LMucko/crystallography-open-database huggingface dataset:
Generation of Synthetic Equivalents of Benzdiynes from Benzobisoxadisiloles
Ya-Li Chen; Jiang-Qin Sun; Xin Wei; Wai-Yeung Wong; Albert W. M. Lee; Journal of Organic Chemistry 69 (2004) 7190–7197; doi:10.1021/jo049091z

data_4021159
_publ_section_title
;
 Generation of Synthetic Equivalents of Benzdiynes from Benzobisoxadisiloles
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              7190
_journal_page_last               7197
_journal_paper_doi               10.1021/jo049091z
_journal_volume                  69
_journal_year                    2004
_chemical_formula_sum            'C16 H24 O Si2'
_chemical_formula_weight         288.53
_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                70.280(3)
_cell_angle_beta                 79.425(3)
_cell_angle_gamma                83.012(3)
_cell_formula_units_Z            2
_cell_length_a                   6.1627(10)
_cell_length_b                   10.0079(16)
_cell_length_c                   14.704(2)
_cell_measurement_temperature    293(2)
_cell_volume                     837.5(2)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.144
_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               4021159
Generation of Synthetic Equivalents of Benzdiynes from Benzobisoxadisiloles
Ya-Li Chen; Jiang-Qin Sun; Xin Wei; Wai-Yeung Wong; Albert W. M. Lee; Journal of Organic Chemistry 69 (2004) 7190–7197; doi:10.1021/jo049091z

data_4021160
_publ_section_title
;
 Generation of Synthetic Equivalents of Benzdiynes from Benzobisoxadisiloles
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              7190
_journal_page_last               7197
_journal_paper_doi               10.1021/jo049091z
_journal_volume                  69
_journal_year                    2004
_chemical_formula_sum            'C20 H28 O2 Si4'
_chemical_formula_weight         412.78
_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                 102.577(17)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.861(12)
_cell_length_b                   8.918(8)
_cell_length_c                   10.364(10)
_cell_measurement_temperature    293(2)
_cell_volume                     1160.1(18)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.182
_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               4021160
Generation of Synthetic Equivalents of Benzdiynes from Benzobisoxadisiloles
Ya-Li Chen; Jiang-Qin Sun; Xin Wei; Wai-Yeung Wong; Albert W. M. Lee; Journal of Organic Chemistry 69 (2004) 7190–7197; doi:10.1021/jo049091z

data_4021161
_publ_section_title
;
 Generation of Synthetic Equivalents of Benzdiynes from Benzobisoxadisiloles
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              7190
_journal_page_last               7197
_journal_paper_doi               10.1021/jo049091z
_journal_volume                  69
_journal_year                    2004
_chemical_formula_sum            'C15 H14 O'
_chemical_formula_weight         210.26
_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                104.682(2)
_cell_angle_beta                 114.636(2)
_cell_angle_gamma                91.116(3)
_cell_formula_units_Z            3
_cell_length_a                   8.9168(12)
_cell_length_b                   10.1941(14)
_cell_length_c                   10.4065(14)
_cell_measurement_temperature    273(2)
_cell_volume                     823.29(19)
_diffrn_ambient_temperature      273(2)
_exptl_crystal_density_diffrn    1.272
_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               4021161
Generation of Synthetic Equivalents of Benzdiynes from Benzobisoxadisiloles
Ya-Li Chen; Jiang-Qin Sun; Xin Wei; Wai-Yeung Wong; Albert W. M. Lee; Journal of Organic Chemistry 69 (2004) 7190–7197; doi:10.1021/jo049091z

data_4021162
_publ_section_title
;
 Generation of Synthetic Equivalents of Benzdiynes from Benzobisoxadisiloles
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              7190
_journal_page_last               7197
_journal_paper_doi               10.1021/jo049091z
_journal_volume                  69
_journal_year                    2004
_chemical_formula_sum            'C19 H32 O3 Si4'
_chemical_formula_weight         420.81
_space_group_IT_number           7
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P -2yc'
_symmetry_space_group_name_H-M   'P 1 c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 99.292(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.5047(14)
_cell_length_b                   9.6141(8)
_cell_length_c                   15.5962(14)
_cell_measurement_temperature    273(2)
_cell_volume                     2442.3(4)
_diffrn_ambient_temperature      273(2)
_exptl_crystal_density_diffrn    1.144
_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 c'
_cod_database_code               4021162
Azolium-Linked Cyclophanes: A Comprehensive Examination of Conformations by ^1^H-NMR Spectroscopy and Structural Studies
Murray V. Baker; Mark J. Bosnich; David H. Brown; Lindsay T. Byrne; Valerie J. Hesler; Brian W. Skelton; Allan H. White; Charlotte C. Williams; Journal of Organic Chemistry 69 (2004) 7640–7652; doi:10.1021/jo049097o

