LMucko/crystallography-open-database huggingface dataset:
The effect of hydrogen bonding on the structures of uracil and some methyl derivatives studied by experiment and theory
Gustavo Portalone; Luigi Bencivenni; Marcello Colapietro; Andrea Pieretti; Fabio Ramondo; Acta Chemica Scandinavica 53 (1999) 57–68; doi:

data_1518688
_publ_section_title
;
 The effect of hydrogen bonding on the structures of uracil and some
 methyl derivatives studied by experiment and theory
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              57
_journal_page_last               68
_journal_volume                  53
_journal_year                    1999
_chemical_formula_sum            'C5 H6 N2 O2'
_chemical_formula_weight         126.115
_chemical_name_common            thymine
_space_group_IT_number           14
_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                 104.92(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.889(7)
_cell_length_b                   6.852(3)
_cell_length_c                   6.784(3)
_cell_volume                     578.9(5)
_diffrn_ambient_temperature      298
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    0.114
_exptl_crystal_density_diffrn    1.447
_exptl_crystal_F_000             264
_refine_ls_number_parameters     100
_refine_ls_number_reflns         604
_refine_ls_R_factor_gt           0.0458
_refine_ls_wR_factor_gt          0.0637
_cod_data_source_file            Acta-Chem-Scand-1999-53-57-68.cif
_cod_data_source_block           thymine
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1518688
Neutron powder diffraction study of the dehydration of zeolite N
Norlund Christensen, A.; Fjellvag, H.; Acta Chemica Scandinavica 53 (1999) 85–89; doi:

data_1518706
_publ_section_title
;
 Neutron powder diffraction study of the dehydration of zeolite N
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              85
_journal_page_last               89
_journal_volume                  53
_journal_year                    1999
_chemical_formula_sum            'Al10 Cl2 H16 K12 O48 Si10'
_chemical_formula_weight         1874.93
_space_group_IT_number           23
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      23
_symmetry_space_group_name_Hall  'I 2 2'
_symmetry_space_group_name_H-M   'I 2 2 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   9.880(1)
_cell_length_b                   9.877(1)
_cell_length_c                   13.064(1)
_cell_volume                     1274.8(2)
_diffrn_ambient_temperature      5
_diffrn_radiation_probe          neutron
_diffrn_radiation_wavelength     1.5938
_exptl_crystal_density_diffrn    2.286
_pd_proc_ls_prof_R_factor        0.034
_pd_proc_ls_prof_wR_factor       0.045
_cod_data_source_file            Acta-Chem-Scand-1999-53-85-89-1.cif
_cod_data_source_block           zeolite-N-5K
_cod_depositor_comments
;
Rietveld refinement, software GSAS
No thermal parameter given, Biso arbitrarily set to 0.5
;
_cod_original_cell_volume        1274.9(2)
_cod_original_formula_sum        'H16 Al10 Cl2 K12 O48 Si10'
_cod_database_code               1518706
Neutron powder diffraction study of the dehydration of zeolite N
Norlund Christensen, A.; Fjellvag, H.; Acta Chemica Scandinavica 53 (1999) 85–89; doi:

data_1518707
_publ_section_title
;
 Neutron powder diffraction study of the dehydration of zeolite N
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              85
_journal_page_last               89
_journal_volume                  53
_journal_year                    1999
_chemical_formula_sum            'Al10 Cl2 H16 K12 O48 Si10'
_chemical_formula_weight         1874.93
_space_group_IT_number           23
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      23
_symmetry_space_group_name_Hall  'I 2 2'
_symmetry_space_group_name_H-M   'I 2 2 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   9.779(1)
_cell_length_b                   9.743(1)
_cell_length_c                   13.142(1)
_cell_volume                     1252.1(2)
_diffrn_ambient_temperature      623
_diffrn_radiation_probe          neutron
_diffrn_radiation_wavelength     1.5938
_exptl_crystal_density_diffrn    2.226
_pd_proc_ls_prof_R_factor        0.042
_pd_proc_ls_prof_wR_factor       0.057
_cod_data_source_file            Acta-Chem-Scand-1999-53-85-89-2.cif
_cod_data_source_block           zeolite-N-623K
_cod_depositor_comments
;
Rietveld refinement, software GSAS
No thermal parameter given, Biso arbitrarily set to 2.0
;
_cod_original_formula_sum        'H16 Al10 Cl2 K12 O48 Si10'
_cod_database_code               1518707
Preparation and characterization of lanthanides(III) complexes with polybenzimidazole ligands. Crystal structure of bis[tris(N-methyl-1-benzimidazol-2-yl)-amine]lanthanum(III) perchlorate monoacetonitrile solvate
Liu Jiacheng; Song Zhigang; Wang Liufang; Zhuang Jinzhong; Huang Xiaoying; Acta Chemica Scandinavica 53 (1999) 90–94; doi:

data_1518708
_publ_section_title
;
 Preparation and characterization of lanthanides(III) complexes with
 polybenzimidazole ligands. Crystal structure of
 bis[tris(N-methyl-1-benzimidazol-2-yl)-amine]lanthanum(III) perchlorate
 monoacetonitrile solvate
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              90
_journal_page_last               94
_journal_volume                  53
_journal_year                    1999
_chemical_formula_sum            'C56 H57 Cl3 La N15 O12'
_chemical_formula_weight         1377.42
_space_group_IT_number           19
_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                   12.882(4)
_cell_length_b                   21.100(6)
_cell_length_c                   22.706(6)
_cell_volume                     6172(3)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    0.893
_exptl_crystal_density_diffrn    1.48
_exptl_crystal_F_000             2808
_refine_ls_number_reflns         4312
_refine_ls_R_factor_gt           0.060
_refine_ls_wR_factor_gt          0.065
_cod_data_source_file            Acta-Chem-Scand-1999-53-90-94.cif
_cod_data_source_block           La
_cod_database_code               1518708
Crystal Structure of Calcium Heptaammine Hexasulfide, Ca(NH3)7S6
Schimek, George L.; Drake, Greg W.; Kolis, Joseph W.; Acta Chemica Scandinavica 53 (1999) 145–148; doi:

data_1518709
_publ_section_title
;
 Crystal Structure of Calcium Heptaammine Hexasulfide, Ca(NH3)7S6
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              145
_journal_page_last               148
_journal_volume                  53
_journal_year                    1999
_chemical_formula_sum            'Ca H21 N7 S6'
_chemical_formula_weight         351.7
_space_group_IT_number           14
_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                 93.53(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.143(6)
_cell_length_b                   11.815(7)
_cell_length_c                   11.505(5)
_cell_volume                     1647.5(15)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    1.125
_exptl_crystal_density_diffrn    1.418
_refine_ls_number_parameters     128
_refine_ls_number_reflns         1157
_refine_ls_R_factor_gt           0.0423
_refine_ls_wR_factor_gt          0.0412
_cod_data_source_file            Acta-Chem-Scand-1999-53-145-148.cif
_cod_data_source_block           Ca(NH3)7S6
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'H21 Ca N7 S6'
_cod_database_code               1518709
Crystal Structure of Tri-mu-hydroxobis[(1,4,7-trimethyl-1,4,7-triazacyclononane)chromium(III)] Dithionate Tetrahydrate
Kalsbeek, Nicoline; Larsen, Sine; Acta Chemica Scandinavica 53 (1999) 149–154; doi:

data_1518710
_publ_section_title
;
 Crystal Structure of
 Tri-mu-hydroxobis[(1,4,7-trimethyl-1,4,7-triazacyclononane)chromium(III)]
 Dithionate Tetrahydrate
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              149
_journal_page_last               154
_journal_volume                  53
_journal_year                    1999
_chemical_formula_sum            'C18 H53 Cr2 N6 O16 S3'
_chemical_formula_weight         809.84
_space_group_IT_number           14
_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                 91.1(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.420(2)
_cell_length_b                   20.526(5)
_cell_length_c                   18.877(3)
_cell_volume                     3261.9(12)
_diffrn_ambient_temperature      105
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    0.936
_exptl_crystal_density_diffrn    1.649
_refine_ls_number_parameters     618
_refine_ls_number_reflns         9493
_refine_ls_R_factor_gt           0.0313
_refine_ls_wR_factor_gt          0.0911
_cod_data_source_file            Acta-Chem-Scand-1999-53-149-154.cif
_cod_data_source_block           C18H53Cr2
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1518710
A study of cubic bismuth oxides of the type Bi(26-x)MxO(40-delta) (M = Ti, Mn, Fe, Co, Ni or Pb) related to gamma-Bi2O3
Rangavittal, N; Guru Row, T. N.; Rao, C. N. R.; European Journal of Solid State and Inorganic Chemistry 31 (1994) 409–422; doi:

data_4030656
_publ_section_title
;
 A study of cubic bismuth oxides of the type Bi(26-x)MxO(40-delta) (M =
 Ti, Mn, Fe, Co, Ni or Pb) related to gamma-Bi2O3
;
_journal_name_full
'European Journal of Solid State and Inorganic Chemistry'
_journal_page_first              409
_journal_page_last               422
_journal_volume                  31
_journal_year                    1994
_chemical_formula_sum            'Bi24 O40 Ti2'
_chemical_formula_weight         5751.24
_space_group_IT_number           197
_symmetry_cell_setting           cubic
_symmetry_Int_Tables_number      197
_symmetry_space_group_name_Hall  'I 2 2 3'
_symmetry_space_group_name_H-M   'I 2 3'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   10.202(5)
_cell_length_b                   10.202(5)
_cell_length_c                   10.202(5)
_cell_volume                     1061.8(9)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_exptl_crystal_density_diffrn    8.994
_pd_proc_ls_prof_R_factor        0.1011
_pd_proc_ls_prof_wR_factor       0.1380
_refine_ls_R_I_factor            0.0781
_cod_data_source_file            EJSSIC-1994-31-409-422-1.cif
_cod_data_source_block           1
_cod_depositor_comments
;
Rietveld refinements
Ti-O3 distances make not sense
;
_cod_original_cell_volume        1061.8(16)
_cod_original_formula_sum        'Bi24 Ti2 O40'
_cod_database_code               4030656
A study of cubic bismuth oxides of the type Bi(26-x)MxO(40-delta) (M = Ti, Mn, Fe, Co, Ni or Pb) related to gamma-Bi2O3
Rangavittal, N; Guru Row, T. N.; Rao, C. N. R.; European Journal of Solid State and Inorganic Chemistry 31 (1994) 409–422; doi:

data_4030657
_publ_section_title
;
 A study of cubic bismuth oxides of the type Bi(26-x)MxO(40-delta) (M =
 Ti, Mn, Fe, Co, Ni or Pb) related to gamma-Bi2O3
;
_journal_name_full
'European Journal of Solid State and Inorganic Chemistry'
_journal_page_first              409
_journal_page_last               422
_journal_volume                  31
_journal_year                    1994
_chemical_formula_sum            'Bi16.3 Co8.9 O40'
_chemical_formula_weight         4570.86
_space_group_IT_number           197
_symmetry_cell_setting           cubic
_symmetry_Int_Tables_number      197
_symmetry_space_group_name_Hall  'I 2 2 3'
_symmetry_space_group_name_H-M   'I 2 3'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   10.199(1)
_cell_length_b                   10.199(1)
_cell_length_c                   10.199(1)
_cell_volume                     1060.90(18)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_exptl_crystal_density_diffrn    7.161
_pd_proc_ls_prof_R_factor        0.0666
_pd_proc_ls_prof_wR_factor       0.0873
_refine_ls_R_I_factor            0.1125
_cod_data_source_file            EJSSIC-1994-31-409-422-10.cif
_cod_data_source_block           10
_cod_depositor_comments
;
Rietveld refinements
;
_cod_original_cell_volume        1060.9(3)
_cod_database_code               4030657
A study of cubic bismuth oxides of the type Bi(26-x)MxO(40-delta) (M = Ti, Mn, Fe, Co, Ni or Pb) related to gamma-Bi2O3
Rangavittal, N; Guru Row, T. N.; Rao, C. N. R.; European Journal of Solid State and Inorganic Chemistry 31 (1994) 409–422; doi:

data_4030658
_publ_section_title
;
 A study of cubic bismuth oxides of the type Bi(26-x)MxO(40-delta) (M =
 Ti, Mn, Fe, Co, Ni or Pb) related to gamma-Bi2O3
;
_journal_name_full
'European Journal of Solid State and Inorganic Chemistry'
_journal_page_first              409
_journal_page_last               422
_journal_volume                  31
_journal_year                    1994
_chemical_formula_sum            'Bi12.2 Co12.8 O40'
_chemical_formula_weight         3943.88
_space_group_IT_number           197
_symmetry_cell_setting           cubic
_symmetry_Int_Tables_number      197
_symmetry_space_group_name_Hall  'I 2 2 3'
_symmetry_space_group_name_H-M   'I 2 3'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   10.190(1)
_cell_length_b                   10.190(1)
_cell_length_c                   10.190(1)
_cell_volume                     1058.09(18)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_exptl_crystal_density_diffrn    6.202
_pd_proc_ls_prof_R_factor        0.0591
_pd_proc_ls_prof_wR_factor       0.0769
_refine_ls_R_I_factor            0.1351
_cod_data_source_file            EJSSIC-1994-31-409-422-11.cif
_cod_data_source_block           11
_cod_depositor_comments
;
Rietveld refinements
;
_cod_original_cell_volume        1058.1(3)
_cod_database_code               4030658
A study of cubic bismuth oxides of the type Bi(26-x)MxO(40-delta) (M = Ti, Mn, Fe, Co, Ni or Pb) related to gamma-Bi2O3
Rangavittal, N; Guru Row, T. N.; Rao, C. N. R.; European Journal of Solid State and Inorganic Chemistry 31 (1994) 409–422; doi:

data_4030659
_publ_section_title
;
 A study of cubic bismuth oxides of the type Bi(26-x)MxO(40-delta) (M =
 Ti, Mn, Fe, Co, Ni or Pb) related to gamma-Bi2O3
;
_journal_name_full
'European Journal of Solid State and Inorganic Chemistry'
_journal_page_first              409
_journal_page_last               422
_journal_volume                  31
_journal_year                    1994
_chemical_formula_sum            'Bi10.1 Co15.9 O40'
_chemical_formula_weight         3687.71
_space_group_IT_number           197
_symmetry_cell_setting           cubic
_symmetry_Int_Tables_number      197
_symmetry_space_group_name_Hall  'I 2 2 3'
_symmetry_space_group_name_H-M   'I 2 3'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   10.138(2)
_cell_length_b                   10.138(2)
_cell_length_c                   10.138(2)
_cell_volume                     1042.0(4)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_exptl_crystal_density_diffrn    5.872
_pd_proc_ls_prof_R_factor        0.0759
_pd_proc_ls_prof_wR_factor       0.1016
_refine_ls_R_I_factor            0.1866
_cod_data_source_file            EJSSIC-1994-31-409-422-12.cif
_cod_data_source_block           12
_cod_depositor_comments
;
Rietveld refinements
;
_cod_original_cell_volume        1042.0(6)
_cod_database_code               4030659
A study of cubic bismuth oxides of the type Bi(26-x)MxO(40-delta) (M = Ti, Mn, Fe, Co, Ni or Pb) related to gamma-Bi2O3
Rangavittal, N; Guru Row, T. N.; Rao, C. N. R.; European Journal of Solid State and Inorganic Chemistry 31 (1994) 409–422; doi:

data_4030660
_publ_section_title
;
 A study of cubic bismuth oxides of the type Bi(26-x)MxO(40-delta) (M =
 Ti, Mn, Fe, Co, Ni or Pb) related to gamma-Bi2O3
;
_journal_name_full
'European Journal of Solid State and Inorganic Chemistry'
_journal_page_first              409
_journal_page_last               422
_journal_volume                  31
_journal_year                    1994
_chemical_formula_sum            'Bi24 Mn2 O40'
_chemical_formula_weight         5765.38
_space_group_IT_number           197
_symmetry_cell_setting           cubic
_symmetry_Int_Tables_number      197
_symmetry_space_group_name_Hall  'I 2 2 3'
_symmetry_space_group_name_H-M   'I 2 3'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   10.230(7)
_cell_length_b                   10.230(7)
_cell_length_c                   10.230(7)
_cell_volume                     1070.6(13)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_exptl_crystal_density_diffrn    8.939
_pd_proc_ls_prof_R_factor        0.1035
_pd_proc_ls_prof_wR_factor       0.1420
_refine_ls_R_I_factor            0.1090
_cod_data_source_file            EJSSIC-1994-31-409-422-2.cif
_cod_data_source_block           2
_cod_depositor_comments
;
Rietveld refinements
;
_cod_original_cell_volume        1071(2)
_cod_database_code               4030660
A study of cubic bismuth oxides of the type Bi(26-x)MxO(40-delta) (M = Ti, Mn, Fe, Co, Ni or Pb) related to gamma-Bi2O3
Rangavittal, N; Guru Row, T. N.; Rao, C. N. R.; European Journal of Solid State and Inorganic Chemistry 31 (1994) 409–422; doi:

data_4030661
_publ_section_title
;
 A study of cubic bismuth oxides of the type Bi(26-x)MxO(40-delta) (M =
 Ti, Mn, Fe, Co, Ni or Pb) related to gamma-Bi2O3
;
_journal_name_full
'European Journal of Solid State and Inorganic Chemistry'
_journal_page_first              409
_journal_page_last               422
_journal_volume                  31
_journal_year                    1994
_chemical_formula_sum            'Bi25 Fe O40'
_chemical_formula_weight         5920.33
_space_group_IT_number           197
_symmetry_cell_setting           cubic
_symmetry_Int_Tables_number      197
_symmetry_space_group_name_Hall  'I 2 2 3'
_symmetry_space_group_name_H-M   'I 2 3'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   10.210(5)
_cell_length_b                   10.210(5)
_cell_length_c                   10.210(5)
_cell_volume                     1064.3(9)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_exptl_crystal_density_diffrn    9.236
_pd_proc_ls_prof_R_factor        0.096
_pd_proc_ls_prof_wR_factor       0.1265
_refine_ls_R_I_factor            0.0816
_cod_data_source_file            EJSSIC-1994-31-409-422-3.cif
_cod_data_source_block           3
_cod_depositor_comments
;
Rietveld refinements
;
_cod_original_cell_volume        1064.3(16)
_cod_database_code               4030661
A study of cubic bismuth oxides of the type Bi(26-x)MxO(40-delta) (M = Ti, Mn, Fe, Co, Ni or Pb) related to gamma-Bi2O3
Rangavittal, N; Guru Row, T. N.; Rao, C. N. R.; European Journal of Solid State and Inorganic Chemistry 31 (1994) 409–422; doi:

data_4030662
_publ_section_title
;
 A study of cubic bismuth oxides of the type Bi(26-x)MxO(40-delta) (M =
 Ti, Mn, Fe, Co, Ni or Pb) related to gamma-Bi2O3
;
_journal_name_full
'European Journal of Solid State and Inorganic Chemistry'
_journal_page_first              409
_journal_page_last               422
_journal_volume                  31
_journal_year                    1994
_chemical_formula_sum            'Bi24 O40 Pb2'
_chemical_formula_weight         6069.91
_space_group_IT_number           197
_symmetry_cell_setting           cubic
_symmetry_Int_Tables_number      197
_symmetry_space_group_name_Hall  'I 2 2 3'
_symmetry_space_group_name_H-M   'I 2 3'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   10.292(8)
_cell_length_b                   10.292(8)
_cell_length_c                   10.292(8)
_cell_volume                     1090.2(15)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_exptl_crystal_density_diffrn    9.250
_pd_proc_ls_prof_R_factor        0.092
_pd_proc_ls_prof_wR_factor       0.1392
_refine_ls_R_I_factor            0.1035
_cod_data_source_file            EJSSIC-1994-31-409-422-4.cif
_cod_data_source_block           4
_cod_depositor_comments
;
Rietveld refinements
;
_cod_original_cell_volume        1090(3)
_cod_database_code               4030662