LMucko/crystallography-open-database huggingface dataset:
Syntheses and Crystal Structures of Bis[2-(benzylamino)-4-methylpyridinato]trichlorotantalum(V) and Bis[2-(benzylamino)-6-methylpyridinato]trichlorotantalum(V)
Polamo, Mika; Leskela, Markku; Acta Chemica Scandinavica 51 (1997) 709–713; doi:10.3891/acta.chem.scand.51-0709

data_1557211
_publ_section_title
;
 Syntheses and Crystal Structures of
 Bis[2-(benzylamino)-4-methylpyridinato]trichlorotantalum(V) and
 Bis[2-(benzylamino)-6-methylpyridinato]trichlorotantalum(V)
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              709
_journal_page_last               713
_journal_paper_doi               10.3891/acta.chem.scand.51-0709
_journal_volume                  51
_journal_year                    1997
_chemical_formula_sum            'C26 H26 Cl3 N4 Ta'
_chemical_formula_weight         681.81
_chemical_name_common
;
Bis[2-(benzylamino)-4-methylpyridinato]trichlorotantalum(V)
;
_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                 93.35(4)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   10.577(7)
_cell_length_b                   23.018(11)
_cell_length_c                   11.102(4)
_cell_volume                     2698(2)
_diffrn_ambient_temperature      193
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    4.392
_exptl_crystal_density_diffrn    1.678
_exptl_crystal_F_000             1336
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_number_parameters     207
_refine_ls_number_reflns         2285
_refine_ls_R_factor_gt           0.0282
_refine_ls_wR_factor_gt          0.0747
_cod_data_source_file            Acta-Chem-Scand-1997-51-709-1.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1557211
Syntheses and Crystal Structures of Bis[2-(benzylamino)-4-methylpyridinato]trichlorotantalum(V) and Bis[2-(benzylamino)-6-methylpyridinato]trichlorotantalum(V)
Polamo, Mika; Leskela, Markku; Acta Chemica Scandinavica 51 (1997) 709–713; doi:10.3891/acta.chem.scand.51-0709

data_1557212
_publ_section_title
;
 Syntheses and Crystal Structures of
 Bis[2-(benzylamino)-4-methylpyridinato]trichlorotantalum(V) and
 Bis[2-(benzylamino)-6-methylpyridinato]trichlorotantalum(V)
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              709
_journal_page_last               713
_journal_paper_doi               10.3891/acta.chem.scand.51-0709
_journal_volume                  51
_journal_year                    1997
_chemical_formula_moiety         'C26 H26 Cl3 N4 Ta, C8 H10'
_chemical_formula_sum            'C34 H36 Cl3 N4 Ta'
_chemical_formula_weight         787.97
_chemical_name_common
;
Bis[2-(benzylamino)-6-methylpyridinato]trichlorotantalum(V)
;
_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                106.53(6)
_cell_angle_beta                 100.51(5)
_cell_angle_gamma                90.15(7)
_cell_formula_units_Z            2
_cell_length_a                   10.066(7)
_cell_length_b                   12.113(11)
_cell_length_c                   14.329(9)
_cell_volume                     1644(2)
_diffrn_ambient_temperature      193
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    3.616
_exptl_crystal_density_diffrn    1.592
_exptl_crystal_F_000             784
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_number_parameters     380
_refine_ls_number_reflns         5113
_refine_ls_R_factor_gt           0.0505
_refine_ls_wR_factor_gt          0.1372
_cod_data_source_file            Acta-Chem-Scand-1997-51-709-2.cif
_cod_data_source_block           2
_cod_database_code               1557212
X-Ray Crystal Structure of 1,2-Bis[bis(2-methylthiophenyl)phosphino]ethane
Laitinen, Riitta H.; Losonczi, Judit; Pursiainen, Jouni; Ahlgren, Markku; Acta Chemica Scandinavica 51 (1997) 804–806; doi:10.3891/acta.chem.scand.51-0804

