LMucko/crystallography-open-database huggingface dataset:
Synthesis of Ammonium Trichloromonoammineplatinate(II) Improved through Control of Temperature
Oksanen, Anneli; Leskela, Markku; Acta Chemica Scandinavica 48 (1994) 485–489; doi:10.3891/acta.chem.scand.48-0485

data_1558457
_publ_section_title
;
 Synthesis of Ammonium Trichloromonoammineplatinate(II) Improved through
 Control of Temperature
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              485
_journal_page_last               489
_journal_paper_doi               10.3891/acta.chem.scand.48-0485
_journal_volume                  48
_journal_year                    1994
_chemical_formula_sum            'Cl3 H9 N2 O Pt'
_chemical_formula_weight         354.527
_chemical_name_common
;
Ammonium Trichloromonoammineplatinate(II)
NH4[PtCl3NH3].H2O
;
_space_group_IT_number           36
_space_group_name_Hall           'C 2c -2'
_space_group_name_H-M_alt        'C m c 21'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      36
_symmetry_space_group_name_Hall  'C 2c -2'
_symmetry_space_group_name_H-M   'C m c 21'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   4.6925(9)
_cell_length_b                   21.583(5)
_cell_length_c                   8.148(1)
_cell_volume                     825.2(3)
_diffrn_ambient_temperature      298
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    18.8
_exptl_crystal_density_diffrn    2.86
_exptl_crystal_F_000             640
_refine_ls_goodness_of_fit_ref   2.525
_refine_ls_number_parameters     33
_refine_ls_number_reflns         641
_refine_ls_R_factor_gt           0.035
_refine_ls_wR_factor_gt          0.036
_cod_data_source_file            Acta-Chem-Scand-1994-48-485.cif
_cod_data_source_block           1
_cod_original_formula_sum        'H9 Cl3 N2 O Pt'
_cod_database_code               1558457
X-Ray Structure of a Saturated Methylene-bridged Isoindolo[1,2-b][1,3]benzoxazine
Argay, Gyula; Sillanpaa, Reijo; Stajer, Geza; Bernath, Gabor; Acta Chemica Scandinavica 48 (1994) 530–532; doi:10.3891/acta.chem.scand.48-0530

data_1558458
_publ_section_title
;
 X-Ray Structure of a Saturated Methylene-bridged
 Isoindolo[1,2-b][1,3]benzoxazine
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              530
_journal_page_last               532
_journal_paper_doi               10.3891/acta.chem.scand.48-0530
_journal_volume                  48
_journal_year                    1994
_chemical_formula_sum            'C23 H29 N O2'
_chemical_formula_weight         351.49
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      33
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   17.229(2)
_cell_length_b                   6.410(2)
_cell_length_c                   17.161(4)
_cell_volume                     1895.2(8)
_diffrn_ambient_temperature      296
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    0.072
_exptl_crystal_density_diffrn    1.232
_refine_ls_number_parameters     234
_refine_ls_number_reflns         1013
_refine_ls_R_factor_gt           0.038
_refine_ls_wR_factor_gt          0.041
_cod_data_source_file            Acta-Chem-Scand-1994-48-530.cif
_cod_data_source_block           1
_cod_database_code               1558458
Crystal Structure of Potassium Pentavanadate K3V5O14
Evans, Jr., Howard T.; Brusewitz, Ann Marie; Acta Chemica Scandinavica 48 (1994) 533–536; doi:10.3891/acta.chem.scand.48-0533

