LMucko/crystallography-open-database huggingface dataset:
Structural and Analytical Powder Diffraction Studies of the Enantioselective Inclusion of Chiral Arylmethylsulfoxides in Dehydrocholic Acid Co-Crystals
Norberto Masciocchi; Olga Bortolini; Giancarlo Fantin; Marco Fogagnolo; Simona Galli; Angelo Sironi; New J.Chem.(Nouv.J.Chim.)  (2004) –; doi:

data_7050345
_publ_section_title
;
Structural and Analytical Powder Diffraction
Studies of the Enantioselective Inclusion of Chiral Arylmethylsulfoxides in
Dehydrocholic Acid Co-Crystals
;
_journal_name_full               'New J.Chem.(Nouv.J.Chim.)'
_journal_year                    2004
_chemical_formula_sum            'C32 H44 O6 S'
_chemical_name_common
'(S)-p-tolyl-methyl-sulfoxide 3,7,12-triketo-5\&s-cholan-24-oic acid'
_space_group_IT_number           4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90
_cell_angle_beta                 92.6367(39)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.29099(77)
_cell_length_b                   6.80314(38)
_cell_length_c                   19.5173(12)
_cell_volume                     1497.62(16)
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C32 H44 O6 S1'
_cod_database_code               7050345
Structural and Analytical Powder Diffraction Studies of the Enantioselective Inclusion of Chiral Arylmethylsulfoxides in Dehydrocholic Acid Co-Crystals
Norberto Masciocchi; Olga Bortolini; Giancarlo Fantin; Marco Fogagnolo; Simona Galli; Angelo Sironi; New J.Chem.(Nouv.J.Chim.)  (2004) –; doi:

data_7050346
_publ_section_title
;
Structural and Analytical Powder Diffraction
Studies of the Enantioselective Inclusion of Chiral Arylmethylsulfoxides in
Dehydrocholic Acid Co-Crystals
;
_journal_name_full               'New J.Chem.(Nouv.J.Chim.)'
_journal_year                    2004
_chemical_formula_sum            'C32 H44 O7 S'
_chemical_name_common
'(R)-p-tolyl-methoxy-sulfoxide 3,7,12-triketo-5\&s-cholan-24-oic acid'
_space_group_IT_number           4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90
_cell_angle_beta                 102.4597(65)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.0918(13)
_cell_length_b                   6.75768(64)
_cell_length_c                   20.5605(23)
_cell_volume                     1504.81(28)
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C32 H44 O7 S1'
_cod_database_code               7050346
Structural and Analytical Powder Diffraction Studies of the Enantioselective Inclusion of Chiral Arylmethylsulfoxides in Dehydrocholic Acid Co-Crystals
Norberto Masciocchi; Olga Bortolini; Giancarlo Fantin; Marco Fogagnolo; Simona Galli; Angelo Sironi; New J.Chem.(Nouv.J.Chim.)  (2004) –; doi:

data_7050347
_publ_section_title
;
Structural and Analytical Powder Diffraction
Studies of the Enantioselective Inclusion of Chiral Arylmethylsulfoxides in
Dehydrocholic Acid Co-Crystals
;
_journal_name_full               'New J.Chem.(Nouv.J.Chim.)'
_journal_year                    2004
_chemical_formula_sum            'C31 H41 Br O6 S'
_chemical_name_common
'(R)-p-tolyl-bromo-sulfoxide 3,7,12-triketo-5\&s-cholan-24-oic acid'
_space_group_IT_number           4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90
_cell_angle_beta                 101.3891(74)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.9476(12)
_cell_length_b                   6.79373(76)
_cell_length_c                   20.2718(24)
_cell_volume                     1478.03(29)
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C31 H41 Br1 O6 S1'
_cod_database_code               7050347
Structural and Analytical Powder Diffraction Studies of the Enantioselective Inclusion of Chiral Arylmethylsulfoxides in Dehydrocholic Acid Co-Crystals
Norberto Masciocchi; Olga Bortolini; Giancarlo Fantin; Marco Fogagnolo; Simona Galli; Angelo Sironi; New J.Chem.(Nouv.J.Chim.)  (2004) –; doi:

data_7050348
_publ_section_title
;
Structural and Analytical Powder Diffraction
Studies of the Enantioselective Inclusion of Chiral Arylmethylsulfoxides in
Dehydrocholic Acid Co-Crystals
;
_journal_name_full               'New J.Chem.(Nouv.J.Chim.)'
_journal_year                    2004
_chemical_formula_sum            'C31 H41 Br O6 S'
_chemical_name_common
'(S)-p-tolyl-bromo-sulfoxide 3,7,12-triketo-5\&s-cholan-24-oic acid'
_space_group_IT_number           4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90
_cell_angle_beta                 93.532(19)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.3389(22)
_cell_length_b                   6.8185(12)
_cell_length_c                   19.4289(36)
_cell_volume                     1499.28(48)
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C31 H41 Br1 O6 S1'
_cod_database_code               7050348
Structural and Analytical Powder Diffraction Studies of the Enantioselective Inclusion of Chiral Arylmethylsulfoxides in Dehydrocholic Acid Co-Crystals
Norberto Masciocchi; Olga Bortolini; Giancarlo Fantin; Marco Fogagnolo; Simona Galli; Angelo Sironi; New J.Chem.(Nouv.J.Chim.)  (2004) –; doi:

data_7050349
_publ_section_title
;
Structural and Analytical Powder Diffraction
Studies of the Enantioselective Inclusion of Chiral Arylmethylsulfoxides in
Dehydrocholic Acid Co-Crystals
;
_journal_name_full               'New J.Chem.(Nouv.J.Chim.)'
_journal_year                    2004
_chemical_formula_sum            'C31 H42 O6 S'
_chemical_name_common
'(S)-tolyl-sulfoxide 3,7,12-triketo-5\&s-cholan-24-oic acid'
_space_group_IT_number           4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90
_cell_angle_beta                 92.525(11)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.9989(11)
_cell_length_b                   6.76300(61)
_cell_length_c                   19.8905(22)
_cell_volume                     1478.13(26)
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C31 H42 O6 S1'
_cod_database_code               7050349
A cyclic (H <sub>2</sub> O) <sub>4</sub> cluster characterized in the solid state disappears on heating and regenerates from water vapor: A supramolecular reversible gas–solid reaction
Supriya, Sabbani; Das, Samar K.; New J. Chem. 27 (2003) 1568–1574; doi:10.1039/B303539P

data_7050401
_publ_section_title
;
 A cyclic (H <sub>2</sub> O) <sub>4</sub> cluster characterized in the
 solid state disappears on heating and regenerates from water vapor: A
 supramolecular reversible gas--solid reaction
;
_journal_issue                   11
_journal_name_full               'New J. Chem.'
_journal_page_first              1568
_journal_page_last               1574
_journal_paper_doi               10.1039/B303539P
_journal_volume                  27
_journal_year                    2003
_chemical_formula_moiety         Fe3(O)(CH3COO)6(C5H5NO)2(H2O).ClO4.4H2O
_chemical_formula_sum            'C22 H38 Cl Fe3 N2 O24'
_chemical_formula_weight         917.54
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90.000(14)
_cell_angle_beta                 90.000(14)
_cell_angle_gamma                90.000(14)
_cell_formula_units_Z            8
_cell_length_a                   16.810(3)
_cell_length_b                   17.682(3)
_cell_length_c                   24.199(4)
_cell_measurement_temperature    293(2)
_cell_volume                     7193(2)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.695
_cod_database_code               7050401
The synthesis and structural characterisation of 2-arsa- and 2-stiba-1,3-dionato complexes of s- and p-block elements
Cameron Jones; Stephen Bruce; David E. Hibbs; Jon Steed; Ryan C. Thomas; Thomas C. WIlliams; New Journal of Chemistry 27 (2003) 466–474; doi:10.1039/b210043f

data_7050480
_publ_section_title
;
The synthesis and structural characterisation of
2-arsa- and 2-stiba-1,3-dionato complexes of s- and p-block elements
;
_journal_issue                   3
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              466
_journal_page_last               474
_journal_paper_doi               10.1039/b210043f
_journal_volume                  27
_journal_year                    2003
_chemical_formula_sum            'C46 H40 As3 O7 P'
_chemical_formula_weight         960.51
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                97.50(3)
_cell_angle_beta                 111.62(3)
_cell_angle_gamma                117.04(3)
_cell_formula_units_Z            2
_cell_length_a                   13.075(3)
_cell_length_b                   14.159(3)
_cell_length_c                   15.026(3)
_cell_measurement_temperature    150(2)
_cell_volume                     2149.0(7)
_diffrn_ambient_temperature      150(2)
_exptl_crystal_density_diffrn    1.484
_cod_database_code               7050480
The synthesis and structural characterisation of 2-arsa- and 2-stiba-1,3-dionato complexes of s- and p-block elements
Cameron Jones; Stephen Bruce; David E. Hibbs; Jon Steed; Ryan C. Thomas; Thomas C. WIlliams; New Journal of Chemistry 27 (2003) 466–474; doi:10.1039/b210043f

