LMucko/crystallography-open-database huggingface dataset:
Structural and Coordination Properties of 3,3-Diphenyl-1- (2,4,6-tri-tert-butylphenyl)-2-(trimethylsilyl)-1,3-diphosphapropene Derivatives Showing Interesting Conformational Features
Ito, Shigekazu; Nishide, Katsunori; Yoshifuji, Masaaki; Organometallics 25 (2006) 1424–1430; doi:10.1021/om050972l

data_4060926
_publ_section_title
;
 Structural and Coordination Properties of 3,3-Diphenyl-1-
 (2,4,6-tri-tert-butylphenyl)-2-(trimethylsilyl)-1,3-diphosphapropene
 Derivatives Showing Interesting Conformational Features
;
_journal_coden_ASTM              ORGND7
_journal_issue                   6
_journal_name_full               Organometallics
_journal_page_first              1424
_journal_page_last               1430
_journal_paper_doi               10.1021/om050972l
_journal_volume                  25
_journal_year                    2006
_chemical_formula_sum            'C36 H52 Cl6 P2 Pd Si'
_chemical_formula_weight         893.97
_chemical_melting_point          217.5(15)
_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
_cell_angle_beta                 110.279(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.961(5)
_cell_length_b                   14.094(3)
_cell_length_c                   19.103(5)
_cell_measurement_temperature    223
_cell_volume                     4536(1)
_exptl_crystal_density_diffrn    1.306
_cod_duplicate_entry             4074883
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '216-219' was changed to '217.5(15)'
- the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C36 H52 Cl6 P2 Pd Si '
_cod_database_code               4060926
Octahedral and Bicapped-Tetrahedral Silicon Configurations in the Solid State and Their Dynamic Coexistence in Solution
Kalikhman, Inna; Gostevskii, Boris; Botoshansky, Mark; Kaftory, Menahem; Tessier, Claire A.; Panzner, Matthew J.; Youngs, Wiley J.; Kost, Daniel; Organometallics 25 (2006) 1252–1258; doi:10.1021/om0509802

data_4060927
_publ_section_title
;
 Octahedral and Bicapped-Tetrahedral Silicon Configurations in the Solid
 State and Their Dynamic Coexistence in Solution
;
_journal_coden_ASTM              ORGND7
_journal_issue                   5
_journal_name_full               Organometallics
_journal_page_first              1252
_journal_page_last               1258
_journal_paper_doi               10.1021/om0509802
_journal_volume                  25
_journal_year                    2006
_chemical_formula_sum            'C30 H32 N4 O2 Si'
_chemical_formula_weight         508.69
_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                 108.74(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.367(2)
_cell_length_b                   25.806(5)
_cell_length_c                   11.119(2)
_cell_measurement_temperature    230(1)
_cell_volume                     2817.0(9)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.199
_cod_duplicate_entry             4074894
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4060927
Octahedral and Bicapped-Tetrahedral Silicon Configurations in the Solid State and Their Dynamic Coexistence in Solution
Kalikhman, Inna; Gostevskii, Boris; Botoshansky, Mark; Kaftory, Menahem; Tessier, Claire A.; Panzner, Matthew J.; Youngs, Wiley J.; Kost, Daniel; Organometallics 25 (2006) 1252–1258; doi:10.1021/om0509802

data_4060928
_publ_section_title
;
 Octahedral and Bicapped-Tetrahedral Silicon Configurations in the Solid
 State and Their Dynamic Coexistence in Solution
;
_journal_coden_ASTM              ORGND7
_journal_issue                   5
_journal_name_full               Organometallics
_journal_page_first              1252
_journal_page_last               1258
_journal_paper_doi               10.1021/om0509802
_journal_volume                  25
_journal_year                    2006
_chemical_formula_moiety         'C22 H34 N6 O2 Si'
_chemical_formula_sum            'C22 H34 N6 O2 Si'
_chemical_formula_weight         442.64
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 114.9960(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   34.890(3)
_cell_length_b                   9.3494(8)
_cell_length_c                   15.8794(13)
_cell_measurement_temperature    100(2)
_cell_volume                     4694.7(7)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.253
_cod_duplicate_entry             4074895
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4060928
Octahedral and Bicapped-Tetrahedral Silicon Configurations in the Solid State and Their Dynamic Coexistence in Solution
Kalikhman, Inna; Gostevskii, Boris; Botoshansky, Mark; Kaftory, Menahem; Tessier, Claire A.; Panzner, Matthew J.; Youngs, Wiley J.; Kost, Daniel; Organometallics 25 (2006) 1252–1258; doi:10.1021/om0509802