data_1558459
_publ_section_title
;
 Crystal Structure of Potassium Pentavanadate K3V5O14
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              533
_journal_page_last               536
_journal_paper_doi               10.3891/acta.chem.scand.48-0533
_journal_volume                  48
_journal_year                    1994
_chemical_formula_sum            'K3 O14 V5'
_chemical_formula_weight         596.06
_chemical_name_common
;
Potassium Pentavanadate K3V5O14
;
_space_group_IT_number           157
_space_group_name_Hall           'P 3 -2'
_space_group_name_H-M_alt        'P 3 1 m'
_symmetry_cell_setting           trigonal
_symmetry_Int_Tables_number      157
_symmetry_space_group_name_Hall  'P 3 -2'
_symmetry_space_group_name_H-M   'P 3 1 m'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                120.
_cell_formula_units_Z            1
_cell_length_a                   8.6899(6)
_cell_length_b                   8.6899(6)
_cell_length_c                   5.0028(6)
_cell_volume                     327.17(5)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    4.26
_refine_ls_goodness_of_fit_ref   1.67
_refine_ls_number_reflns         359
_refine_ls_R_factor_gt           0.056
_refine_ls_wR_factor_gt          0.067
_cod_data_source_file            Acta-Chem-Scand-1994-48-533.cif
_cod_data_source_block           1
_cod_database_code               1558459
Formation of Dinuclear (1,4,7-Triazacyclononane)chromium(III) Complexes with Three Hydroxo or One Acetamidato and Two Hydroxo Bridges from the Aquahydroxo Monomers in Acetonitrile
Andersen, Peter; Matsui, Hayato; Nielsen, Karen M.; Nygaard, Anne S.; Acta Chemica Scandinavica 48 (1994) 542–547; doi:10.3891/acta.chem.scand.48-0542

data_1558468
_publ_section_title
;
 Formation of Dinuclear (1,4,7-Triazacyclononane)chromium(III) Complexes
 with Three Hydroxo or One Acetamidato and Two Hydroxo Bridges from the
 Aquahydroxo Monomers in Acetonitrile
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              542
_journal_page_last               547
_journal_paper_doi               10.3891/acta.chem.scand.48-0542
_journal_volume                  48
_journal_year                    1994
_chemical_formula_sum            'C14 H42 Cr2 I3 N7 O6'
_chemical_formula_weight         889.25
_chemical_name_common
;
[(tacn)Cr(mu-OH)2(mu-CH3CONH)Cr-(tacn)]I3.3H2O
;
_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                   9.972(2)
_cell_length_b                   13.731(4)
_cell_length_c                   21.577(6)
_cell_volume                     2954.4(13)
_diffrn_ambient_temperature      122
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    3.908
_exptl_crystal_density_diffrn    1.999
_refine_ls_goodness_of_fit_ref   1.135
_refine_ls_number_parameters     305
_refine_ls_number_reflns         4618
_refine_ls_R_factor_gt           0.04
_refine_ls_wR_factor_ref         0.14
_cod_data_source_file            Acta-Chem-Scand-1994-48-542.cif
_cod_data_source_block           1
_cod_depositor_comments
;
Cell parameters at 295 K
a = 10.044(4)
b = 13.728(6)
c = 21.708(3)
V = 2993(2)
;
_cod_database_code               1558468
Crystal Structure of 2,3,3',4,5'-Pentachlorobiphenyl (PCB 108)
Mannila, Erkki; Rissanen, Kari; Acta Chemica Scandinavica 48 (1994) 600–602; doi:10.3891/acta.chem.scand.48-0600

data_1558469
_publ_section_title
;
 Crystal Structure of 2,3,3',4,5'-Pentachlorobiphenyl (PCB 108)
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              600
_journal_page_last               602
_journal_paper_doi               10.3891/acta.chem.scand.48-0600
_journal_volume                  48
_journal_year                    1994
_chemical_formula_sum            'C12 H5 Cl5'
_chemical_formula_weight         326.44
_chemical_name_common
;
2,3,3',4,5'-Pentachlorobiphenyl (PCB 108)
;
_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                102.93(1)
_cell_angle_beta                 97.41(1)
_cell_angle_gamma                88.74(2)
_cell_formula_units_Z            2
_cell_length_a                   7.955(1)
_cell_length_b                   12.056(3)
_cell_length_c                   6.929(1)
_cell_volume                     642.3(2)
_diffrn_ambient_temperature      296
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    1.108
_exptl_crystal_density_diffrn    1.688
_exptl_crystal_F_000             324
_refine_ls_number_parameters     174
_refine_ls_number_reflns         2027
_refine_ls_R_factor_gt           0.035
_refine_ls_wR_factor_gt          0.043
_cod_data_source_file            Acta-Chem-Scand-1994-48-600.cif
_cod_data_source_block           1
_cod_original_cell_volume        642.1(3)
_cod_database_code               1558469
X-Ray Structure Determination of a Saturated Methylene-bridged Diphenylimidazo[2,1-a]isoindolone
Stajer, Geza; Sillanpaa, Reijo; Pihlaja, Kalevi; Acta Chemica Scandinavica 48 (1994) 603–605; doi:10.3891/acta.chem.scand.48-0603