data_1557216
_publ_section_title
;
 X-Ray Crystal Structure of
 1,2-Bis[bis(2-methylthiophenyl)phosphino]ethane
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              804
_journal_page_last               806
_journal_paper_doi               10.3891/acta.chem.scand.51-0804
_journal_volume                  51
_journal_year                    1997
_chemical_formula_sum            'C30 H32 P2 S4'
_chemical_formula_weight         582.77
_chemical_name_common
;
1,2-Bis[bis(2-methylthiophenyl)phosphino]ethane
;
_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                 112.95(2)
_cell_angle_gamma                90.
_cell_formula_units_Z            2
_cell_length_a                   13.586(3)
_cell_length_b                   7.729(2)
_cell_length_c                   15.570(5)
_cell_volume                     1505.5(7)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    0.425
_exptl_crystal_density_diffrn    1.286
_exptl_crystal_F_000             612
_refine_ls_goodness_of_fit_ref   1.31
_refine_ls_number_parameters     163
_refine_ls_number_reflns         2954
_refine_ls_R_factor_gt           0.040
_refine_ls_wR_factor_gt          0.056
_cod_data_source_file            Acta-Chem-Scand-1997-51-804.cif
_cod_data_source_block           1
_cod_original_cell_volume        1505.4(7)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1557216
Copper(II) Complex of the Tripodal Ligand Tris((benzimidazol-2-yl)methyl)amine and its Bonding to a Sulfur Ligand of Thiolate Character
Sletten, Jorunn; Grove, Hilde; Acta Chemica Scandinavica 51 (1997) 822–831; doi:10.3891/acta.chem.scand.51-0822

data_1557217
_publ_section_title
;
 Copper(II) Complex of the Tripodal Ligand
 Tris((benzimidazol-2-yl)methyl)amine and its Bonding to a Sulfur Ligand
 of Thiolate Character
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              822
_journal_page_last               831
_journal_paper_doi               10.3891/acta.chem.scand.51-0822
_journal_volume                  51
_journal_year                    1997
_chemical_formula_sum            'C26 H27 Cu N9 O7'
_chemical_formula_weight         641.12
_chemical_name_common
;
[Cu(tbima)(NO3)](NO3).C2H5OH
;
_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                86.05(1)
_cell_angle_beta                 77.71(1)
_cell_angle_gamma                86.89(1)
_cell_formula_units_Z            2
_cell_length_a                   9.529(2)
_cell_length_b                   10.140(1)
_cell_length_c                   14.423(2)
_cell_volume                     1357.3(4)
_diffrn_ambient_temperature      104
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    0.867
_refine_ls_goodness_of_fit_ref   1.749
_refine_ls_number_parameters     486
_refine_ls_number_reflns         3084
_refine_ls_R_factor_gt           0.046
_refine_ls_wR_factor_gt          0.051
_cod_data_source_file            Acta-Chem-Scand-1997-51-822-1.cif
_cod_data_source_block           1
_cod_depositor_comments
;
No thermal parameters in the paper
Uiso were fixed arbitrarily to 0.03
;
_cod_database_code               1557217
Copper(II) Complex of the Tripodal Ligand Tris((benzimidazol-2-yl)methyl)amine and its Bonding to a Sulfur Ligand of Thiolate Character
Sletten, Jorunn; Grove, Hilde; Acta Chemica Scandinavica 51 (1997) 822–831; doi:10.3891/acta.chem.scand.51-0822

