2)   .8280(1)   .026(1)
N(3) N    .2837(3)   .0913(2)   .8280(1)   .026(1)
;
_cod_original_cell_volume        829.1(8)
_cod_database_code               1559025
Rutile-Type Mn(1-x)Sb(1+x)O4 Phases, 0 <= x <= 1/3, Synthesized by the Sol-Gel Technique
Westin, Gunnar; Grins, Jekabs; Acta Chemica Scandinavica 47 (1993) 1053–1056; doi:10.3891/acta.chem.scand.47-1053

data_1559034
_publ_section_title
;
 Rutile-Type Mn(1-x)Sb(1+x)O4 Phases, 0 <= x <= 1/3, Synthesized by the
 Sol-Gel Technique
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              1053
_journal_page_last               1056
_journal_paper_doi               10.3891/acta.chem.scand.47-1053
_journal_volume                  47
_journal_year                    1993
_chemical_formula_sum            'Mn0.66 O4 Sb1.33'
_chemical_formula_weight         262.197
_chemical_name_common
;
Mn(1-x)Sb(1+x)O4 Phases, 0 <= x <= 1/3
;
_space_group_IT_number           136
_space_group_name_Hall           '-P 4n 2n'
_space_group_name_H-M_alt        'P 42/m n m'
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      136
_symmetry_space_group_name_Hall  '-P 4n 2n'
_symmetry_space_group_name_H-M   'P 42/m n m'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            1
_cell_length_a                   4.709(1)
_cell_length_b                   4.709(1)
_cell_length_c                   3.126(1)
_cell_volume                     69.32(3)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54056
_exptl_absorpt_coefficient_mu    126.396
_exptl_crystal_density_diffrn    6.300
_exptl_crystal_F_000             117
_pd_proc_ls_prof_R_factor        0.039
_pd_proc_ls_prof_wR_factor       0.051
_refine_ls_goodness_of_fit_ref   0.96
_refine_ls_number_parameters     3
_refine_ls_R_Fsqd_factor         0.049
_refine_ls_R_I_factor            0.080
_cod_data_source_file            Acta-Chem-Scand-1993-47-1053.cif
_cod_data_source_block           1
_cod_depositor_comments
;
Rietveld refinement using DBW3.3S
Thermal parameters are given negative in the paper
;
_cod_original_cell_volume        69.32(4)
_cod_original_formula_sum        'Mn0.66 Sb1.33 O4'
_cod_database_code               1559034
Studies on Potassium Thiocyanatoplatinates. II. Crystal Structure of Potassium Hexathiocyanatoplatinate(IV) Dihydrate, K2Pt(SCN)6.2H2O
Arpalahti, Jorma; Holsa, Jorma; Sillanpaa, Reijo; Acta Chemica Scandinavica 47 (1993) 1078–1082; doi:10.3891/acta.chem.scand.47-1078

data_1559035
_publ_section_title
;
 Studies on Potassium Thiocyanatoplatinates. II. Crystal Structure of
 Potassium Hexathiocyanatoplatinate(IV) Dihydrate, K2Pt(SCN)6.2H2O
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              1078
_journal_page_last               1082
_journal_paper_doi               10.3891/acta.chem.scand.47-1078
_journal_volume                  47
_journal_year                    1993
_chemical_formula_sum            'C6 H4 K2 N6 O2 Pt S6'
_chemical_formula_weight         657.78
_chemical_name_common
;
Potassium hexathiocyanatoplatinate(IV) dihydrate, K2Pt(SCN)6.2H2O
;
_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                 99.428(8)
_cell_angle_gamma                90.
_cell_formula_units_Z            2
_cell_length_a                   7.303(2)
_cell_length_b                   11.143(2)
_cell_length_c                   11.338(1)
_cell_volume                     910.2(3)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    8.92
_exptl_crystal_density_diffrn    2.400
_exptl_crystal_F_000             620
_refine_ls_goodness_of_fit_ref   1.37
_refine_ls_number_parameters     106
_refine_ls_number_reflns         2042
_refine_ls_R_factor_gt           0.025
_refine_ls_wR_factor_gt          0.033
_cod_data_source_file            Acta-Chem-Scand-1993-47-1078.cif
_cod_data_source_block           1
_cod_original_cell_volume        910.3(3)
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               1559035
Two Analogous Azamacrocyclic Compounds of Cobalt(III) and Rhodium(III) Containing Pendent Metal‒Carbon Bonds. Synthesis and Comparison by NMR and X-Ray Structure Determinations
Kofod, Pauli; Alcock, Nathaniel W.; Moore, Peter; Acta Chemica Scandinavica 47 (1993) 1083–1090; doi:10.3891/acta.chem.scand.47-1083

