LMucko/crystallography-open-database huggingface dataset:
Packing Effects on Molecular Geometries of Platinum Complexes. Synthesis and Crystal Structures of Di-mu-hydroxo-bis[bis(dimethyl sulfoxide)platinum(II)] Tetrafluoroborate and Di-mu-hydroxo-bis[bis(dimethyl sulfoxide)platinum(II)] Trifluoromethanesulfonate Dihydrate
Ericson, Vivika; Lovqvist, Karin; Noren, Bertil; Oskarsson, Ake; Acta Chemica Scandinavica 46 (1992) 854–860; doi:10.3891/acta.chem.scand.46-0854

data_1559257
_publ_section_title
;
 Packing Effects on Molecular Geometries of Platinum Complexes. Synthesis
 and Crystal Structures of Di-mu-hydroxo-bis[bis(dimethyl
 sulfoxide)platinum(II)] Tetrafluoroborate and
 Di-mu-hydroxo-bis[bis(dimethyl sulfoxide)platinum(II)]
 Trifluoromethanesulfonate Dihydrate
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              854
_journal_page_last               860
_journal_paper_doi               10.3891/acta.chem.scand.46-0854
_journal_volume                  46
_journal_year                    1992
_chemical_formula_sum            'C4 H13 B F4 O3 Pt S2'
_chemical_formula_weight         455.17
_chemical_name_common
;
Di-mu-hydroxo-bis[bis(dimethyl sulfoxide)platinum(II)] Tetrafluoroborate
;
_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                106.02(2)
_cell_angle_beta                 104.08(1)
_cell_angle_gamma                103.30(2)
_cell_formula_units_Z            2
_cell_length_a                   7.193(1)
_cell_length_b                   8.681(3)
_cell_length_c                   10.937(2)
_cell_volume                     603.5(3)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    12.04
_exptl_crystal_density_diffrn    2.505
_refine_ls_goodness_of_fit_ref   1.05
_refine_ls_number_parameters     136
_refine_ls_number_reflns         1972
_refine_ls_R_factor_gt           0.064
_refine_ls_wR_factor_gt          0.085
_cod_data_source_file            Acta-Chem-Scand-1992-46-854-1.cif
_cod_data_source_block           1
_cod_original_cell_volume        603.5(2)
_cod_database_code               1559257
Packing Effects on Molecular Geometries of Platinum Complexes. Synthesis and Crystal Structures of Di-mu-hydroxo-bis[bis(dimethyl sulfoxide)platinum(II)] Tetrafluoroborate and Di-mu-hydroxo-bis[bis(dimethyl sulfoxide)platinum(II)] Trifluoromethanesulfonate Dihydrate
Ericson, Vivika; Lovqvist, Karin; Noren, Bertil; Oskarsson, Ake; Acta Chemica Scandinavica 46 (1992) 854–860; doi:10.3891/acta.chem.scand.46-0854

data_1559258
_publ_section_title
;
 Packing Effects on Molecular Geometries of Platinum Complexes. Synthesis
 and Crystal Structures of Di-mu-hydroxo-bis[bis(dimethyl
 sulfoxide)platinum(II)] Tetrafluoroborate and
 Di-mu-hydroxo-bis[bis(dimethyl sulfoxide)platinum(II)]
 Trifluoromethanesulfonate Dihydrate
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              854
_journal_page_last               860
_journal_paper_doi               10.3891/acta.chem.scand.46-0854
_journal_volume                  46
_journal_year                    1992
_chemical_formula_sum            'C5 H15 F3 O7 Pt S3'
_chemical_formula_weight         535.44
_chemical_name_common
;
Di-mu-hydroxo-bis[bis(dimethyl sulfoxide)platinum(II)] 
Trifluoromethanesulfonate Dihydrate
;
_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                   11.188(1)
_cell_length_b                   17.106(4)
_cell_length_c                   16.226(3)
_cell_volume                     3105.4(10)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    9.57
_exptl_crystal_density_diffrn    2.290
_refine_ls_goodness_of_fit_ref   1.01
_refine_ls_number_parameters     172
_refine_ls_number_reflns         2030
_refine_ls_R_factor_gt           0.045
_refine_ls_wR_factor_gt          0.064
_cod_data_source_file            Acta-Chem-Scand-1992-46-854-2.cif
_cod_data_source_block           2
_cod_original_cell_volume        3105.4(6)
_cod_database_code               1559258
Stereochemistry of Arylglycerol beta-Aryl Ethers. Crystal Structure of erythro-3-Hydroxy-3-(4-methoxyphenyl)-2-phenoxypropanoic Acid
Johansson, Anders; Lundquist, Knut; Stomberg, Rolf; Acta Chemica Scandinavica 46 (1992) 901–905; doi:10.3891/acta.chem.scand.46-0901

