LMucko/crystallography-open-database huggingface dataset:
12-Crown-3 Type Li+ Complexes: Structures of 3,3-Dimethyl-1,5,9-trioxacyclododecane Lithium Perchlorate and 3-Methoxymethyl-3-methyl-1,5,9-trioxacyclododecane Lithium Perchlorate Hemihydrate
Tinant, Bernard; Declercq, Jean-Paul; Fredriksen, Siw B.; Dale, Johannes; Acta Chemica Scandinavica 47 (1993) 663–667; doi:10.3891/acta.chem.scand.47-0663

data_1558955
_publ_section_title
;
 12-Crown-3 Type Li+ Complexes: Structures of
 3,3-Dimethyl-1,5,9-trioxacyclododecane Lithium Perchlorate and
 3-Methoxymethyl-3-methyl-1,5,9-trioxacyclododecane Lithium Perchlorate
 Hemihydrate
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              663
_journal_page_last               667
_journal_paper_doi               10.3891/acta.chem.scand.47-0663
_journal_volume                  47
_journal_year                    1993
_chemical_formula_moiety         'C12 H24 O4, Cl O4, 0.5(H2 O), Li'
_chemical_formula_sum            'C12 H25 Cl Li O8.5'
_chemical_formula_weight         347.71
_chemical_name_common
;
3-Methoxymethyl-3-methyl-1,5,9-trioxacyclododecane Lithium 
Perchlorate Hemihydrate
;
_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            8
_cell_length_a                   26.614(5)
_cell_length_b                   14.711(4)
_cell_length_c                   9.033(2)
_cell_volume                     3536.6(14)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    0.258
_exptl_crystal_density_diffrn    1.31
_exptl_crystal_F_000             1445
_refine_ls_goodness_of_fit_ref   2.07
_refine_ls_number_parameters     412
_refine_ls_number_reflns         1372
_refine_ls_R_factor_gt           0.057
_refine_ls_wR_factor_gt          0.057
_cod_data_source_file            Acta-Chem-Scand-1993-47-663-2.cif
_cod_data_source_block           2
_cod_database_code               1558955
Preparation and Crystal Structure of (±)-1,2-Bis(3,4-dimethoxyphenyl)-1,2-ethanediol
Karlsson, Olov; Lundquist, Knut; Stomberg, Rolf; Acta Chemica Scandinavica 47 (1993) 728–733; doi:10.3891/acta.chem.scand.47-0728

data_1558956
_publ_section_title
;
 Preparation and Crystal Structure of
 (+-)-1,2-Bis(3,4-dimethoxyphenyl)-1,2-ethanediol
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              728
_journal_page_last               733
_journal_paper_doi               10.3891/acta.chem.scand.47-0728
_journal_volume                  47
_journal_year                    1993
_chemical_formula_sum            'C18 H22 O6'
_chemical_formula_weight         334.37
_chemical_name_common
;
(+-)-1,2-Bis(3,4-dimethoxyphenyl)-1,2-ethanediol
;
_space_group_IT_number           171
_space_group_name_Hall           'P 62'
_space_group_name_H-M_alt        'P 62'
_symmetry_cell_setting           hexagonal
_symmetry_Int_Tables_number      171
_symmetry_space_group_name_Hall  'P 62'
_symmetry_space_group_name_H-M   'P 62'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                120.
_cell_formula_units_Z            3
_cell_length_a                   12.309(5)
_cell_length_b                   12.309(5)
_cell_length_c                   9.665(2)
_cell_volume                     1268.2(8)
_diffrn_ambient_temperature      143
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    0.092
_exptl_crystal_density_diffrn    1.313
_exptl_crystal_F_000             534
_refine_ls_goodness_of_fit_ref   1.65
_refine_ls_number_parameters     152
_refine_ls_number_reflns         893
_refine_ls_R_factor_gt           0.033
_refine_ls_wR_factor_gt          0.034
_cod_data_source_file            Acta-Chem-Scand-1993-47-728.cif
_cod_data_source_block           1
_cod_original_cell_volume        1268.1(9)
_cod_database_code               1558956
Crystal Structure of 2-[N-Morpholino]ethane Sulfonic Acid Hydrate, C6H15NO5S
Christensen, A. Norlund; Hazell, R. G.; Lehmann, M. S.; Nielsen, M.; Acta Chemica Scandinavica 47 (1993) 753–756; doi:10.3891/acta.chem.scand.47-0753