data_7050481
_publ_section_title
;
The synthesis and structural characterisation of
2-arsa- and 2-stiba-1,3-dionato complexes of s- and p-block elements
;
_journal_issue                   3
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              466
_journal_page_last               474
_journal_paper_doi               10.1039/b210043f
_journal_volume                  27
_journal_year                    2003
_chemical_formula_sum            'C18 H38 As Cl3 In Li O5'
_chemical_formula_weight         637.51
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.155(3)
_cell_length_b                   18.028(4)
_cell_length_c                   18.480(4)
_cell_measurement_temperature    150(2)
_cell_volume                     5715(2)
_diffrn_ambient_temperature      150(2)
_exptl_crystal_density_diffrn    1.482
_cod_database_code               7050481
The synthesis and structural characterisation of 2-arsa- and 2-stiba-1,3-dionato complexes of s- and p-block elements
Cameron Jones; Stephen Bruce; David E. Hibbs; Jon Steed; Ryan C. Thomas; Thomas C. WIlliams; New Journal of Chemistry 27 (2003) 466–474; doi:10.1039/b210043f

data_7050482
_publ_section_title
;
The synthesis and structural characterisation of
2-arsa- and 2-stiba-1,3-dionato complexes of s- and p-block elements
;
_journal_issue                   3
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              466
_journal_page_last               474
_journal_paper_doi               10.1039/b210043f
_journal_volume                  27
_journal_year                    2003
_chemical_formula_sum            'C32 H30 As2 Mg O6'
_chemical_formula_weight         684.71
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 105.137(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.4986(6)
_cell_length_b                   22.694(2)
_cell_length_c                   16.2467(11)
_cell_measurement_temperature    100(2)
_cell_volume                     3024.7(4)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.504
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               7050482
The synthesis and structural characterisation of 2-arsa- and 2-stiba-1,3-dionato complexes of s- and p-block elements
Cameron Jones; Stephen Bruce; David E. Hibbs; Jon Steed; Ryan C. Thomas; Thomas C. WIlliams; New Journal of Chemistry 27 (2003) 466–474; doi:10.1039/b210043f

data_7050483
_publ_section_title
;
The synthesis and structural characterisation of
2-arsa- and 2-stiba-1,3-dionato complexes of s- and p-block elements
;
_journal_issue                   3
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              466
_journal_page_last               474
_journal_paper_doi               10.1039/b210043f
_journal_volume                  27
_journal_year                    2003
_chemical_formula_sum            'C46 H78 Na O6 Sb'
_chemical_formula_weight         871.82
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 121.486(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   27.506(3)
_cell_length_b                   10.440(2)
_cell_length_c                   19.595(3)
_cell_measurement_temperature    150(2)
_cell_volume                     4798.5(13)
_diffrn_ambient_temperature      150(2)
_exptl_crystal_density_diffrn    1.207
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               7050483
The synthesis and structural characterisation of 2-arsa- and 2-stiba-1,3-dionato complexes of s- and p-block elements
Cameron Jones; Stephen Bruce; David E. Hibbs; Jon Steed; Ryan C. Thomas; Thomas C. WIlliams; New Journal of Chemistry 27 (2003) 466–474; doi:10.1039/b210043f

data_7050484
_publ_section_title
;
The synthesis and structural characterisation of
2-arsa- and 2-stiba-1,3-dionato complexes of s- and p-block elements
;
_journal_issue                   3
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              466
_journal_page_last               474
_journal_paper_doi               10.1039/b210043f
_journal_volume                  27
_journal_year                    2003
_chemical_formula_sum            'C48 H83 As Na O7'
_chemical_formula_weight         870.05
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 109.36(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.440(3)
_cell_length_b                   19.134(4)
_cell_length_c                   19.562(4)
_cell_measurement_temperature    100(2)
_cell_volume                     5099.1(18)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.133
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7050484
The synthesis and structural characterisation of 2-arsa- and 2-stiba-1,3-dionato complexes of s- and p-block elements
Cameron Jones; Stephen Bruce; David E. Hibbs; Jon Steed; Ryan C. Thomas; Thomas C. WIlliams; New Journal of Chemistry 27 (2003) 466–474; doi:10.1039/b210043f

data_7050485
_publ_section_title
;
The synthesis and structural characterisation of
2-arsa- and 2-stiba-1,3-dionato complexes of s- and p-block elements
;
_journal_issue                   3
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              466
_journal_page_last               474
_journal_paper_doi               10.1039/b210043f
_journal_volume                  27
_journal_year                    2003
_chemical_formula_sum            'C36 H40 As2 Na2 O8'
_chemical_formula_weight         796.50
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 103.446(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.5803(10)
_cell_length_b                   7.6097(7)
_cell_length_c                   19.678(2)
_cell_measurement_temperature    150(2)
_cell_volume                     1832.2(3)
_diffrn_ambient_temperature      150(2)
_exptl_crystal_density_diffrn    1.444
_cod_depositor_comments
;