data_1559259
_publ_section_title
;
 Stereochemistry of Arylglycerol beta-Aryl Ethers. Crystal Structure of
 erythro-3-Hydroxy-3-(4-methoxyphenyl)-2-phenoxypropanoic Acid
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              901
_journal_page_last               905
_journal_paper_doi               10.3891/acta.chem.scand.46-0901
_journal_volume                  46
_journal_year                    1992
_chemical_formula_sum            'C16 H16 O5'
_chemical_formula_weight         288.30
_chemical_name_common
;
erythro-3-Hydroxy-3-(4-methoxyphenyl)-2-phenoxypropanoic Acid
;
_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                101.74(1)
_cell_angle_beta                 92.43(1)
_cell_angle_gamma                102.77(1)
_cell_formula_units_Z            2
_cell_length_a                   9.785(1)
_cell_length_b                   13.369(2)
_cell_length_c                   5.768(1)
_cell_volume                     717.46(19)
_diffrn_ambient_temperature      296
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    0.093
_exptl_crystal_density_diffrn    1.334
_exptl_crystal_F_000             304
_refine_ls_goodness_of_fit_ref   2.09
_refine_ls_number_parameters     255
_refine_ls_number_reflns         1859
_refine_ls_R_factor_gt           0.035
_refine_ls_wR_factor_gt          0.047
_cod_data_source_file            Acta-Chem-Scand-1992-46-901.cif
_cod_data_source_block           1
_cod_original_cell_volume        717.47(19)
_cod_database_code               1559259
X-Ray Study of a Pentacyclic Partially Saturated Benzothiazolo[2,3-a]isoindolone
Pihlaja, Kalevi; Sillanpaa, Reijo; Stajer, Geza; Frimpong-Manso, Samuel; Acta Chemica Scandinavica 46 (1992) 1021–1023; doi:10.3891/acta.chem.scand.46-1021

data_1559260
_publ_section_title
;
 X-Ray Study of a Pentacyclic Partially Saturated
 Benzothiazolo[2,3-a]isoindolone
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              1021
_journal_page_last               1023
_journal_paper_doi               10.3891/acta.chem.scand.46-1021
_journal_volume                  46
_journal_year                    1992
_chemical_formula_sum            'C27 H23 N O S'
_chemical_formula_weight         409.542
_chemical_name_common
;
Benzothiazolo[2,3-a]isoindolone
;
_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                 110.00(2)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   13.949(4)
_cell_length_b                   10.691(3)
_cell_length_c                   15.203(3)
_cell_volume                     2130.5(10)
_diffrn_ambient_temperature      296
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    0.162
_exptl_crystal_density_diffrn    1.277
_refine_ls_number_parameters     340
_refine_ls_number_reflns         2261
_refine_ls_R_factor_gt           0.046
_refine_ls_wR_factor_gt          0.051
_cod_data_source_file            Acta-Chem-Scand-1992-46-1021.cif
_cod_data_source_block           1
_cod_original_cell_volume        2130.5(9)
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               1559260
Superconducting and Structural Properties of Strontium-Substituted YBa2Cu4O8
Karen, P.; Kjekshus, A.; Andresen, A. F.; Acta Chemica Scandinavica 46 (1992) 1059–1064; doi:10.3891/acta.chem.scand.46-1059