data_4060929
_publ_section_title
;
 Octahedral and Bicapped-Tetrahedral Silicon Configurations in the Solid
 State and Their Dynamic Coexistence in Solution
;
_journal_coden_ASTM              ORGND7
_journal_issue                   5
_journal_name_full               Organometallics
_journal_page_first              1252
_journal_page_last               1258
_journal_paper_doi               10.1021/om0509802
_journal_volume                  25
_journal_year                    2006
_chemical_formula_sum            'C22 H28 N4 O2 Si'
_chemical_formula_weight         408.57
_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                 99.66(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.225(2)
_cell_length_b                   10.709(2)
_cell_length_c                   22.519(4)
_cell_measurement_temperature    230(1)
_cell_volume                     2193.1(8)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.237
_cod_duplicate_entry             4074896
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4060929
Octahedral and Bicapped-Tetrahedral Silicon Configurations in the Solid State and Their Dynamic Coexistence in Solution
Kalikhman, Inna; Gostevskii, Boris; Botoshansky, Mark; Kaftory, Menahem; Tessier, Claire A.; Panzner, Matthew J.; Youngs, Wiley J.; Kost, Daniel; Organometallics 25 (2006) 1252–1258; doi:10.1021/om0509802

data_4060930
_publ_section_title
;
 Octahedral and Bicapped-Tetrahedral Silicon Configurations in the Solid
 State and Their Dynamic Coexistence in Solution
;
_journal_coden_ASTM              ORGND7
_journal_issue                   5
_journal_name_full               Organometallics
_journal_page_first              1252
_journal_page_last               1258
_journal_paper_doi               10.1021/om0509802
_journal_volume                  25
_journal_year                    2006
_chemical_formula_moiety         'C16 H28 N4 O2 Si'
_chemical_formula_sum            'C16 H28 N4 O2 Si'
_chemical_formula_weight         336.51
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.5760(9)
_cell_length_b                   8.0012(5)
_cell_length_c                   16.4807(11)
_cell_measurement_temperature    100(2)
_cell_volume                     1790.2(2)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.249
_cod_duplicate_entry             4074897
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4060930
C‒H Oxidative Addition of Bisimidazolium Salts to Iridium and Rhodium Complexes, and N-Heterocyclic Carbene Generation. A Combined Experimental and Theoretical Study
Viciano, Mónica; Poyatos, Macarena; Sanaú, Mercedes; Peris, Eduardo; Rossin, Andrea; Ujaque, Gregori; Lledós, Agustí; Organometallics 25 (2006) 1120–1134; doi:10.1021/om051004l

data_4060931
_publ_section_title
;
 C--H Oxidative Addition of Bisimidazolium Salts to Iridium and
 Rhodium Complexes, and N-Heterocyclic Carbene Generation. A Combined
 Experimental and Theoretical Study
;
_journal_coden_ASTM              ORGND7
_journal_issue                   5
_journal_name_full               Organometallics
_journal_page_first              1120
_journal_page_last               1134
_journal_paper_doi               10.1021/om051004l
_journal_volume                  25
_journal_year                    2006
_chemical_formula_sum            'C17 H25 Cl F6 Ir N4 P'
_chemical_formula_weight         658.03
_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                 109.3720(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.0793(6)
_cell_length_b                   11.4229(5)
_cell_length_c                   14.1805(6)
_cell_measurement_temperature    273(2)
_cell_volume                     2151.48(16)
_diffrn_ambient_temperature      273(2)
_exptl_crystal_density_diffrn    2.032
_cod_duplicate_entry             4074918
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4060931
C‒H Oxidative Addition of Bisimidazolium Salts to Iridium and Rhodium Complexes, and N-Heterocyclic Carbene Generation. A Combined Experimental and Theoretical Study
Viciano, Mónica; Poyatos, Macarena; Sanaú, Mercedes; Peris, Eduardo; Rossin, Andrea; Ujaque, Gregori; Lledós, Agustí; Organometallics 25 (2006) 1120–1134; doi:10.1021/om051004l