data_1557218
_publ_section_title
;
 Copper(II) Complex of the Tripodal Ligand
 Tris((benzimidazol-2-yl)methyl)amine and its Bonding to a Sulfur Ligand
 of Thiolate Character
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              822
_journal_page_last               831
_journal_paper_doi               10.3891/acta.chem.scand.51-0822
_journal_volume                  51
_journal_year                    1997
_chemical_formula_sum            'C24 H23 Cu N9 O7'
_chemical_formula_weight         613.06
_chemical_name_common
;
[Cu(tbima)(N03)](NO3).H20
;
_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                96.31(2)
_cell_angle_beta                 96.93(1)
_cell_angle_gamma                97.08(1)
_cell_formula_units_Z            2
_cell_length_a                   9.791(3)
_cell_length_b                   9.644(3)
_cell_length_c                   13.622(4)
_cell_volume                     1256.9(7)
_diffrn_ambient_temperature      104
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    0.932
_refine_ls_goodness_of_fit_ref   1.542
_refine_ls_number_parameters     463
_refine_ls_number_reflns         3219
_refine_ls_R_factor_gt           0.035
_refine_ls_wR_factor_gt          0.044
_cod_data_source_file            Acta-Chem-Scand-1997-51-822-2.cif
_cod_data_source_block           2
_cod_depositor_comments
;
No thermal parameters in the paper
Uiso were fixed arbitrarily to 0.03
;
_cod_original_cell_volume        1256.9(6)
_cod_database_code               1557218
Copper(II) Complex of the Tripodal Ligand Tris((benzimidazol-2-yl)methyl)amine and its Bonding to a Sulfur Ligand of Thiolate Character
Sletten, Jorunn; Grove, Hilde; Acta Chemica Scandinavica 51 (1997) 822–831; doi:10.3891/acta.chem.scand.51-0822

data_1557219
_publ_section_title
;
 Copper(II) Complex of the Tripodal Ligand
 Tris((benzimidazol-2-yl)methyl)amine and its Bonding to a Sulfur Ligand
 of Thiolate Character
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              822
_journal_page_last               831
_journal_paper_doi               10.3891/acta.chem.scand.51-0822
_journal_volume                  51
_journal_year                    1997
_chemical_formula_sum            'C52 H53 Cu2 N21 O11 S'
_chemical_formula_weight         1307.31
_chemical_name_common
;
[Cu2(tbima)2(att)](N03)3.H20.C2H5OH
;
_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                103.05(2)
_cell_angle_beta                 108.82(3)
_cell_angle_gamma                93.21(2)
_cell_formula_units_Z            2
_cell_length_a                   13.339(5)
_cell_length_b                   14.151(4)
_cell_length_c                   16.232(6)
_cell_volume                     2797.5(18)
_diffrn_ambient_temperature      107
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    0.876
_refine_ls_goodness_of_fit_ref   1.777
_refine_ls_number_parameters     783
_refine_ls_number_reflns         7305
_refine_ls_R_factor_gt           0.044
_refine_ls_wR_factor_gt          0.050
_cod_data_source_file            Acta-Chem-Scand-1997-51-822-3.cif
_cod_data_source_block           3
_cod_depositor_comments
;
No thermal parameters in the paper
Uiso were fixed arbitrarily to 0.03
;
_cod_original_cell_volume        2797(2)
_cod_database_code               1557219
Synthesis and Crystal Structure of a Compound with Three [24.31]Adamanzanecopper(II) Species Coordinated to One Carbonate Ion, mu3-Carbonatotris{1,4,7,10-tetraazabicyclo[5.5.3]pentadecanecopper(II)} Perchlorate Dihydrate.
Springborg, Johan; Glerup, Jorgen; Sotofte, Inger; Acta Chemica Scandinavica 51 (1997) 832–838; doi:10.3891/acta.chem.scand.51-0832