2024-04-03
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C18 H20 As Na O4'
_cod_original_formula_units_Z    4
_cod_original_formula_weight     398.25
_cod_database_code               7050485
The synthesis and structural characterisation of 2-arsa- and 2-stiba-1,3-dionato complexes of s- and p-block elements
Cameron Jones; Stephen Bruce; David E. Hibbs; Jon Steed; Ryan C. Thomas; Thomas C. WIlliams; New Journal of Chemistry 27 (2003) 466–474; doi:10.1039/b210043f

data_7050486
_publ_section_title
;
The synthesis and structural characterisation of
2-arsa- and 2-stiba-1,3-dionato complexes of s- and p-block elements
;
_journal_issue                   3
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              466
_journal_page_last               474
_journal_paper_doi               10.1039/b210043f
_journal_volume                  27
_journal_year                    2003
_chemical_formula_sum            'C18 H20 As Li O3'
_chemical_formula_weight         366.2
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_cell_angle_alpha                112.465(3)
_cell_angle_beta                 102.759(3)
_cell_angle_gamma                96.788(3)
_cell_formula_units_Z            1
_cell_length_a                   8.5317(3)
_cell_length_b                   9.7835(5)
_cell_length_c                   11.7665(6)
_cell_measurement_temperature    100(2)
_cell_volume                     862.55(7)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.410
_cod_database_code               7050486
The synthesis and structural characterisation of 2-arsa- and 2-stiba-1,3-dionato complexes of s- and p-block elements
Cameron Jones; Stephen Bruce; David E. Hibbs; Jon Steed; Ryan C. Thomas; Thomas C. WIlliams; New Journal of Chemistry 27 (2003) 466–474; doi:10.1039/b210043f

data_7050487
_publ_section_title
;
The synthesis and structural characterisation of
2-arsa- and 2-stiba-1,3-dionato complexes of s- and p-block elements
;
_journal_issue                   3
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              466
_journal_page_last               474
_journal_paper_doi               10.1039/b210043f
_journal_volume                  27
_journal_year                    2003
_chemical_formula_sum            'C18 H20 As Li O4'
_chemical_formula_weight         382.20
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 105.605(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.5633(3)
_cell_length_b                   7.5209(6)
_cell_length_c                   18.9855(8)
_cell_measurement_temperature    100(2)
_cell_volume                     1727.8(2)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.469
_refine_ls_R_factor_obs          0.0340
_refine_ls_wR_factor_obs         0.0683
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7050487
The synthesis and structural characterisation of 2-arsa- and 2-stiba-1,3-dionato complexes of s- and p-block elements
Cameron Jones; Stephen Bruce; David E. Hibbs; Jon Steed; Ryan C. Thomas; Thomas C. WIlliams; New Journal of Chemistry 27 (2003) 466–474; doi:10.1039/b210043f

data_7050488
_publ_section_title
;
The synthesis and structural characterisation of
2-arsa- and 2-stiba-1,3-dionato complexes of s- and p-block elements
;
_journal_issue                   3
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              466
_journal_page_last               474
_journal_paper_doi               10.1039/b210043f
_journal_volume                  27
_journal_year                    2003
_chemical_formula_sum            'C26 H40 Li O3 Sb'
_chemical_formula_weight         529.29
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 98.619(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.7360(5)
_cell_length_b                   17.3904(8)
_cell_length_c                   12.5818(6)
_cell_measurement_temperature    100(2)
_cell_volume                     2538.9(2)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    0.614
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7050488
A cyclic (H <sub>2</sub> O) <sub>4</sub> cluster characterized in the solid state disappears on heating and regenerates from water vapor: A supramolecular reversible gas–solid reaction
Supriya, Sabbani; Das, Samar K.; New J. Chem. 27 (2003) 1568–1574; doi:10.1039/B303539P

data_7050603
_publ_section_title
;
 A cyclic (H <sub>2</sub> O) <sub>4</sub> cluster characterized in the
 solid state disappears on heating and regenerates from water vapor: A
 supramolecular reversible gas--solid reaction
;
_journal_issue                   11
_journal_name_full               'New J. Chem.'
_journal_page_first              1568
_journal_page_last               1574
_journal_paper_doi               10.1039/B303539P
_journal_volume                  27
_journal_year                    2003
_chemical_formula_moiety         Fe3(O)(CH3COO)6(C5H5NO)2(H2O).ClO4.4H2O
_chemical_formula_sum            'C22 H38 Cl Fe3 N2 O24'
_chemical_formula_weight         917.54
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90.000(14)
_cell_angle_beta                 90.000(14)
_cell_angle_gamma                90.000(14)
_cell_formula_units_Z            8
_cell_length_a                   16.810(3)
_cell_length_b                   17.682(3)
_cell_length_c                   24.199(4)
_cell_measurement_temperature    293(2)
_cell_volume                     7193(2)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.695
_cod_duplicate_entry             7050401
_cod_database_code               7050603