data_1559036
_publ_section_title
;
 Two Analogous Azamacrocyclic Compounds of Cobalt(III) and Rhodium(III)
 Containing Pendent Metal--Carbon Bonds. Synthesis and Comparison by NMR
 and X-Ray Structure Determinations
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              1083
_journal_page_last               1090
_journal_paper_doi               10.3891/acta.chem.scand.47-1083
_journal_volume                  47
_journal_year                    1993
_chemical_formula_sum            'C30 H34.5 Cl2 F6 N4 O0.25 P Rh'
_chemical_formula_weight         773.9
_chemical_name_common
;
[C29 H32 N4 Rh]+ [P F6]- [CH2 Cl2] (H2 O)
;
_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                81.95(3)
_cell_angle_beta                 70.84(4)
_cell_angle_gamma                77.69(4)
_cell_formula_units_Z            2
_cell_length_a                   10.197(5)
_cell_length_b                   11.360(5)
_cell_length_c                   14.046(6)
_cell_volume                     1497.3(12)
_diffrn_ambient_temperature      290
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    0.84
_exptl_crystal_density_diffrn    1.64
_refine_ls_goodness_of_fit_ref   1.47
_refine_ls_number_parameters     401
_refine_ls_number_reflns         4109
_refine_ls_R_factor_all          0.083
_refine_ls_R_factor_gt           0.065
_refine_ls_wR_factor_gt          0.083
_cod_data_source_file            Acta-Chem-Scand-1993-47-1083.cif
_cod_data_source_block           1
_cod_original_cell_volume        1555.8
_cod_database_code               1559036
Coordination Geometries in Bis(di-2-pyridylamine)copper(II) Complexes. Crystal Structures of [CuL2](PF6)2, [CuL2(NO3)2] and [CuL2(NCS)1.5(ClO4)0.5][CuL2(NCS)]2(ClO4)2 (L = Di-2-pyridylamine)
Sletten, Jorunn; Svardal, Kristin; Sorensen, Astrid; Acta Chemica Scandinavica 47 (1993) 1091–1099; doi:10.3891/acta.chem.scand.47-1091

data_1559037
_publ_section_title
;
 Coordination Geometries in Bis(di-2-pyridylamine)copper(II) Complexes.
 Crystal Structures of [CuL2](PF6)2, [CuL2(NO3)2] and
 [CuL2(NCS)1.5(ClO4)0.5][CuL2(NCS)]2(ClO4)2 (L = Di-2-pyridylamine)
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              1091
_journal_page_last               1099
_journal_paper_doi               10.3891/acta.chem.scand.47-1091
_journal_volume                  47
_journal_year                    1993
_chemical_formula_sum            'C20 H18 Cu F12 N6 P2'
_chemical_formula_weight         695.88
_chemical_name_common
;
[CuL2](PF6)2
;
_space_group_IT_number           70
_space_group_name_Hall           '-F 2uv 2vw'
_space_group_name_H-M_alt        'F d d d :2'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      70
_symmetry_space_group_name_Hall  '-F 2uv 2vw'
_symmetry_space_group_name_H-M   'F d d d :2'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            8
_cell_length_a                   9.418(2)
_cell_length_b                   13.472(3)
_cell_length_c                   40.834(5)
_cell_volume                     5181.0(17)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    1.073
_exptl_crystal_density_diffrn    1.784
_exptl_crystal_F_000             2776
_refine_ls_goodness_of_fit_ref   3.35
_refine_ls_number_parameters     96
_refine_ls_number_reflns         1110
_refine_ls_R_factor_gt           0.049
_refine_ls_wR_factor_gt          0.061
_cod_data_source_file            Acta-Chem-Scand-1993-47-1091-1.cif
_cod_data_source_block           1
_cod_depositor_comments
;

2022-11-07
Symmetry codes changed for the settings of Fddd group
apparently used by the authors. The original codes gave rise
to an absurd structure
                 miguel
;
_cod_original_sg_symbol_H-M      'F d d d'
_cod_database_code               1559037
Coordination Geometries in Bis(di-2-pyridylamine)copper(II) Complexes. Crystal Structures of [CuL2](PF6)2, [CuL2(NO3)2] and [CuL2(NCS)1.5(ClO4)0.5][CuL2(NCS)]2(ClO4)2 (L = Di-2-pyridylamine)
Sletten, Jorunn; Svardal, Kristin; Sorensen, Astrid; Acta Chemica Scandinavica 47 (1993) 1091–1099; doi:10.3891/acta.chem.scand.47-1091

