LMucko/crystallography-open-database huggingface dataset:
Isomorphous substitution in non-linear optical KTiOPO4: powder diffraction studies of K0.5Rb0.5SnOPO4, K0.5Na0.5Ti0.5Sn0.5OPO4, Na0.5Rb0.5Ti0.5Sn0.5OPO4 and K0.5Rb0.5Ti0.5Sn0.5OPO4
Crennel, Susan J.; Cheetham, Anthony K.; Kaduk, James, A.; Jarman, Richard H.; Journal of Materials Chemistry 2 (1992) 785–792; doi:10.1039/JM9920200785

data_7227627
_publ_section_title
;
 Isomorphous substitution in non-linear optical KTiOPO4: powder
 diffraction studies of K0.5Rb0.5SnOPO4, K0.5Na0.5Ti0.5Sn0.5OPO4,
 Na0.5Rb0.5Ti0.5Sn0.5OPO4 and K0.5Rb0.5Ti0.5Sn0.5OPO4
;
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              785
_journal_page_last               792
_journal_paper_doi               10.1039/JM9920200785
_journal_volume                  2
_journal_year                    1992
_chemical_formula_sum            'Na0.5 O5 P Rb0.5 Sn0.5 Ti0.5'
_chemical_formula_weight         248.488
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      33
_symmetry_space_group_name_Hall  'P -2ac -2n'
_symmetry_space_group_name_H-M   'P n 21 a'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            8
_cell_length_a                   13.1435(5)
_cell_length_b                   10.6433(3)
_cell_length_c                   6.5478(3)
_cell_volume                     915.97(6)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_exptl_crystal_density_diffrn    3.604
_pd_proc_ls_prof_R_factor        0.0621
_pd_proc_ls_prof_wR_expected     0.0224
_pd_proc_ls_prof_wR_factor       0.0857
_refine_ls_R_Fsqd_factor         0.1155
_cod_data_source_file            J-Mater-Chem-1992-2-785-792-3.cif
_cod_data_source_block           '"'
_cod_depositor_comments
;
Joint Rietveld analysis of time-of-flight neutron and
X-ray posder diffraction data
Neutron R values from 3 data banks:
Rp = 0.0310; Rwp = 0.0444; RF = 0.0691; Rexp = 0.0173
Rp = 0.0314; Rwp = 0.0433; RF = 0.0402; Rexp = 0.0166
Rp = 0.0426; Rwp = 0.0571; RF = 0.0596; Rexp = 0.0281
;
_cod_original_cell_volume        915.97(4)
_cod_database_code               7227627
Isomorphous substitution in non-linear optical KTiOPO4: powder diffraction studies of K0.5Rb0.5SnOPO4, K0.5Na0.5Ti0.5Sn0.5OPO4, Na0.5Rb0.5Ti0.5Sn0.5OPO4 and K0.5Rb0.5Ti0.5Sn0.5OPO4
Crennel, Susan J.; Cheetham, Anthony K.; Kaduk, James, A.; Jarman, Richard H.; Journal of Materials Chemistry 2 (1992) 785–792; doi:10.1039/JM9920200785

data_7227628
_publ_section_title
;
 Isomorphous substitution in non-linear optical KTiOPO4: powder
 diffraction studies of K0.5Rb0.5SnOPO4, K0.5Na0.5Ti0.5Sn0.5OPO4,
 Na0.5Rb0.5Ti0.5Sn0.5OPO4 and K0.5Rb0.5Ti0.5Sn0.5OPO4
;
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              785
_journal_page_last               792
_journal_paper_doi               10.1039/JM9920200785
_journal_volume                  2
_journal_year                    1992
_chemical_formula_sum            'K0.5 O5 P Rb0.5 Sn0.5 Ti0.5'
_chemical_formula_weight         256.542
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      33
_symmetry_space_group_name_Hall  'P -2ac -2n'
_symmetry_space_group_name_H-M   'P n 21 a'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            8
_cell_length_a                   13.0440(5)
_cell_length_b                   10.6304(4)
_cell_length_c                   6.4961(3)
_cell_volume                     900.77(6)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_exptl_crystal_density_diffrn    3.783
_pd_proc_ls_prof_R_factor        0.0814
_pd_proc_ls_prof_wR_expected     0.1227
_pd_proc_ls_prof_wR_factor       0.1090
_refine_ls_R_Fsqd_factor         0.0747
_cod_data_source_file            J-Mater-Chem-1992-2-785-792-4.cif
_cod_data_source_block           4
_cod_depositor_comments
;
Joint Rietveld analysis of time-of-flight neutron and
X-ray posder diffraction data
Neutron R values from 3 data banks:
Rp = 0.0331; Rwp = 0.0491; RF = 0.0477; Rexp = 0.0178
Rp = 0.0339; Rwp = 0.0492; RF = 0.02292 Rexp = 0.0171
Rp = 0.0386; Rwp = 0.0587; RF = 0.0254; Rexp = 0.0291
;
_cod_original_cell_volume        900.8(1)
_cod_database_code               7227628
Borates‒Crystal Structures of Prospective Nonlinear Optical Materials: High Anisotropy of the Thermal Expansion Caused by Anharmonic Atomic Vibrations
Bubnova, Rimma; Volkov, Sergey; Barbara Albert; Filatov, Stanislav; Crystals 7 (2017) 93–; doi:10.3390/cryst7030093