data_4021163
_publ_section_title
;
 Azolium-Linked Cyclophanes: A Comprehensive Examination
 of Conformations by ^1^H-NMR Spectroscopy and Structural Studies
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              7640
_journal_page_last               7652
_journal_paper_doi               10.1021/jo049097o
_journal_volume                  69
_journal_year                    2004
_chemical_formula_moiety         'C26 H22 N8, 2Br, 3.75(H2 O)'
_chemical_formula_sum            'C26 H29.5 Br2 N8 O3.75'
_chemical_formula_weight         673.88
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_cell_angle_alpha                90.00000
_cell_angle_beta                 91.464(4)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   10.575(2)
_cell_length_b                   15.203(3)
_cell_length_c                   18.436(4)
_cell_measurement_temperature    150(2)
_cell_volume                     2963.0(10)
_exptl_crystal_density_diffrn    1.511
_cod_original_sg_symbol_Hall     -p_2yb
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               4021163
Azolium-Linked Cyclophanes: A Comprehensive Examination of Conformations by ^1^H-NMR Spectroscopy and Structural Studies
Murray V. Baker; Mark J. Bosnich; David H. Brown; Lindsay T. Byrne; Valerie J. Hesler; Brian W. Skelton; Allan H. White; Charlotte C. Williams; Journal of Organic Chemistry 69 (2004) 7640–7652; doi:10.1021/jo049097o

data_4021164
_publ_section_title
;
 Azolium-Linked Cyclophanes: A Comprehensive Examination
 of Conformations by ^1^H-NMR Spectroscopy and Structural Studies
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              7640
_journal_page_last               7652
_journal_paper_doi               10.1021/jo049097o
_journal_volume                  69
_journal_year                    2004
_chemical_formula_moiety         'C30 H24 N4 O2'
_chemical_formula_sum            'C30 H24 N4 O2'
_chemical_formula_weight         472.55
_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                90.00000
_cell_angle_beta                 120.821(2)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   15.166(3)
_cell_length_b                   11.716(2)
_cell_length_c                   14.637(2)
_cell_measurement_temperature    130(2)
_cell_volume                     2233.5(7)
_exptl_crystal_density_diffrn    1.405
_cod_original_sg_symbol_Hall     -c_2yc
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4021164
Azolium-Linked Cyclophanes: A Comprehensive Examination of Conformations by ^1^H-NMR Spectroscopy and Structural Studies
Murray V. Baker; Mark J. Bosnich; David H. Brown; Lindsay T. Byrne; Valerie J. Hesler; Brian W. Skelton; Allan H. White; Charlotte C. Williams; Journal of Organic Chemistry 69 (2004) 7640–7652; doi:10.1021/jo049097o

data_4021165
_publ_section_title
;
 Azolium-Linked Cyclophanes: A Comprehensive Examination
 of Conformations by ^1^H-NMR Spectroscopy and Structural Studies
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              7640
_journal_page_last               7652
_journal_paper_doi               10.1021/jo049097o
_journal_volume                  69
_journal_year                    2004
_chemical_formula_moiety         'C21 H21 N5, 2Br, C H4 O'
_chemical_formula_sum            'C22 H25 Br2 N5 O'
_chemical_formula_weight         535.28
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_cell_angle_alpha                80.5080(10)
_cell_angle_beta                 84.6670(10)
_cell_angle_gamma                78.3820(10)
_cell_formula_units_Z            2
_cell_length_a                   8.8032(8)
_cell_length_b                   9.5861(9)
_cell_length_c                   14.0000(10)
_cell_measurement_temperature    293(2)
_cell_volume                     1139.20(17)
_exptl_crystal_density_diffrn    1.56
_cod_original_formula_sum        'C22 H25 Br2 N5 O1'
_cod_database_code               4021165
Azolium-Linked Cyclophanes: A Comprehensive Examination of Conformations by ^1^H-NMR Spectroscopy and Structural Studies
Murray V. Baker; Mark J. Bosnich; David H. Brown; Lindsay T. Byrne; Valerie J. Hesler; Brian W. Skelton; Allan H. White; Charlotte C. Williams; Journal of Organic Chemistry 69 (2004) 7640–7652; doi:10.1021/jo049097o