data_1559038
_publ_section_title
;
 Coordination Geometries in Bis(di-2-pyridylamine)copper(II) Complexes.
 Crystal Structures of [CuL2](PF6)2, [CuL2(NO3)2] and
 [CuL2(NCS)1.5(ClO4)0.5][CuL2(NCS)]2(ClO4)2 (L = Di-2-pyridylamine)
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              1091
_journal_page_last               1099
_journal_paper_doi               10.3891/acta.chem.scand.47-1091
_journal_volume                  47
_journal_year                    1993
_chemical_formula_sum            'C20 H18 Cu N8 O6'
_chemical_formula_weight         529.96
_chemical_name_common
;
[CuL2(NO3)2]
;
_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                 94.18(1)
_cell_angle_gamma                90.
_cell_formula_units_Z            2
_cell_length_a                   8.413(2)
_cell_length_b                   17.096(2)
_cell_length_c                   7.603(1)
_cell_volume                     1090.6(3)
_diffrn_ambient_temperature      294
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    1.056
_exptl_crystal_density_diffrn    1.614
_exptl_crystal_F_000             542
_refine_ls_goodness_of_fit_ref   2.42
_refine_ls_number_parameters     197
_refine_ls_number_reflns         1631
_refine_ls_R_factor_gt           0.031
_refine_ls_wR_factor_gt          0.037
_cod_data_source_file            Acta-Chem-Scand-1993-47-1091-2.cif
_cod_data_source_block           2
_cod_original_cell_volume        1090.6(5)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1559038
Coordination Geometries in Bis(di-2-pyridylamine)copper(II) Complexes. Crystal Structures of [CuL2](PF6)2, [CuL2(NO3)2] and [CuL2(NCS)1.5(ClO4)0.5][CuL2(NCS)]2(ClO4)2 (L = Di-2-pyridylamine)
Sletten, Jorunn; Svardal, Kristin; Sorensen, Astrid; Acta Chemica Scandinavica 47 (1993) 1091–1099; doi:10.3891/acta.chem.scand.47-1091

data_1559039
_publ_section_title
;
 Coordination Geometries in Bis(di-2-pyridylamine)copper(II) Complexes.
 Crystal Structures of [CuL2](PF6)2, [CuL2(NO3)2] and
 [CuL2(NCS)1.5(ClO4)0.5][CuL2(NCS)]2(ClO4)2 (L = Di-2-pyridylamine)
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              1091
_journal_page_last               1099
_journal_paper_doi               10.3891/acta.chem.scand.47-1091
_journal_volume                  47
_journal_year                    1993
_chemical_formula_sum            'C63.5 H54 Cl2.5 Cu3 N21.5 O10 S3.5'
_chemical_formula_weight         1669.74
_chemical_name_common
;
[CuL2(NCS)1.5(ClO4)0.5][CuL2(NCS)]2(ClO4)2 (L = Di-2-pyridylamine)
;
_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                 93.81(1)
_cell_angle_gamma                90.
_cell_formula_units_Z            2
_cell_length_a                   12.758(1)
_cell_length_b                   14.459(2)
_cell_length_c                   19.397(3)
_cell_volume                     3570.2(8)
_diffrn_ambient_temperature      294
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    1.150
_exptl_crystal_density_diffrn    1.553
_exptl_crystal_F_000             1702
_refine_ls_goodness_of_fit_ref   3.23
_refine_ls_number_parameters     471
_refine_ls_number_reflns         4760
_refine_ls_R_factor_gt           0.060
_refine_ls_wR_factor_gt          0.059
_cod_data_source_file            Acta-Chem-Scand-1993-47-1091-3.cif
_cod_data_source_block           3
_cod_original_cell_volume        3570.2(1)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C63.5 H54 Cu3 Cl2.5 N21.5 O10 S3.5'
_cod_database_code               1559039
Hydrolytic Properties of the Triaqua[N,N',N''-trimethyl-1,1,1-tris(aminomethyl)ethane]chromium(III) Ion, [Cr(Me3-tame)(H2O)3]3+. Crystal Structure of [(Me3-tame)Cr(H3O2)3Cr(Me3-tame)](CF3SO3)3 with Three Short Hydrogen Bonds Connecting the Two Mononuclear Units
Andersen, Peter; Larsen, Sine; Pretzmann, Ulla; Acta Chemica Scandinavica 47 (1993) 1147–1153; doi:10.3891/acta.chem.scand.47-1147