data_3000099
_publ_section_title
;
 Borates--Crystal Structures of Prospective Nonlinear Optical Materials:
 High Anisotropy of the Thermal Expansion Caused by Anharmonic Atomic
 Vibrations
;
_journal_issue                   3
_journal_name_full               Crystals
_journal_page_first              93
_journal_paper_doi               10.3390/cryst7030093
_journal_volume                  7
_journal_year                    2017
_chemical_formula_sum            'B2 Ba O4'
_chemical_formula_weight         223
_space_group_IT_number           161
_symmetry_cell_setting           trigonal
_symmetry_Int_Tables_number      161
_symmetry_space_group_name_Hall  'R 3 -2"c'
_symmetry_space_group_name_H-M   'R 3 c :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            54
_cell_length_a                   12.5517(19)
_cell_length_b                   12.5517(19)
_cell_length_c                   12.985(3)
_cell_measurement_temperature    693
_cell_volume                     1771.6(6)
_diffrn_ambient_temperature      693
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    29.849
_exptl_crystal_density_diffrn    11.2842
_cod_data_source_file            b-BaB2O4_693.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_diffrn_radiation_probe' value 'X-ray' changed to 'x-ray' according
to the built-in table from CIF Core dictionary named 'cif_core.dic'
version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 4624 2016-04-14 12:54:50Z antanas 

 Released structure into public domain as published material.

 Antanas Vaitkus,
 2021-05-18
;
_cod_original_cell_volume        1771.7(5)
_cod_original_sg_symbol_Hall     'R 3;-2"c'
_cod_original_sg_symbol_H-M      'R 3 c'
_cod_original_formula_sum        'B2 Ba1 O4'
_cod_database_code               3000099
Borates‒Crystal Structures of Prospective Nonlinear Optical Materials: High Anisotropy of the Thermal Expansion Caused by Anharmonic Atomic Vibrations
Bubnova, Rimma; Volkov, Sergey; Barbara Albert; Filatov, Stanislav; Crystals 7 (2017) 93–; doi:10.3390/cryst7030093

data_3000106
_publ_section_title
;
 Borates--Crystal Structures of Prospective Nonlinear Optical Materials:
 High Anisotropy of the Thermal Expansion Caused by Anharmonic Atomic
 Vibrations
;
_journal_issue                   3
_journal_name_full               Crystals
_journal_page_first              93
_journal_paper_doi               10.3390/cryst7030093
_journal_volume                  7
_journal_year                    2017
_chemical_absolute_configuration .
_chemical_formula_sum            'B2 Ba O4'
_chemical_formula_weight         223
_space_group_IT_number           167
_symmetry_cell_setting           trigonal
_symmetry_Int_Tables_number      167
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            54
_cell_length_a                   7.242(6)
_cell_length_b                   7.242(6)
_cell_length_c                   39.250(2)
_cell_measurement_temperature    673
_cell_volume                     1783(2)
_diffrn_ambient_temperature      673
_diffrn_measurement_method       '??integration method??'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    29.667
_exptl_crystal_density_diffrn    11.2154
_cod_data_source_file            a-BaB2O4_673.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_diffrn_radiation_probe' value 'X-ray' changed to 'x-ray' according
to the built-in table from CIF Core dictionary named 'cif_core.dic'
version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 4624 2016-04-14 12:54:50Z antanas 

 Released structure into public domain as published material.