data_1558964
_publ_section_title
;
 Crystal Structure of 2-[N-Morpholino]ethane Sulfonic Acid Hydrate,
 C6H15NO5S
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              753
_journal_page_last               756
_journal_paper_doi               10.3891/acta.chem.scand.47-0753
_journal_volume                  47
_journal_year                    1993
_chemical_formula_moiety         'C6 H13 N O4 S, H2 O'
_chemical_formula_sum            'C6 H15 N O5 S'
_chemical_formula_weight         213.25
_chemical_name_common
;
2-[N-Morpholino]ethane Sulfonic Acid Hydrate
;
_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                 93.77(3)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   8.632(4)
_cell_length_b                   9.985(6)
_cell_length_c                   11.150(6)
_cell_volume                     958.9(9)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    0.34
_exptl_crystal_density_diffrn    1.51
_exptl_crystal_F_000             456
_refine_ls_number_reflns         1020
_refine_ls_R_factor_gt           0.073
_refine_ls_wR_factor_gt          0.075
_cod_data_source_file            Acta-Chem-Scand-1993-47-753.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1558964
Structures of dipotassium rubidium citrate monohydrate, K~2~RbC~6~H~5~O~7~(H~2~O), and potassium dirubidium citrate monohydrate, KRb~2~C~6~H~5~O~7~(H~2~O), from laboratory X-ray powder diffraction data and DFT calculations
Cigler, Andrew J.; Kaduk, James A.; Acta Crystallographica Section E 76 (2020) 1566–1571; doi:10.1107/S2056989020011846

data_2243581
_publ_section_title
;
 Structures of dipotassium rubidium citrate monohydrate,
 K~2~RbC~6~H~5~O~7~(H~2~O), and potassium dirubidium citrate monohydrate,
 KRb~2~C~6~H~5~O~7~(H~2~O), from laboratory X-ray powder diffraction data
 and DFT calculations
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1566
_journal_page_last               1571
_journal_paper_doi               10.1107/S2056989020011846
_journal_volume                  76
_journal_year                    2020
_chemical_formula_iupac          'C6 H7 K2 O8 Rb'
_chemical_formula_sum            'C6 H7 K2 O8 Rb'
_chemical_formula_weight         370.73
_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_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_method           'Materials Studio'
_cell_angle_alpha                90.0000
_cell_angle_beta                 98.3340
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   7.24070
_cell_length_b                   11.8185
_cell_length_c                   13.0617
_cell_volume                     1105.941
_cod_data_source_file            hb7917sup1.cif
_cod_data_source_block           I_19_DFT
_cod_original_cell_volume        1105.95
_cod_original_sg_symbol_H-M      P21/n
_cod_original_formula_sum        'C6 H7 K2 O8 Rb1'
_cod_database_code               2243581
Structures of dipotassium rubidium citrate monohydrate, K~2~RbC~6~H~5~O~7~(H~2~O), and potassium dirubidium citrate monohydrate, KRb~2~C~6~H~5~O~7~(H~2~O), from laboratory X-ray powder diffraction data and DFT calculations
Cigler, Andrew J.; Kaduk, James A.; Acta Crystallographica Section E 76 (2020) 1566–1571; doi:10.1107/S2056989020011846

data_2243582
_publ_section_title
;
 Structures of dipotassium rubidium citrate monohydrate,
 K~2~RbC~6~H~5~O~7~(H~2~O), and potassium dirubidium citrate monohydrate,
 KRb~2~C~6~H~5~O~7~(H~2~O), from laboratory X-ray powder diffraction data
 and DFT calculations
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1566
_journal_page_last               1571
_journal_paper_doi               10.1107/S2056989020011846
_journal_volume                  76
_journal_year                    2020
_chemical_formula_iupac          'C6 H7 K2 O8 Rb'
_chemical_formula_sum            'C6 H7 K2 O8 Rb'
_chemical_formula_weight         370.73
_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_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_method           'Materials Studio'
_cell_angle_alpha                90.0000
_cell_angle_beta                 98.3340
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   7.24070
_cell_length_b                   11.81851
_cell_length_c                   13.06177
_cell_volume                     1105.948
_cod_data_source_file            hb7917sup1.cif
_cod_data_source_block           I_20_DFT
_cod_original_cell_volume        1105.95
_cod_original_sg_symbol_H-M      P21/n
_cod_original_formula_sum        'C6 H7 K2 O8 Rb1'
_cod_database_code               2243582
Structures of dipotassium rubidium citrate monohydrate, K~2~RbC~6~H~5~O~7~(H~2~O), and potassium dirubidium citrate monohydrate, KRb~2~C~6~H~5~O~7~(H~2~O), from laboratory X-ray powder diffraction data and DFT calculations
Cigler, Andrew J.; Kaduk, James A.; Acta Crystallographica Section E 76 (2020) 1566–1571; doi:10.1107/S2056989020011846