data_4021166
_publ_section_title
;
 Azolium-Linked Cyclophanes: A Comprehensive Examination
 of Conformations by ^1^H-NMR Spectroscopy and Structural Studies
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              7640
_journal_page_last               7652
_journal_paper_doi               10.1021/jo049097o
_journal_volume                  69
_journal_year                    2004
_chemical_formula_moiety         'C24 H27 N5, 2Br, C H4 O'
_chemical_formula_sum            'C25 H31 Br2 N5 O'
_chemical_formula_weight         577.37
_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                90.00000
_cell_angle_beta                 96.921(2)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   8.7650(5)
_cell_length_b                   11.6935(7)
_cell_length_c                   25.160(2)
_cell_measurement_temperature    150(2)
_cell_volume                     2560.0(3)
_exptl_crystal_density_diffrn    1.498
_cod_original_sg_symbol_Hall     -p_2ybc
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C25 H31 Br2 N5 O1'
_cod_database_code               4021166
Azolium-Linked Cyclophanes: A Comprehensive Examination of Conformations by ^1^H-NMR Spectroscopy and Structural Studies
Murray V. Baker; Mark J. Bosnich; David H. Brown; Lindsay T. Byrne; Valerie J. Hesler; Brian W. Skelton; Allan H. White; Charlotte C. Williams; Journal of Organic Chemistry 69 (2004) 7640–7652; doi:10.1021/jo049097o

data_4021167
_publ_section_title
;
 Azolium-Linked Cyclophanes: A Comprehensive Examination
 of Conformations by ^1^H-NMR Spectroscopy and Structural Studies
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              7640
_journal_page_last               7652
_journal_paper_doi               10.1021/jo049097o
_journal_volume                  69
_journal_year                    2004
_chemical_formula_moiety         'C30 H38 N4, 2Br, 1.5(C H4 O), H2 O'
_chemical_formula_sum            'C31.5 H46 Br2 N4 O2.5'
_chemical_formula_weight         680.55
_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                90.00000
_cell_angle_beta                 101.0660(10)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            8
_cell_length_a                   18.6610(10)
_cell_length_b                   23.0190(10)
_cell_length_c                   15.0869(8)
_cell_measurement_temperature    150(2)
_cell_volume                     6360.2(6)
_exptl_crystal_density_diffrn    1.421
_cod_original_sg_symbol_Hall     -p_2ybc
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4021167
Azolium-Linked Cyclophanes: A Comprehensive Examination of Conformations by ^1^H-NMR Spectroscopy and Structural Studies
Murray V. Baker; Mark J. Bosnich; David H. Brown; Lindsay T. Byrne; Valerie J. Hesler; Brian W. Skelton; Allan H. White; Charlotte C. Williams; Journal of Organic Chemistry 69 (2004) 7640–7652; doi:10.1021/jo049097o

data_4021168
_publ_section_title
;
 Azolium-Linked Cyclophanes: A Comprehensive Examination
 of Conformations by ^1^H-NMR Spectroscopy and Structural Studies
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              7640
_journal_page_last               7652
_journal_paper_doi               10.1021/jo049097o
_journal_volume                  69
_journal_year                    2004
_chemical_formula_moiety         'C25 H21 N4, 2Br, 2(H2 O)'
_chemical_formula_sum            'C25 H32 Br2 N4 O2'
_chemical_formula_weight         580.37
_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                90.00000
_cell_angle_beta                 91.6040(10)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   9.7626(9)
_cell_length_b                   13.5268(10)
_cell_length_c                   19.073(2)
_cell_measurement_temperature    150(2)
_cell_volume                     2517.7(4)
_exptl_crystal_density_diffrn    1.531
_cod_original_sg_symbol_Hall     -p_2ybc
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4021168
Azolium-Linked Cyclophanes: A Comprehensive Examination of Conformations by ^1^H-NMR Spectroscopy and Structural Studies
Murray V. Baker; Mark J. Bosnich; David H. Brown; Lindsay T. Byrne; Valerie J. Hesler; Brian W. Skelton; Allan H. White; Charlotte C. Williams; Journal of Organic Chemistry 69 (2004) 7640–7652; doi:10.1021/jo049097o

data_4021169
_publ_section_title
;
 Azolium-Linked Cyclophanes: A Comprehensive Examination
 of Conformations by ^1^H-NMR Spectroscopy and Structural Studies
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              7640
_journal_page_last               7652
_journal_paper_doi               10.1021/jo049097o
_journal_volume                  69
_journal_year                    2004
_chemical_formula_moiety         'C30 H38 N4, 2Br, 3(C H4 O)'
_chemical_formula_sum            'C33 H50 Br2 N4 O5'
_chemical_formula_weight         742.59
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_cell_angle_alpha                92.181(2)
_cell_angle_beta                 105.020(2)
_cell_angle_gamma                112.622(2)
_cell_formula_units_Z            2
_cell_length_a                   10.5409(7)
_cell_length_b                   13.3867(9)
_cell_length_c                   14.1980(10)
_cell_measurement_temperature    150(2)
_cell_volume                     1764.7(2)
_exptl_crystal_density_diffrn    1.398
_cod_database_code               4021169
Azolium-Linked Cyclophanes: A Comprehensive Examination of Conformations by ^1^H-NMR Spectroscopy and Structural Studies
Murray V. Baker; Mark J. Bosnich; David H. Brown; Lindsay T. Byrne; Valerie J. Hesler; Brian W. Skelton; Allan H. White; Charlotte C. Williams; Journal of Organic Chemistry 69 (2004) 7640–7652; doi:10.1021/jo049097o