 Antanas Vaitkus,
 2021-05-18
;
_cod_original_sg_symbol_Hall     '-R 3;-2"c'
_cod_original_sg_symbol_H-M      'R -3 c'
_cod_original_formula_sum        'B2 Ba1 O4'
_cod_database_code               3000106
Borates‒Crystal Structures of Prospective Nonlinear Optical Materials: High Anisotropy of the Thermal Expansion Caused by Anharmonic Atomic Vibrations
Bubnova, Rimma; Volkov, Sergey; Barbara Albert; Filatov, Stanislav; Crystals 7 (2017) 93–; doi:10.3390/cryst7030093

data_3000107
_publ_section_title
;
 Borates--Crystal Structures of Prospective Nonlinear Optical Materials:
 High Anisotropy of the Thermal Expansion Caused by Anharmonic Atomic
 Vibrations
;
_journal_issue                   3
_journal_name_full               Crystals
_journal_page_first              93
_journal_paper_doi               10.3390/cryst7030093
_journal_volume                  7
_journal_year                    2017
_chemical_absolute_configuration .
_chemical_formula_sum            'B2 Ba O4'
_chemical_formula_weight         223
_space_group_IT_number           167
_symmetry_cell_setting           trigonal
_symmetry_Int_Tables_number      167
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            54
_cell_length_a                   7.227(6)
_cell_length_b                   7.227(6)
_cell_length_c                   39.031(2)
_cell_measurement_temperature    298
_cell_volume                     1765(2)
_diffrn_ambient_temperature      298
_diffrn_measurement_method       '??integration method??'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    29.957
_exptl_crystal_density_diffrn    11.3251
_cod_data_source_file            a-BaB2O4_298.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_diffrn_radiation_probe' value 'X-ray' changed to 'x-ray' according
to the built-in table from CIF Core dictionary named 'cif_core.dic'
version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 4624 2016-04-14 12:54:50Z antanas 

 Released structure into public domain as published material.

 Antanas Vaitkus,
 2021-05-18
;
_cod_original_sg_symbol_Hall     '-R 3;-2"c'
_cod_original_sg_symbol_H-M      'R -3 c'
_cod_original_formula_sum        'B2 Ba1 O4'
_cod_database_code               3000107
Synthesis, structure, and properties of two new vanadium(III) phosphates: VPO4.H2O and V1.23(PO4)(OH)0.69(H2O)0.31.0.33H2O
Vaughey, J. T.; Harrison, William T. A.; Jacobson, Allan J.; Gosborn, David P.; Johnson, Jack W.; Inorganic Chemistry 33 (1994) 2481–2487; doi:10.1021/ic00089a027

data_4345175
_publ_section_title
;
 Synthesis, structure, and properties of two new vanadium(III) phosphates:
 VPO4.H2O and V1.23(PO4)(OH)0.69(H2O)0.31.0.33H2O
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2481
_journal_page_last               2487
_journal_paper_doi               10.1021/ic00089a027
_journal_volume                  33
_journal_year                    1994
_chemical_formula_sum            'H2 O5 P V'
_chemical_formula_weight         163.93
_space_group_IT_number           15
_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                 115.255(1)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   6.6954(3)
_cell_length_b                   7.7925(3)
_cell_length_c                   7.3504(3)
_cell_volume                     346.84(3)
_diffrn_ambient_temperature      298
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_exptl_crystal_density_diffrn    3.139
_pd_proc_ls_prof_R_factor        0.0883
_pd_proc_ls_prof_wR_factor       0.1162
_refine_ls_number_parameters     26
_cod_data_source_file            Inorg-Chem-1994-33-2481-2487-1.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4345175
Synthesis, structure, and properties of two new vanadium(III) phosphates: VPO4.H2O and V1.23(PO4)(OH)0.69(H2O)0.31.0.33H2O
Vaughey, J. T.; Harrison, William T. A.; Jacobson, Allan J.; Gosborn, David P.; Johnson, Jack W.; Inorganic Chemistry 33 (1994) 2481–2487; doi:10.1021/ic00089a027