data_1559066
_publ_section_title
;
 Hydrolytic Properties of the
 Triaqua[N,N',N''-trimethyl-1,1,1-tris(aminomethyl)ethane]chromium(III)
 Ion, [Cr(Me3-tame)(H2O)3]3+. Crystal Structure of
 [(Me3-tame)Cr(H3O2)3Cr(Me3-tame)](CF3SO3)3 with Three Short Hydrogen
 Bonds Connecting the Two Mononuclear Units
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              1147
_journal_page_last               1153
_journal_paper_doi               10.3891/acta.chem.scand.47-1147
_journal_volume                  47
_journal_year                    1993
_chemical_formula_sum            'C19 H51 Cr2 F9 N6 O15 S3'
_chemical_formula_weight         974.82
_chemical_name_common
;
[(Me3-tame)Cr(H3O2)3Cr(Me3-tame)](CF3SO3)3
;
_space_group_IT_number           155
_space_group_name_Hall           'R 3 2"'
_space_group_name_H-M_alt        'R 3 2 :H'
_symmetry_cell_setting           trigonal
_symmetry_Int_Tables_number      155
_symmetry_space_group_name_Hall  'R 3 2"'
_symmetry_space_group_name_H-M   'R 3 2 :H'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                120.
_cell_formula_units_Z            3
_cell_length_a                   9.031(2)
_cell_length_b                   9.031(2)
_cell_length_c                   41.079(8)
_cell_volume                     2901.5(11)
_diffrn_ambient_temperature      295
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    0.811
_exptl_crystal_density_diffrn    1.676
_refine_ls_goodness_of_fit_ref   0.972
_refine_ls_number_parameters     104
_refine_ls_number_reflns         4006
_refine_ls_R_factor_gt           0.036
_refine_ls_wR_factor_ref         0.10
_cod_data_source_file            Acta-Chem-Scand-1993-47-1147.cif
_cod_data_source_block           1
_cod_original_cell_volume        2901.5(16)
_cod_original_sg_symbol_H-M      'R 3 2'
_cod_database_code               1559066
Magnetism, Spectroscopy and Structure of Tri-mu-hydroxobis{[N,N',N''- trimethyl-1,1,1-tris(aminomethyl)ethane]chromium(III)} Chloride Tetrahydrate
Glerup, Jorgen; Larsen, Sine; Weihe, Hogni; Acta Chemica Scandinavica 47 (1993) 1154–1161; doi:10.3891/acta.chem.scand.47-1154

data_1559067
_publ_section_title
;
 Magnetism, Spectroscopy and Structure of Tri-mu-hydroxobis{[N,N',N''-
 trimethyl-1,1,1-tris(aminomethyl)ethane]chromium(III)} Chloride
 Tetrahydrate
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              1154
_journal_page_last               1161
_journal_paper_doi               10.3891/acta.chem.scand.47-1154
_journal_volume                  47
_journal_year                    1993
_chemical_formula_sum            'C16 H53 Cl3 Cr2 N6 O7'
_chemical_formula_weight         651.98
_chemical_name_common
;
Tri-mu-hydroxobis{[N,N',N''-trimethyl-1,1,1-
tris(aminomethyl)ethane]chromium(III)} Chloride Tetrahydrate
;
_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                 102.50(2)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   9.674(3)
_cell_length_b                   13.775(3)
_cell_length_c                   22.947(4)
_cell_volume                     2985.4(13)
_diffrn_ambient_temperature      110
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    1.0233
_exptl_crystal_density_diffrn    1.451
_refine_ls_goodness_of_fit_ref   1.33
_refine_ls_number_parameters     466
_refine_ls_number_reflns         10604
_refine_ls_R_factor_gt           0.034
_refine_ls_wR_factor_gt          0.047
_cod_data_source_file            Acta-Chem-Scand-1993-47-1154.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1559067
Syn versus Anti Conformation in Monodentately Coordinated Sulfonate Groups. Crystal Structure Determination and MMX Force-Field Calculations for trans-Di(4-methylbenzenesulfonato)bis(1,3-diaminopropane)copper(II), C20H34CuN4O6S2
Sundberg, Markku R.; Sillanpaa, Reijo; Acta Chemica Scandinavica 47 (1993) 1173–1178; doi:10.3891/acta.chem.scand.47-1173

data_1559068
_publ_section_title
;
 Syn versus Anti Conformation in Monodentately Coordinated Sulfonate
 Groups. Crystal Structure Determination and MMX Force-Field Calculations
 for trans-Di(4-methylbenzenesulfonato)bis(1,3-diaminopropane)copper(II),
 C20H34CuN4O6S2
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              1173
_journal_page_last               1178
_journal_paper_doi               10.3891/acta.chem.scand.47-1173
_journal_volume                  47
_journal_year                    1993
_chemical_formula_sum            'C20 H34 Cu N4 O6 S2'
_chemical_formula_weight         554.18
_chemical_name_common
;
trans-Di(4-methylbenzenesulfonato)bis(1,3-diaminopropane)copper(II)
;
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   25.282(2)
_cell_length_b                   11.318(2)
_cell_length_c                   8.765(2)
_cell_volume                     2508.0(8)
_diffrn_ambient_temperature      291
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    1.072
_exptl_crystal_density_diffrn    1.467
_refine_ls_number_parameters     194
_refine_ls_number_reflns         1411
_refine_ls_R_factor_gt           0.050
_refine_ls_wR_factor_gt          0.048
_cod_data_source_file            Acta-Chem-Scand-1993-47-1173.cif
_cod_data_source_block           1
_cod_database_code               1559068