data_1559344
_publ_section_title
;
 Superconducting and Structural Properties of Strontium-Substituted
 YBa2Cu4O8
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              1059
_journal_page_last               1064
_journal_paper_doi               10.3891/acta.chem.scand.46-1059
_journal_volume                  46
_journal_year                    1992
_chemical_formula_moiety         'Cu4 O8 Y, 2(Ba)'
_chemical_formula_sum            'Ba2 Cu4 O8 Y'
_chemical_formula_weight         745.739
_chemical_name_common
;
YBa2Cu4O8
;
_space_group_IT_number           65
_space_group_name_Hall           '-A 2 2'
_space_group_name_H-M_alt        'A m m m'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      65
_symmetry_space_group_name_Hall  '-A 2 2'
_symmetry_space_group_name_H-M   'A m m m'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            2
_cell_length_a                   3.834(1)
_cell_length_b                   3.868(1)
_cell_length_c                   27.15(1)
_cell_volume                     402.6(2)
_diffrn_ambient_temperature      11
_diffrn_radiation_probe          neutron
_diffrn_radiation_wavelength     1.877
_exptl_crystal_density_diffrn    6.152
_exptl_crystal_F_000             190
_refine_ls_R_I_factor            0.071
_cod_data_source_file            Acta-Chem-Scand-1992-46-1059-1.cif
_cod_data_source_block           1
_cod_depositor_comments
;
What the reliability factor RN is exactly remains unclear
Rietveld method, Hewat version (1973)
it was supposed to be RBragg=RI
There are 5 other refinements in the paper on Ba-Sr
substituted samples, at 293K and 11K, some cell parameters
are from X-ray, others from neutrons
;
_cod_database_code               1559344
Low-dimensional quantum magnetism in Cu(NCS)2, a molecular framework material
Matthew J. Cliffe; Jeongjae Lee; Joseph A. M. Paddison; Sam Schott; Paromita Mukherjee; Michael W. Gaultois; Pascal Manuel; Henning Sirringhaus; Sian E. Dutton; Clare P. Grey; Physical Review B 97 (2018) 144421–; doi:10.1103/PhysRevB.97.144421

data_1559345
_publ_section_title
;
 Low-dimensional quantum magnetism in Cu(NCS)2, a molecular framework material
;
_journal_coden_ASTM              PRBHB7
_journal_issue                   14
_journal_name_full               'Physical Review B'
_journal_page_first              144421
_journal_paper_doi               10.1103/PhysRevB.97.144421
_journal_volume                  97
_journal_year                    2018
_chemical_formula_moiety         '(Cu 2+), (N1 C1 S1-)2'
_chemical_formula_structural     '(Cu 2+) (N1 C1 S1-)2'
_chemical_formula_sum            'C2 Cu N2 S2'
_chemical_formula_weight         179.714
_chemical_name_common            'copper(II) thiocyanate'
_chemical_name_systematic
;
catena[bis(mu2-thiocyanato-N,S)copper(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_H-M   'P -1'
_cell_angle_alpha                82.37048(18)
_cell_angle_beta                 85.07189(18)
_cell_angle_gamma                113.49967(16)
_cell_formula_units_Z            1
_cell_length_a                   3.91596(02)
_cell_length_b                   5.65637(02)
_cell_length_c                   6.06770(03)
_cell_measurement_temperature    300
_cell_volume                     120.7286(10)
_diffrn_ambient_temperature      300
_diffrn_radiation_wavelength     0.414537
_diffrn_source                   'APS 11-BM'
_pd_instr_location               'APS synchrotron, 11-BM'
_pd_proc_ls_background_function  'Chebychev polynomial'
_pd_proc_ls_pref_orient_corr
;
None
;
_pd_proc_ls_profile_function     'Voigt function'
_pd_proc_ls_prof_R_factor        5.332
_pd_proc_ls_prof_wR_expected     6.239
_pd_proc_ls_prof_wR_factor       6.673
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.1449
_refine_ls_hydrogen_treatment    N/A
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     72
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          <0.001
_refine_ls_weighting_scheme      sigma
_cod_data_source_file
APS_CuSCN2_refined_final_withmetadata_for_COD.cif
_cod_data_source_block           CuNCS2
_cod_original_cell_volume        120.7286(9)
_cod_original_formula_sum        'Cu1 N2 C2 S2'
_cod_database_code               1559345
Strengthening the Magnetic Interactions in Pseudobinary First-Row Transition Metal Thiocyanates, M(NCS)2
Bassey, Euan N.; Paddison, Joseph A. M.; Keyzer, Evan N.; Lee, Jeongjae; Manuel, Pascal; da Silva, Ivan; Dutton, Siân E.; Grey, Clare P.; Cliffe, Matthew J.; Inorganic Chemistry 59 (2020) 11627–11639; doi:10.1021/acs.inorgchem.0c01478