data_4345176
_publ_section_title
;
 Synthesis, structure, and properties of two new vanadium(III) phosphates:
 VPO4.H2O and V1.23(PO4)(OH)0.69(H2O)0.31.0.33H2O
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2481
_journal_page_last               2487
_journal_paper_doi               10.1021/ic00089a027
_journal_volume                  33
_journal_year                    1994
_chemical_formula_sum            'H1.97 O5.33 P V1.23'
_chemical_formula_weight         180.89
_space_group_IT_number           141
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      141
_symmetry_space_group_name_Hall  '-I 4bd 2'
_symmetry_space_group_name_H-M   'I 41/a m d :2'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   5.1811(2)
_cell_length_b                   5.1811(2)
_cell_length_c                   12.9329(4)
_cell_volume                     347.17(2)
_diffrn_ambient_temperature      298
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_exptl_crystal_density_diffrn    3.461
_pd_proc_ls_prof_R_factor        0.0750
_pd_proc_ls_prof_wR_factor       0.0949
_refine_ls_number_parameters     21
_cod_data_source_file            Inorg-Chem-1994-33-2481-2487-2.cif
_cod_data_source_block           2
_cod_original_cell_volume        347.17(3)
_cod_original_sg_symbol_H-M      'I 41/a m d'
_cod_database_code               4345176
Hydrothermal synthesis and crystal structures of Sr2V(PO4)2(H2PO4) and Sr2Fe(PO4)2(H2PO4)
Lii, Kwang-Hwa; Lee, Tsu-Chien; Liu, Sheng-Nan; Wang, Sue-Lein; Journal of the Chemichal Society, Dalton Transactions  (1993) 1051–1054; doi:10.1039/DT9930001051

data_7041984
_publ_section_title
;
 Hydrothermal synthesis and crystal structures of Sr2V(PO4)2(H2PO4) and
 Sr2Fe(PO4)2(H2PO4)
;
_journal_name_full
'Journal of the Chemichal Society, Dalton Transactions'
_journal_page_first              1051
_journal_page_last               1054
_journal_paper_doi               10.1039/DT9930001051
_journal_year                    1993
_chemical_formula_sum            'H2 O12 P3 Sr2 V'
_chemical_formula_weight         513.1
_space_group_IT_number           15
_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                 125.35(2)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   11.078(3)
_cell_length_b                   11.742(3)
_cell_length_c                   8.951(3)
_cell_volume                     949.7(5)
_diffrn_ambient_temperature      297
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    12.36
_exptl_crystal_density_diffrn    3.589
_exptl_crystal_F_000             968
_refine_ls_number_parameters     85
_refine_ls_number_reflns         792
_refine_ls_R_factor_gt           0.0356
_refine_ls_wR_factor_gt          0.0377
_cod_data_source_file            J-Chem-Soc-Dalton-Trans-1993-1051-1054-1.cif
_cod_data_source_block           1
_cod_depositor_comments
;
H atom coordinates not given though seen on the difference map
Thermal parameters not provided, set all to 0.01
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'H2 O12 P3 V Sr2'
_cod_database_code               7041984
Hydrothermal synthesis and crystal structures of Sr2V(PO4)2(H2PO4) and Sr2Fe(PO4)2(H2PO4)
Lii, Kwang-Hwa; Lee, Tsu-Chien; Liu, Sheng-Nan; Wang, Sue-Lein; Journal of the Chemichal Society, Dalton Transactions  (1993) 1051–1054; doi:10.1039/DT9930001051