data_4060932
_publ_section_title
;
 C--H Oxidative Addition of Bisimidazolium Salts to Iridium and
 Rhodium Complexes, and N-Heterocyclic Carbene Generation. A Combined
 Experimental and Theoretical Study
;
_journal_coden_ASTM              ORGND7
_journal_issue                   5
_journal_name_full               Organometallics
_journal_page_first              1120
_journal_page_last               1134
_journal_paper_doi               10.1021/om051004l
_journal_volume                  25
_journal_year                    2006
_chemical_formula_sum            'C25 H37 F6 Ir N4 P'
_chemical_formula_weight         730.76
_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                76.296(3)
_cell_angle_beta                 80.230(4)
_cell_angle_gamma                70.657(3)
_cell_formula_units_Z            2
_cell_length_a                   8.7176(13)
_cell_length_b                   11.7660(18)
_cell_length_c                   17.981(3)
_cell_measurement_temperature    273(2)
_cell_volume                     1682.3(4)
_diffrn_ambient_temperature      273(2)
_exptl_crystal_density_diffrn    1.443
_cod_duplicate_entry             4074919
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4060932
C‒H Oxidative Addition of Bisimidazolium Salts to Iridium and Rhodium Complexes, and N-Heterocyclic Carbene Generation. A Combined Experimental and Theoretical Study
Viciano, Mónica; Poyatos, Macarena; Sanaú, Mercedes; Peris, Eduardo; Rossin, Andrea; Ujaque, Gregori; Lledós, Agustí; Organometallics 25 (2006) 1120–1134; doi:10.1021/om051004l

data_4060933
_publ_section_title
;
 C--H Oxidative Addition of Bisimidazolium Salts to Iridium and
 Rhodium Complexes, and N-Heterocyclic Carbene Generation. A Combined
 Experimental and Theoretical Study
;
_journal_coden_ASTM              ORGND7
_journal_issue                   5
_journal_name_full               Organometallics
_journal_page_first              1120
_journal_page_last               1134
_journal_paper_doi               10.1021/om051004l
_journal_volume                  25
_journal_year                    2006
_chemical_formula_sum            'C20 H30 F6 Ir N4 P'
_chemical_formula_weight         663.65
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.104(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.0534(9)
_cell_length_b                   14.2223(10)
_cell_length_c                   13.8876(10)
_cell_measurement_temperature    273(2)
_cell_volume                     2380.7(3)
_diffrn_ambient_temperature      273(2)
_exptl_crystal_density_diffrn    1.852
_exptl_crystal_density_meas      0
_cod_duplicate_entry             4074920
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4060933
C‒H Oxidative Addition of Bisimidazolium Salts to Iridium and Rhodium Complexes, and N-Heterocyclic Carbene Generation. A Combined Experimental and Theoretical Study
Viciano, Mónica; Poyatos, Macarena; Sanaú, Mercedes; Peris, Eduardo; Rossin, Andrea; Ujaque, Gregori; Lledós, Agustí; Organometallics 25 (2006) 1120–1134; doi:10.1021/om051004l

data_4060934
_publ_section_title
;
 C--H Oxidative Addition of Bisimidazolium Salts to Iridium and
 Rhodium Complexes, and N-Heterocyclic Carbene Generation. A Combined
 Experimental and Theoretical Study
;
_journal_coden_ASTM              ORGND7
_journal_issue                   5
_journal_name_full               Organometallics
_journal_page_first              1120
_journal_page_last               1134
_journal_paper_doi               10.1021/om051004l
_journal_volume                  25
_journal_year                    2006
_chemical_formula_sum            'C22 H34 Cl3 F6 Ir2 N8 O0.5 P'
_chemical_formula_weight         1054.29
_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                 107.8910(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.4804(8)
_cell_length_b                   18.1685(11)
_cell_length_c                   16.8361(11)
_cell_measurement_temperature    273(2)
_cell_volume                     3924.1(4)
_diffrn_ambient_temperature      273(2)
_exptl_crystal_density_diffrn    1.785
_cod_duplicate_entry             4074921
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C22 H34 Cl3 F6 Ir2 N8 O0.50 P'
_cod_database_code               4060934
Chemoselective Deprotonations of a Cationic Zirconium Primary Amido Complex to Either a Neutral Zirconium Terminal Imido or a Noninterconverting Tautomer
Kissounko, Denis A.; Epshteyn, Albert; Fettinger, James C.; Sita, Lawrence R.; Organometallics 25 (2006) 1076–1078; doi:10.1021/om051007y