data_4350772
_publ_section_title
;
 Strengthening the Magnetic Interactions in Pseudobinary First-Row
 Transition Metal Thiocyanates, M(NCS)2
;
_journal_coden_ASTM              INOCAJ
_journal_issue                   16
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11627
_journal_page_last               11639
_journal_paper_doi               10.1021/acs.inorgchem.0c01478
_journal_volume                  59
_journal_year                    2020
_chemical_formula_moiety         '(Co 2+), (N1 C1 S1-)2'
_chemical_formula_structural     '(Co 2+), (N1 C1 S1-)2'
_chemical_formula_sum            'C2 Co N2 S2'
_chemical_formula_weight         175.098
_chemical_name_common            'cobalt(II) thiocyanate'
_chemical_name_systematic
;
catena[bis(mu2-thiocyanato-N,S)cobalt(II)]
;
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      12
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 106.4401(8)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.6118(4)
_cell_length_b                   3.70869(11)
_cell_length_c                   6.13996(19)
_cell_measurement_temperature    1.5
_cell_volume                     231.764(13)
_diffrn_ambient_temperature      1.5
_diffrn_source                   'ISIS WISH'
_exptl_crystal_colour            red
_exptl_crystal_description       powder
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: water'
_pd_instr_location               'ISIS Pulsed Neutron and Muon Source, WISH'
_pd_proc_ls_background_function  'Chebychev polynomial'
_pd_proc_ls_profile_function     'Voigt function'
_pd_proc_ls_prof_R_factor        6.451
_pd_proc_ls_prof_wR_expected     56.592
_pd_proc_ls_prof_wR_factor       3.451
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.0718
_refine_ls_hydrogen_treatment    N/A
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     154
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          <0.001
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            CoNCS2_final_20200528.cif
_cod_data_source_block           CoNCS2
_cod_original_cell_volume        231.763(13)
_cod_original_formula_sum        'Co1 N2 C2 S2'
_cod_database_code               4350772
Strengthening the Magnetic Interactions in Pseudobinary First-Row Transition Metal Thiocyanates, M(NCS)2
Bassey, Euan N.; Paddison, Joseph A. M.; Keyzer, Evan N.; Lee, Jeongjae; Manuel, Pascal; da Silva, Ivan; Dutton, Siân E.; Grey, Clare P.; Cliffe, Matthew J.; Inorganic Chemistry 59 (2020) 11627–11639; doi:10.1021/acs.inorgchem.0c01478