data_1558470
_publ_section_title
;
 X-Ray Structure Determination of a Saturated Methylene-bridged
 Diphenylimidazo[2,1-a]isoindolone
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              603
_journal_page_last               605
_journal_paper_doi               10.3891/acta.chem.scand.48-0603
_journal_volume                  48
_journal_year                    1994
_chemical_formula_sum            'C23 H24 N2 O'
_chemical_formula_weight         344.46
_chemical_name_common
;
6,9-methano-7,9b-diphenyl-1,2,3,5a,6,7,8,9,9a,9b-decahydroimidazo
[2,1-a]isoindol-5-one
;
_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                 94.65(1)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   7.668(2)
_cell_length_b                   23.038(3)
_cell_length_c                   10.2654(8)
_cell_volume                     1807.5(5)
_diffrn_ambient_temperature      296
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    0.072
_exptl_crystal_density_diffrn    1.266
_exptl_crystal_F_000             736
_refine_ls_number_reflns         2044
_refine_ls_R_factor_gt           0.049
_refine_ls_wR_factor_gt          0.053
_cod_data_source_file            Acta-Chem-Scand-1994-48-603.cif
_cod_data_source_block           1
_cod_original_cell_volume        1807.5(4)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1558470
Synthesis and Magnetic Susceptibility of New Bimetallic, Tetranuclear and Octanuclear Complex Ions Containing Molybdenum(VI)/Tungsten(VI) and Chromium(III)/Rhodium(III). Crystal Structures of {[MoO4Crcyclam]2}(ClO4)2, {[MoO4Rhcyclam]2}(ClO4)2 and {[WO4Crcyclam]4}(ClO4)4.3H2O
Glerup, Jorgen; Hazell, Alan; Michelsen, Kirsten; Weihe, Hogni; Acta Chemica Scandinavica 48 (1994) 618–627; doi:10.3891/acta.chem.scand.48-0618

data_1558487
_publ_section_title
;
 Synthesis and Magnetic Susceptibility of New Bimetallic, Tetranuclear and
 Octanuclear Complex Ions Containing Molybdenum(VI)/Tungsten(VI) and
 Chromium(III)/Rhodium(III). Crystal Structures of
 {[MoO4Crcyclam]2}(ClO4)2, {[MoO4Rhcyclam]2}(ClO4)2 and
 {[WO4Crcyclam]4}(ClO4)4.3H2O
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              618
_journal_page_last               627
_journal_paper_doi               10.3891/acta.chem.scand.48-0618
_journal_volume                  48
_journal_year                    1994
_chemical_formula_sum            'C20 H48 Cl2 Cr2 Mo2 N8 O16'
_chemical_formula_weight         1023.38
_chemical_name_common
;
{[MoO4Crcyclam]2}(ClO4)2
;
_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                 104.001(8)
_cell_angle_gamma                90.
_cell_formula_units_Z            2
_cell_length_a                   10.051(1)
_cell_length_b                   15.162(2)
_cell_length_c                   12.244(1)
_cell_volume                     1810.5(3)
_diffrn_ambient_temperature      295
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    1.455
_exptl_crystal_density_diffrn    1.877
_refine_ls_goodness_of_fit_ref   2.04
_refine_ls_number_parameters     227
_refine_ls_number_reflns         2113
_refine_ls_R_factor_gt           0.064
_refine_ls_wR_factor_gt          0.080
_cod_data_source_file            Acta-Chem-Scand-1994-48-618-1.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1558487
Synthesis and Magnetic Susceptibility of New Bimetallic, Tetranuclear and Octanuclear Complex Ions Containing Molybdenum(VI)/Tungsten(VI) and Chromium(III)/Rhodium(III). Crystal Structures of {[MoO4Crcyclam]2}(ClO4)2, {[MoO4Rhcyclam]2}(ClO4)2 and {[WO4Crcyclam]4}(ClO4)4.3H2O
Glerup, Jorgen; Hazell, Alan; Michelsen, Kirsten; Weihe, Hogni; Acta Chemica Scandinavica 48 (1994) 618–627; doi:10.3891/acta.chem.scand.48-0618