data_4060935
_publ_section_title
;
 Chemoselective Deprotonations of a Cationic Zirconium Primary Amido Complex
 to Either a Neutral Zirconium Terminal Imido or a Noninterconverting Tautomer
;
_journal_coden_ASTM              ORGND7
_journal_issue                   5
_journal_name_full               Organometallics
_journal_page_first              1076
_journal_page_last               1078
_journal_paper_doi               10.1021/om051007y
_journal_volume                  25
_journal_year                    2006
_chemical_formula_moiety         'C22 H42 N3 Zr, C24 B F20'
_chemical_formula_sum            'C46 H42 B F20 N3 Zr'
_chemical_formula_weight         1118.86
_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                91.7770(10)
_cell_angle_beta                 104.1750(10)
_cell_angle_gamma                96.6060(10)
_cell_formula_units_Z            2
_cell_length_a                   12.3139(4)
_cell_length_b                   14.1247(4)
_cell_length_c                   14.3103(5)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      1.96
_cell_volume                     2392.66(13)
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_exptl_absorpt_coefficient_mu    0.344
_exptl_crystal_density_diffrn    1.553
_exptl_crystal_F_000             1128
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.16
_refine_ls_goodness_of_fit_all   1.045
_refine_ls_number_parameters     771
_refine_ls_number_reflns         10973
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0544
_refine_ls_R_factor_gt           0.0401
_refine_ls_R_I_factor            0.0275
_refine_ls_wR_factor_all         0.1165
_refine_ls_wR_factor_gt          0.1082
_reflns_threshold_expression     I>2\s(I)
_cod_depositor_comments
;
 Corrected a data name by changing it from '_cod_duplicate_entry' to
 '_cod_depositor_comments'.

 Antanas Vaitkus,
 2019-05-08

 Correcting the summary chemical formula, moiety chemical formula and
 the formula weight and adding the Z value, R values and additional
 data items after consulting the original publication. Updating the
 bibliography.

 Antanas Vaitkus,
 2018-08-17
;
_cod_original_formula_sum        'C42 H30 S6 Si2 '
_cod_database_code               4060935
Reactivity of a Phosphido-Niobocene Derivative toward CS2 and Alkyl Halides to Give Phosphinodithioformato- and Phosphino-Niobocene Complexes: X-ray Crystal Structures of [Nb(η5-C5H4SiMe3)2(κ1-S-SC(S)(PPh2))(CO)] and [Nb(η5-C5H4SiMe3)2(P(I)Ph2)(CO)]I3
Antiñolo, Antonio; García-Yuste, Santiago; Otero, Antonio; Pérez-Flores, Juan C.; Reguillo-Carmona, Rebeca; Rodríguez, Ana M.; Villaseñor, Elena; Organometallics 25 (2006) 1310–1316; doi:10.1021/om051013u

data_4060936
_publ_section_title
;
 Reactivity of a Phosphido-Niobocene Derivative toward CS2 and Alkyl
 Halides to Give Phosphinodithioformato- and Phosphino-Niobocene
 Complexes: X-ray Crystal Structures of
 [Nb(\h5-C5H4SiMe3)2(\k1-S-SC(S)(PPh2))(CO)] and
 [Nb(\h5-C5H4SiMe3)2(P(I)Ph2)(CO)]I3
;
_journal_coden_ASTM              ORGND7
_journal_issue                   5
_journal_name_full               Organometallics
_journal_page_first              1310
_journal_page_last               1316
_journal_paper_doi               10.1021/om051013u
_journal_volume                  25
_journal_year                    2006
_chemical_formula_sum            'C30 H36 Nb O P S2 Si2'
_chemical_formula_weight         656.77
_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                 108.76(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.063(8)
_cell_length_b                   10.834(8)
_cell_length_c                   18.488(6)
_cell_measurement_temperature    250(2)
_cell_volume                     3236(3)
_diffrn_ambient_temperature      250(2)
_exptl_crystal_density_diffrn    1.348
_cod_duplicate_entry             4074930
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4060936