data_1557258
_publ_section_title
;
 Synthesis and Crystal Structure of a Compound with Three
 [24.31]Adamanzanecopper(II) Species Coordinated to One Carbonate Ion,
 mu3-Carbonatotris{1,4,7,10-tetraazabicyclo[5.5.3]pentadecanecopper(II)}
 Perchlorate Dihydrate.
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              832
_journal_page_last               838
_journal_paper_doi               10.3891/acta.chem.scand.51-0832
_journal_volume                  51
_journal_year                    1997
_chemical_formula_sum            'C34 H76 Cl4 Cu3 N12 O21'
_chemical_formula_weight         1321.49
_chemical_name_common
;
mu3-Carbonatotris{1,4,7,10-tetraazabicyclo[5.5.3]pentadecanecopper(II)} 
;
_space_group_IT_number           189
_space_group_name_Hall           'P -6 -2'
_space_group_name_H-M_alt        'P -6 2 m'
_symmetry_cell_setting           hexagonal
_symmetry_Int_Tables_number      189
_symmetry_space_group_name_Hall  'P -6 -2'
_symmetry_space_group_name_H-M   'P -6 2 m'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                120.
_cell_formula_units_Z            1
_cell_length_a                   13.093(3)
_cell_length_b                   13.093(3)
_cell_length_c                   8.631(2)
_cell_volume                     1281.4(5)
_diffrn_ambient_temperature      120
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    4.13
_exptl_crystal_density_diffrn    1.83
_exptl_crystal_F_000             687
_refine_ls_goodness_of_fit_ref   1.20
_refine_ls_number_parameters     101
_refine_ls_number_reflns         903
_refine_ls_R_factor_gt           0.0409
_refine_ls_wR_factor_gt          0.0982
_cod_data_source_file            Acta-Chem-Scand-1997-51-832.cif
_cod_data_source_block           1
_cod_original_formula_sum        'C34 H76 N12 Cu3 Cl4 O21'
_cod_database_code               1557258
Regiochemistry of the Reaction between Dibenzothiophene Radical Cation and Nucleophiles or Nitrogen Dioxide
Butts, Craig P.; Eberson, Lennart; Hartshorn, Michael P.; Radner, Finn; Robinson, Ward T.; Wood, Bryan R.; Acta Chemica Scandinavica 51 (1997) 839–848; doi:10.3891/acta.chem.scand.51-0839

data_1557259
_publ_section_title
;
 Regiochemistry of the Reaction between Dibenzothiophene Radical Cation
 and Nucleophiles or Nitrogen Dioxide
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              839
_journal_page_last               848
_journal_paper_doi               10.3891/acta.chem.scand.51-0839
_journal_volume                  51
_journal_year                    1997
_chemical_formula_sum            'C13 H9 N3 O7 S'
_chemical_formula_weight         351.29
_chemical_name_common
;
r-1-Hydroxy-c-4-trinitromethy1-1,4-dihydrodibenzothiophene
;
_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                 128.94(1)
_cell_angle_gamma                90.
_cell_formula_units_Z            16
_cell_length_a                   29.207(4)
_cell_length_b                   12.714(2)
_cell_length_c                   19.984(3)
_cell_volume                     5771.9(17)
_diffrn_ambient_temperature      148
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    0.268
_refine_ls_number_reflns         2437
_refine_ls_R_factor_gt           0.031
_refine_ls_wR_factor_gt          0.070
_cod_data_source_file            Acta-Chem-Scand-1997-51-839.cif
_cod_data_source_block           1
_cod_original_cell_volume        5772.9(17)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1557259
Crystal Structures and Nitrosation Reactions of Triamminetriazido Complexes of Chromium(III)
Dossing, Anders; Engberg, Pernille; Hazell, Rita; Acta Chemica Scandinavica 51 (1997) 849–854; doi:10.3891/acta.chem.scand.51-0849