data_7041985
_publ_section_title
;
 Hydrothermal synthesis and crystal structures of Sr2V(PO4)2(H2PO4) and
 Sr2Fe(PO4)2(H2PO4)
;
_journal_name_full
'Journal of the Chemichal Society, Dalton Transactions'
_journal_page_first              1051
_journal_page_last               1054
_journal_paper_doi               10.1039/DT9930001051
_journal_year                    1993
_chemical_formula_sum            'Fe H2 O12 P3 Sr2'
_chemical_formula_weight         518.0
_space_group_IT_number           15
_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                 125.45(1)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   11.082(2)
_cell_length_b                   11.737(2)
_cell_length_c                   8.961(2)
_cell_volume                     949.5(3)
_diffrn_ambient_temperature      297
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    12.93
_exptl_crystal_density_diffrn    3.624
_exptl_crystal_F_000             980
_refine_ls_number_parameters     85
_refine_ls_number_reflns         843
_refine_ls_R_factor_gt           0.0273
_refine_ls_wR_factor_gt          0.0278
_cod_data_source_file            J-Chem-Soc-Dalton-Trans-1993-1051-1054-2.cif
_cod_data_source_block           2
_cod_depositor_comments
;
H atom coordinates not given though seen on the difference map
Thermal parameters not provided, set all to 0.01
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'H2 Fe O12 P3 Sr2'
_cod_database_code               7041985
Structure and Raman spectra of single-crystal La2(SO4)3.8H2O
Vanderpool, Richard A.; Khan, Masood A.; Frech, Roger; Journal of Molecular Structure 245 (1991) 255–273; doi:10.1016/0022-2860(91)87101-M

data_1545239
_publ_section_title
;
 Structure and Raman spectra of single-crystal La2(SO4)3.8H2O
;
_journal_name_full               'Journal of Molecular Structure'
_journal_page_first              255
_journal_page_last               273
_journal_paper_doi               10.1016/0022-2860(91)87101-M
_journal_volume                  245
_journal_year                    1991
_chemical_formula_sum            'H16 La2 O20 S3'
_chemical_formula_weight         710.12
_space_group_IT_number           7
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      7
_symmetry_space_group_name_Hall  'P -2yac'
_symmetry_space_group_name_H-M   'P 1 n 1'
_cell_angle_alpha                90.
_cell_angle_beta                 92.34(2)
_cell_angle_gamma                90.
_cell_formula_units_Z            2
_cell_length_a                   6.881(2)
_cell_length_b                   17.376(4)
_cell_length_c                   6.923(2)
_cell_volume                     827.1(4)
_diffrn_ambient_temperature      296
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    5.22
_exptl_crystal_density_diffrn    2.851
_exptl_crystal_density_meas      2.83
_exptl_crystal_F_000             676
_refine_ls_number_reflns         2333
_refine_ls_R_factor_gt           0.035
_refine_ls_wR_factor_gt          0.041
_cod_data_source_file            J-Mol-Struct-1991-245-255-273.cif
_cod_data_source_block           1
_cod_depositor_comments
;
Thermal parameters not provided in the paper
all set arbitrarily to 0.01
;
_cod_original_sg_symbol_H-M      'P n'
_cod_database_code               1545239
The structure of (ND4)2Cr(SO4)2.6D2O at 4.3 K by neutron diffraction
Figgis, Brian N.; Kucharski, Edward S.; Forsyth, J. Bruce; Acta Crystallographica Section C 47 (1991) 419–421; doi:10.1107/S0108270190007776

data_2020714
_publ_section_title
;
 The structure of (ND4)2Cr(SO4)2.6D2O at 4.3 K by neutron diffraction
;
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              419
_journal_page_last               421
_journal_paper_doi               10.1107/S0108270190007776
_journal_volume                  47
_journal_year                    1991
_chemical_formula_sum            'Cr D20 N2 O14 S2'
_chemical_formula_weight         407.1
_space_group_IT_number           14
_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                 107.11(1)
_cell_angle_gamma                90.
_cell_formula_units_Z            2
_cell_length_a                   9.488(2)
_cell_length_b                   12.816(4)
_cell_length_c                   6.097(2)
_cell_volume                     708.6(4)
_diffrn_ambient_temperature      4.3
_diffrn_radiation_probe          neutron
_diffrn_radiation_wavelength     1.176
_exptl_absorpt_coefficient_mu    0.0255
_exptl_crystal_density_diffrn    1.91
_exptl_crystal_density_meas      1.90
_exptl_crystal_F_000             463
_refine_ls_number_parameters     180
_refine_ls_number_reflns         1018
_refine_ls_R_factor_gt           0.023
_refine_ls_wR_factor_gt          0.029
_cod_data_source_file            Acta-Cryst-1991-C47-419-421.cif
_cod_data_source_block           1
_cod_original_cell_volume        708.6(7)
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_original_formula_sum        'D20 Cr N2 O14 S2'
_cod_database_code               2020714