data_2243583
_publ_section_title
;
 Structures of dipotassium rubidium citrate monohydrate,
 K~2~RbC~6~H~5~O~7~(H~2~O), and potassium dirubidium citrate monohydrate,
 KRb~2~C~6~H~5~O~7~(H~2~O), from laboratory X-ray powder diffraction data
 and DFT calculations
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1566
_journal_page_last               1571
_journal_paper_doi               10.1107/S2056989020011846
_journal_volume                  76
_journal_year                    2020
_chemical_formula_iupac          'C6 H7 K2 O8 Rb'
_chemical_formula_sum            'C6 H7 K2 O8 Rb'
_chemical_formula_weight         370.73
_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_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_method           'Materials Studio'
_cell_angle_alpha                90.0000
_cell_angle_beta                 98.3340
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   7.24070
_cell_length_b                   11.81851
_cell_length_c                   13.06177
_cell_volume                     1105.948
_cod_data_source_file            hb7917sup1.cif
_cod_data_source_block           I_21_DFT
_cod_original_cell_volume        1105.95
_cod_original_sg_symbol_H-M      P21/n
_cod_original_formula_sum        'C6 H7 K2 O8 Rb1'
_cod_database_code               2243583
Structures of dipotassium rubidium citrate monohydrate, K~2~RbC~6~H~5~O~7~(H~2~O), and potassium dirubidium citrate monohydrate, KRb~2~C~6~H~5~O~7~(H~2~O), from laboratory X-ray powder diffraction data and DFT calculations
Cigler, Andrew J.; Kaduk, James A.; Acta Crystallographica Section E 76 (2020) 1566–1571; doi:10.1107/S2056989020011846

data_2243585
_publ_section_title
;
 Structures of dipotassium rubidium citrate monohydrate,
 K~2~RbC~6~H~5~O~7~(H~2~O), and potassium dirubidium citrate monohydrate,
 KRb~2~C~6~H~5~O~7~(H~2~O), from laboratory X-ray powder diffraction data
 and DFT calculations
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1566
_journal_page_last               1571
_journal_paper_doi               10.1107/S2056989020011846
_journal_volume                  76
_journal_year                    2020
_chemical_formula_iupac          'C6 H7 K O8 Rb2'
_chemical_formula_sum            'C6 H7 K O8 Rb2'
_chemical_formula_weight         417.10
_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_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_method           'Materials Studio'
_cell_angle_alpha                90.0000
_cell_angle_beta                 98.1091
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   7.350692
_cell_length_b                   11.846841
_cell_length_c                   13.227547
_cell_volume                     1140.370
_cod_data_source_file            hb7917sup1.cif
_cod_data_source_block           II_19_DFT
_cod_original_cell_volume        1140.37
_cod_original_sg_symbol_H-M      P21/n
_cod_original_formula_sum        'C6 H7 K1 O8 Rb2'
_cod_database_code               2243585
Structures of dipotassium rubidium citrate monohydrate, K~2~RbC~6~H~5~O~7~(H~2~O), and potassium dirubidium citrate monohydrate, KRb~2~C~6~H~5~O~7~(H~2~O), from laboratory X-ray powder diffraction data and DFT calculations
Cigler, Andrew J.; Kaduk, James A.; Acta Crystallographica Section E 76 (2020) 1566–1571; doi:10.1107/S2056989020011846

data_2243586
_publ_section_title
;
 Structures of dipotassium rubidium citrate monohydrate,
 K~2~RbC~6~H~5~O~7~(H~2~O), and potassium dirubidium citrate monohydrate,
 KRb~2~C~6~H~5~O~7~(H~2~O), from laboratory X-ray powder diffraction data
 and DFT calculations
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1566
_journal_page_last               1571
_journal_paper_doi               10.1107/S2056989020011846
_journal_volume                  76
_journal_year                    2020
_chemical_formula_iupac          'C6 H7 K O8 Rb2'
_chemical_formula_sum            'C6 H7 K O8 Rb2'
_chemical_formula_weight         417.10
_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_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_method           'Materials Studio'
_cell_angle_alpha                90.0000
_cell_angle_beta                 98.1091
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   7.350692
_cell_length_b                   11.846841
_cell_length_c                   13.227549
_cell_volume                     1140.370
_cod_data_source_file            hb7917sup1.cif
_cod_data_source_block           II_20_DFT
_cod_original_cell_volume        1140.37
_cod_original_sg_symbol_H-M      P21/n
_cod_original_formula_sum        'C6 H7 K1 O8 Rb2'
_cod_database_code               2243586
Structures of dipotassium rubidium citrate monohydrate, K~2~RbC~6~H~5~O~7~(H~2~O), and potassium dirubidium citrate monohydrate, KRb~2~C~6~H~5~O~7~(H~2~O), from laboratory X-ray powder diffraction data and DFT calculations
Cigler, Andrew J.; Kaduk, James A.; Acta Crystallographica Section E 76 (2020) 1566–1571; doi:10.1107/S2056989020011846