data_1557260
_publ_section_title
;
 Crystal Structures and Nitrosation Reactions of Triamminetriazido
 Complexes of Chromium(III)
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              849
_journal_page_last               854
_journal_paper_doi               10.3891/acta.chem.scand.51-0849
_journal_volume                  51
_journal_year                    1997
_chemical_formula_sum            'Cr H9 N12'
_chemical_formula_weight         229.18
_chemical_name_common
;
mer-[Cr(NH3)3(N3)3}
;
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      1
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_cell_angle_alpha                93.58(1)
_cell_angle_beta                 101.37(2)
_cell_angle_gamma                81.3(2)
_cell_formula_units_Z            2
_cell_length_a                   7.661(2)
_cell_length_b                   10.190(3)
_cell_length_c                   5.807(2)
_cell_volume                     439.1(3)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    1.252
_exptl_crystal_density_diffrn    1.731
_refine_ls_goodness_of_fit_ref   4.11
_refine_ls_number_parameters     233
_refine_ls_number_reflns         2559
_refine_ls_R_factor_gt           0.054
_refine_ls_wR_factor_gt          0.067
_cod_data_source_file            Acta-Chem-Scand-1997-51-849-1.cif
_cod_data_source_block           1
_cod_original_cell_volume        439.5(2)
_cod_original_formula_sum        'H9 Cr N12'
_cod_database_code               1557260
Crystal Structures and Nitrosation Reactions of Triamminetriazido Complexes of Chromium(III)
Dossing, Anders; Engberg, Pernille; Hazell, Rita; Acta Chemica Scandinavica 51 (1997) 849–854; doi:10.3891/acta.chem.scand.51-0849

data_1557261
_publ_section_title
;
 Crystal Structures and Nitrosation Reactions of Triamminetriazido
 Complexes of Chromium(III)
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              849
_journal_page_last               854
_journal_paper_doi               10.3891/acta.chem.scand.51-0849
_journal_volume                  51
_journal_year                    1997
_chemical_formula_sum            'Cr H9 N12'
_chemical_formula_weight         229.18
_chemical_name_common
;
fac-[Cr(NH3)3(N3)3}
;
_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                96.444(9)
_cell_angle_beta                 112.496(7)
_cell_angle_gamma                88.31(1)
_cell_formula_units_Z            2
_cell_length_a                   7.515(1)
_cell_length_b                   9.759(2)
_cell_length_c                   6.5665(9)
_cell_volume                     442.08(13)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    1.245
_exptl_crystal_density_diffrn    1.721
_refine_ls_goodness_of_fit_ref   1.371
_refine_ls_number_parameters     154
_refine_ls_number_reflns         2073
_refine_ls_R_factor_gt           0.040
_refine_ls_wR_factor_gt          0.051
_cod_data_source_file            Acta-Chem-Scand-1997-51-849-2.cif
_cod_data_source_block           2
_cod_original_formula_sum        'H9 Cr N12'
_cod_database_code               1557261
Crystal Structures of Hexaaquamagnesium Diliturate Dihydrate, Mg(H2O)6(2+)(C4H2N3O5-)2.2H2O and the Isomorphous Calcium Salt
Simonsen, Ole; Acta Chemica Scandinavica 51 (1997) 861–864; doi:10.3891/acta.chem.scand.51-0861

data_1557265
_publ_section_title
;
 Crystal Structures of Hexaaquamagnesium Diliturate Dihydrate,
 Mg(H2O)6(2+)(C4H2N3O5-)2.2H2O and the Isomorphous Calcium Salt
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              861
_journal_page_last               864
_journal_paper_doi               10.3891/acta.chem.scand.51-0861
_journal_volume                  51
_journal_year                    1997
_chemical_formula_moiety         '2(C4 H2 N3 O5), Mg (H2 O)6, 2(H2 O)'
_chemical_formula_sum            'C8 H20 Mg N6 O18'
_chemical_formula_weight         512.581
_chemical_name_common
;
Hexaaquamagnesium Diliturate Dihydrate
;
_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                 97.86(1)
_cell_angle_gamma                90.
_cell_formula_units_Z            2
_cell_length_a                   12.039(1)
_cell_length_b                   12.096(1)
_cell_length_c                   6.741(2)
_cell_volume                     972.4(3)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    0.1878
_exptl_crystal_density_diffrn    1.751
_refine_ls_number_parameters     181
_refine_ls_number_reflns         2112
_refine_ls_R_factor_gt           0.044
_refine_ls_wR_factor_gt          0.036
_cod_data_source_file            Acta-Chem-Scand-1997-51-861-1.cif
_cod_data_source_block           1
_cod_original_cell_volume        972.4(5)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1557265