data_1558488
_publ_section_title
;
 Synthesis and Magnetic Susceptibility of New Bimetallic, Tetranuclear and
 Octanuclear Complex Ions Containing Molybdenum(VI)/Tungsten(VI) and
 Chromium(III)/Rhodium(III). Crystal Structures of
 {[MoO4Crcyclam]2}(ClO4)2, {[MoO4Rhcyclam]2}(ClO4)2 and
 {[WO4Crcyclam]4}(ClO4)4.3H2O
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              618
_journal_page_last               627
_journal_paper_doi               10.3891/acta.chem.scand.48-0618
_journal_volume                  48
_journal_year                    1994
_chemical_formula_sum            'C20 H48 Cl2 Mo2 N8 O16 Rh2'
_chemical_formula_weight         1125.20
_chemical_name_common
;
{[MoO4Rhcyclam]2}(ClO4)2
;
_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                 105.203(9)
_cell_angle_gamma                90.
_cell_formula_units_Z            2
_cell_length_a                   9.858(2)
_cell_length_b                   15.269(2)
_cell_length_c                   12.373(2)
_cell_volume                     1797.2(5)
_diffrn_ambient_temperature      295
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    1.781
_exptl_crystal_density_diffrn    2.079
_refine_ls_goodness_of_fit_ref   1.75
_refine_ls_number_parameters     251
_refine_ls_number_reflns         4070
_refine_ls_R_factor_gt           0.036
_refine_ls_wR_factor_gt          0.058
_cod_data_source_file            Acta-Chem-Scand-1994-48-618-2.cif
_cod_data_source_block           2
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C20 H48 Cl2 Rh2 Mo2 N8 O16'
_cod_database_code               1558488
Synthesis and Magnetic Susceptibility of New Bimetallic, Tetranuclear and Octanuclear Complex Ions Containing Molybdenum(VI)/Tungsten(VI) and Chromium(III)/Rhodium(III). Crystal Structures of {[MoO4Crcyclam]2}(ClO4)2, {[MoO4Rhcyclam]2}(ClO4)2 and {[WO4Crcyclam]4}(ClO4)4.3H2O
Glerup, Jorgen; Hazell, Alan; Michelsen, Kirsten; Weihe, Hogni; Acta Chemica Scandinavica 48 (1994) 618–627; doi:10.3891/acta.chem.scand.48-0618

data_1558489
_publ_section_title
;
 Synthesis and Magnetic Susceptibility of New Bimetallic, Tetranuclear and
 Octanuclear Complex Ions Containing Molybdenum(VI)/Tungsten(VI) and
 Chromium(III)/Rhodium(III). Crystal Structures of
 {[MoO4Crcyclam]2}(ClO4)2, {[MoO4Rhcyclam]2}(ClO4)2 and
 {[WO4Crcyclam]4}(ClO4)4.3H2O
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              618
_journal_page_last               627
_journal_paper_doi               10.3891/acta.chem.scand.48-0618
_journal_volume                  48
_journal_year                    1994
_chemical_formula_sum            'C40 H108 Cl4 Cr4 N16 O22 W4'
_chemical_formula_weight         2250.53
_chemical_name_common
;
{[WO4Crcyclam]4}(Cl)4.3H2O
;
_space_group_IT_number           60
_space_group_name_Hall           '-P 2n 2ab'
_space_group_name_H-M_alt        'P b c n'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      60
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   19.572(2)
_cell_length_b                   24.347(4)
_cell_length_c                   16.601(2)
_cell_volume                     7910.7(18)
_diffrn_ambient_temperature      295
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    6.654
_exptl_crystal_density_diffrn    2.018
_refine_ls_goodness_of_fit_ref   1.55
_refine_ls_number_parameters     410
_refine_ls_number_reflns         2454
_refine_ls_R_factor_gt           0.054
_refine_ls_wR_factor_gt          0.066
_cod_data_source_file            Acta-Chem-Scand-1994-48-618-3.cif
_cod_data_source_block           3
_cod_depositor_comments
;
Many inconsistencies about the chemical formula in that paper
;
_cod_original_cell_volume        7911(2)
_cod_database_code               1558489
Magnetic Properties of Some Nickel(II)-Substituted Propanoate Dimers and the Crystal Structure of Tetrakis(mu-2-methyl-2-phenylpropionato-O,O') bis(triphenylphosphine)dinickel(II), [Ni(Me2PhCCOO)2PPh3]2
Husebye, Steinar; Kato, Michinobu; Maartmann-Moe, Knut; Muto, Yoneichiro; Nakashima, Michio; Tokii, Tadashi; Acta Chemica Scandinavica 48 (1994) 628–634; doi:10.3891/acta.chem.scand.48-0628