data_4350773
_publ_section_title
;
 Strengthening the Magnetic Interactions in Pseudobinary First-Row
 Transition Metal Thiocyanates, M(NCS)2
;
_journal_coden_ASTM              INOCAJ
_journal_issue                   16
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11627
_journal_page_last               11639
_journal_paper_doi               10.1021/acs.inorgchem.0c01478
_journal_volume                  59
_journal_year                    2020
_chemical_formula_moiety         '(Fe 2+), (N1 C1 S1-)2'
_chemical_formula_structural     '(Fe 2+), (N1 C1 S1-)2'
_chemical_formula_sum            'C2 Fe N2 S2'
_chemical_formula_weight         172.001
_chemical_name_common            'iron(II) thiocyanate'
_chemical_name_systematic
;
catena[bis(mu2-thiocyanato-N,S)iron(II)]
;
_chemical_properties_physical    Moisture-sensitive
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      12
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 105.038(7)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.630(16)
_cell_length_b                   3.742(6)
_cell_length_c                   6.168(10)
_cell_measurement_temperature    10
_cell_volume                     236.9(6)
_diffrn_ambient_temperature      10
_diffrn_source                   'ISIS WISH'
_exptl_crystal_colour            orange
_exptl_crystal_description       powder
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: water'
_pd_instr_location               'ISIS Pulsed Neutron and Muon Source, WISH'
_pd_proc_ls_background_function  'Chebychev polynomial'
_pd_proc_ls_profile_function     'Voigt function'
_pd_proc_ls_prof_R_factor        1.934
_pd_proc_ls_prof_wR_expected     1.005
_pd_proc_ls_prof_wR_factor       2.986
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   2.970
_refine_ls_hydrogen_treatment    N/A
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     98
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          <0.001
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            FeNCS2_final_20200530.cif
_cod_data_source_block           FeNCS2
_cod_original_cell_volume        237.0(6)
_cod_original_formula_sum        'Fe1 N2 C2 S2'
_cod_database_code               4350773
Strengthening the Magnetic Interactions in Pseudobinary First-Row Transition Metal Thiocyanates, M(NCS)2
Bassey, Euan N.; Paddison, Joseph A. M.; Keyzer, Evan N.; Lee, Jeongjae; Manuel, Pascal; da Silva, Ivan; Dutton, Siân E.; Grey, Clare P.; Cliffe, Matthew J.; Inorganic Chemistry 59 (2020) 11627–11639; doi:10.1021/acs.inorgchem.0c01478

data_4350774
_publ_section_title
;
 Strengthening the Magnetic Interactions in Pseudobinary First-Row
 Transition Metal Thiocyanates, M(NCS)2
;
_journal_coden_ASTM              INOCAJ
_journal_issue                   16
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11627
_journal_page_last               11639
_journal_paper_doi               10.1021/acs.inorgchem.0c01478
_journal_volume                  59
_journal_year                    2020
_chemical_formula_moiety         '(Mn 2+), (N1 C1 S1-)2'
_chemical_formula_structural     '(Mn 2+), (N1 C1 S1-)2'
_chemical_formula_sum            'C2 Mn N2 S2'
_chemical_formula_weight         171.094
_chemical_name_common            'manganese(II) thiocyanate'
_chemical_name_systematic
;
catena[bis(mu2-thiocyanato-N,S)manganese(II)]
;
_chemical_properties_physical    Moisture-sensitive
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      12
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 105.348(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.8370(17)
_cell_length_b                   3.8824(6)
_cell_length_c                   6.2175(9)
_cell_measurement_temperature    1.5
_cell_volume                     252.26(7)
_diffrn_ambient_temperature      1.5
_diffrn_source                   'ISIS WISH'
_exptl_crystal_colour            yellow
_exptl_crystal_description       powder
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: water'
_pd_instr_location               'ISIS Pulsed Neutron and Muon Source, WISH'
_pd_proc_ls_background_function  'Chebychev polynomial'
_pd_proc_ls_profile_function     'Voigt function'
_pd_proc_ls_prof_R_factor        6.451
_pd_proc_ls_prof_wR_expected     25.174
_pd_proc_ls_prof_wR_factor       7.539
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.299
_refine_ls_hydrogen_treatment    N/A
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     175
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          <0.001
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            MnNCS2_final_20200528.cif
_cod_data_source_block           MnNCS2
_cod_original_formula_sum        'Mn1 N2 C2 S2'
_cod_database_code               4350774