data_4021170
_publ_section_title
;
 Azolium-Linked Cyclophanes: A Comprehensive Examination
 of Conformations by ^1^H-NMR Spectroscopy and Structural Studies
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              7640
_journal_page_last               7652
_journal_paper_doi               10.1021/jo049097o
_journal_volume                  69
_journal_year                    2004
_chemical_formula_moiety         'C28 H34 N4, 2Br,3.5(H2 O)'
_chemical_formula_sum            'C28 H41 Br2 N4 O4'
_chemical_formula_weight         649.53
_space_group_crystal_system      tetragonal
_space_group_IT_number           136
_space_group_name_Hall           '-P 4n 2n'
_space_group_name_H-M_alt        'P 42/m n m'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   13.625(4)
_cell_length_b                   13.625(4)
_cell_length_c                   17.100(3)
_cell_measurement_temperature    300(2)
_cell_volume                     3174(2)
_exptl_crystal_density_diffrn    1.378
_cod_depositor_comments
;
 Updating space group information.

 Antanas Vaitkus,
 2018-06-08

 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-02-14

 Changing the _atom_site_occupancy data item value from '?' to '1'
 for all fully occupied atoms.

 Antanas Vaitkus,
 2017-02-14
;
_cod_original_sg_symbol_Hall     -p_4n_2n
_cod_original_sg_symbol_H-M      'P 42/mnm'
_cod_database_code               4021170
Azolium-Linked Cyclophanes: A Comprehensive Examination of Conformations by ^1^H-NMR Spectroscopy and Structural Studies
Murray V. Baker; Mark J. Bosnich; David H. Brown; Lindsay T. Byrne; Valerie J. Hesler; Brian W. Skelton; Allan H. White; Charlotte C. Williams; Journal of Organic Chemistry 69 (2004) 7640–7652; doi:10.1021/jo049097o

data_4021171
_publ_section_title
;
 Azolium-Linked Cyclophanes: A Comprehensive Examination
 of Conformations by ^1^H-NMR Spectroscopy and Structural Studies
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              7640
_journal_page_last               7652
_journal_paper_doi               10.1021/jo049097o
_journal_volume                  69
_journal_year                    2004
_chemical_formula_moiety         'C22 H22 N, 2Br, C H4 O'
_chemical_formula_sum            'C23 H26 Br2 N4 O'
_chemical_formula_weight         534.33
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_cell_angle_alpha                69.0560(10)
_cell_angle_beta                 89.7690(10)
_cell_angle_gamma                72.9410(10)
_cell_formula_units_Z            2
_cell_length_a                   8.8418(7)
_cell_length_b                   11.9780(10)
_cell_length_c                   12.1904(10)
_cell_measurement_temperature    300(2)
_cell_volume                     1145.33(16)
_exptl_crystal_density_diffrn    1.549
_cod_original_formula_sum        'C23 H26 Br2 N4 O1'
_cod_database_code               4021171
Chromogenic Charge Transfer Cleft-Type Tetrahydrobenzoxanthene Enantioselective Receptors for Dinitrobenzoylamino Acids
Ana I. Oliva; Luis Simón; Francisco M. Muñiz; Francisca Sanz; Caridad Ruiz-Valero; Joaquń R. Morán; Journal of Organic Chemistry 69 (2004) 6883–6885; doi:10.1021/jo049113h

data_4021172
_publ_section_title
;
 Chromogenic Charge Transfer Cleft-Type Tetrahydrobenzoxanthene
 Enantioselective Receptors for Dinitrobenzoylamino Acids
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              6883
_journal_page_last               6885
_journal_paper_doi               10.1021/jo049113h
_journal_volume                  69
_journal_year                    2004
_chemical_formula_moiety         'C35 H39 Cl N2 O5, C8 H8 O2'
_chemical_formula_sum            'C43 H47 Cl N2 O7'
_chemical_formula_weight         739.28
_space_group_IT_number           148
_symmetry_cell_setting           rhombohedral
_symmetry_space_group_name_Hall  '-P 3*'
_symmetry_space_group_name_H-M   'R -3 :R'
_cell_angle_alpha                118.60(2)
_cell_angle_beta                 118.60(2)
_cell_angle_gamma                118.60(2)
_cell_formula_units_Z            6
_cell_length_a                   27.211(3)
_cell_length_b                   27.211(3)
_cell_length_c                   27.211(3)
_cell_measurement_temperature    293(2)
_cell_volume                     6150(25)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.196
_refine_ls_R_factor_obs          0.0783
_refine_ls_wR_factor_obs         0.2303
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Rhombohedral' changed to 'rhombohedral'
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      'R -3'
_cod_database_code               4021172