data_1558502
_publ_section_title
;
 Magnetic Properties of Some Nickel(II)-Substituted Propanoate Dimers and
 the Crystal Structure of Tetrakis(mu-2-methyl-2-phenylpropionato-O,O')
 bis(triphenylphosphine)dinickel(II), [Ni(Me2PhCCOO)2PPh3]2
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              628
_journal_page_last               634
_journal_paper_doi               10.3891/acta.chem.scand.48-0628
_journal_volume                  48
_journal_year                    1994
_chemical_formula_sum            'C76 H74 Ni2 O8 P2'
_chemical_formula_weight         1294.73
_chemical_name_common
;
Tetrakis(mu-2-methyl-2-phenylpropionato-O,O')
bis(triphenylphosphine)dinickel(II), [Ni(Me2PhCCOO)2PPh3]2
;
_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                86.13(3)
_cell_angle_beta                 82.57(3)
_cell_angle_gamma                76.72(3)
_cell_formula_units_Z            2
_cell_length_a                   12.001(5)
_cell_length_b                   14.688(5)
_cell_length_c                   19.666(6)
_cell_volume                     3343(2)
_diffrn_ambient_temperature      295
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.70930
_exptl_absorpt_coefficient_mu    0.665
_exptl_crystal_density_diffrn    1.286
_refine_ls_goodness_of_fit_ref   2.408
_refine_ls_number_reflns         5691
_refine_ls_R_factor_gt           0.085
_refine_ls_wR_factor_gt          0.083
_cod_data_source_file            Acta-Chem-Scand-1994-48-628.cif
_cod_data_source_block           1
_cod_database_code               1558502
Crystal Structure of Diethyl 1,2,3,4-Tetrathiepane-6,6-dicarboxylate and Structural Aspects of S4-Containing Ring Systems
Larsen, Sine; Teuber, Lene; Acta Chemica Scandinavica 48 (1994) 652–656; doi:10.3891/acta.chem.scand.48-0652

data_1558503
_publ_section_title
;
 Crystal Structure of Diethyl 1,2,3,4-Tetrathiepane-6,6-dicarboxylate and
 Structural Aspects of S4-Containing Ring Systems
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              652
_journal_page_last               656
_journal_paper_doi               10.3891/acta.chem.scand.48-0652
_journal_volume                  48
_journal_year                    1994
_chemical_formula_sum            'C9 H14 O4 S4'
_chemical_formula_weight         314.47
_chemical_name_common
;
Diethyl 1,2,3,4-Tetrathiepane-6,6-dicarboxylate
;
_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                   20.351(3)
_cell_length_b                   14.773(3)
_cell_length_c                   9.3588(14)
_cell_volume                     2813.7(8)
_diffrn_ambient_temperature      110
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_exptl_absorpt_coefficient_mu    6.155
_exptl_crystal_density_diffrn    1.485
_refine_ls_goodness_of_fit_ref   2.2
_refine_ls_number_parameters     154
_refine_ls_number_reflns         2159
_refine_ls_R_factor_gt           0.060
_refine_ls_wR_factor_gt          0.087
_cod_data_source_file            Acta-Chem-Scand-1994-48-652.cif
_cod_data_source_block           1
_cod_depositor_comments
;
z coordinate of C23 changed from -.352 in table 2
of the original paper to -.0352 (guessed...)
;
_cod_database_code               1558503