data_2243587
_publ_section_title
;
 Structures of dipotassium rubidium citrate monohydrate,
 K~2~RbC~6~H~5~O~7~(H~2~O), and potassium dirubidium citrate monohydrate,
 KRb~2~C~6~H~5~O~7~(H~2~O), from laboratory X-ray powder diffraction data
 and DFT calculations
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1566
_journal_page_last               1571
_journal_paper_doi               10.1107/S2056989020011846
_journal_volume                  76
_journal_year                    2020
_chemical_formula_iupac          'C6 H7 K O8 Rb2'
_chemical_formula_sum            'C6 H7 K O8 Rb2'
_chemical_formula_weight         417.10
_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_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_method           'Materials Studio'
_cell_angle_alpha                90.0000
_cell_angle_beta                 98.1091
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   7.350692
_cell_length_b                   11.846841
_cell_length_c                   13.227549
_cell_volume                     1140.370
_cod_data_source_file            hb7917sup1.cif
_cod_data_source_block           II_21_DFT
_cod_original_cell_volume        1140.37
_cod_original_sg_symbol_H-M      P21/n
_cod_original_formula_sum        'C6 H7 K1 O8 Rb2'
_cod_database_code               2243587
Crystal Structure of the Double Salt (H3 tacn) trans-[Ir(H2O)4Cl2](SO4)2 (tacn = 1,4,7-triazacyclononane)
Flensburg, Claus; Simonsen, Kim; Skov, Lars Kobberoe; Acta Chemica Scandinavica 47 (1993) 862–866; doi:10.3891/acta.chem.scand.47-0862

data_1558997
_publ_section_title
;
 Crystal Structure of the Double Salt (H3 tacn) trans-[Ir(H2O)4Cl2](SO4)2
 (tacn = 1,4,7-triazacyclononane)
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              862
_journal_page_last               866
_journal_paper_doi               10.3891/acta.chem.scand.47-0862
_journal_volume                  47
_journal_year                    1993
_chemical_formula_moiety         'C6 H18 N3, Cl2 H8 Ir O4, 2(O4 S)'
_chemical_formula_sum            'C6 H26 Cl2 Ir N3 O12 S2'
_chemical_formula_weight         659.52
_chemical_name_common
;
(H3 tacn) trans-[Ir(H2O)4Cl2](SO4)2 (tacn = 1,4,7-triazacyclononane)
;
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.
_cell_angle_beta                 92.812(11)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   11.8667(14)
_cell_length_b                   8.1145(11)
_cell_length_c                   19.319(3)
_cell_volume                     1858.0(4)
_diffrn_ambient_temperature      122
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    7.728
_exptl_crystal_density_diffrn    2.36
_exptl_crystal_F_000             1288
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_number_parameters     160
_refine_ls_number_reflns         6246
_refine_ls_R_factor_gt           0.026
_refine_ls_wR_factor_ref         0.075
_cod_data_source_file            Acta-Chem-Scand-1993-47-862.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C6 H26 Ir Cl2 N3 O12 S2'
_cod_database_code               1558997
Synthesis, Properties and Radical Cation Salts of Non-centrosymmetrical Tetrathiafulvalenes Derived from 1,3,5,7-Tetrathia-s-indacene
Krebs, Frederik C.; Larsen, Jan; Boubekeur, Kamal; Fourmigue, Marc; Acta Chemica Scandinavica 47 (1993) 910–915; doi:10.3891/acta.chem.scand.47-0910

data_1558998
_publ_section_title
;
 Synthesis, Properties and Radical Cation Salts of Non-centrosymmetrical
 Tetrathiafulvalenes Derived from 1,3,5,7-Tetrathia-s-indacene
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              910
_journal_page_last               915
_journal_paper_doi               10.3891/acta.chem.scand.47-0910
_journal_volume                  47
_journal_year                    1993
_chemical_formula_sum            'C13 H10 As0.5 F3 S6'
_chemical_formula_weight         453.035
_chemical_name_common
;
6H-2-(4,5-Dimethyl-1,3-dithio1-2-ylidene)-1,3,5,7-tetrathia-s-indacene
;
_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                100.73(1)
_cell_angle_beta                 91.44(3)
_cell_angle_gamma                101.20(3)
_cell_formula_units_Z            2
_cell_length_a                   7.246(6)
_cell_length_b                   7.797(1)
_cell_length_c                   15.041(2)
_cell_volume                     817.4(7)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    1.8285
_exptl_crystal_density_diffrn    1.841
_exptl_crystal_F_000             455
_refine_ls_goodness_of_fit_ref   1.52
_refine_ls_number_reflns         2103
_refine_ls_R_factor_gt           0.044
_refine_ls_wR_factor_gt          0.065
_cod_data_source_file            Acta-Chem-Scand-1993-47-910.cif
_cod_data_source_block           1
_cod_database_code               1558998