LMucko/crystallography-open-database huggingface dataset:
Blue-to-green electrophosphorescence of iridium-based cyclometallated materials
Andy Holmes; Richard M. W. Friend; Anna Hayer; K. Anna; Chris S.K. Mak; Sofia I. Pascu; S.E. Watkins; Chemical Communications  (2005) –; doi:10.1039/b508695g

data_7100245
_publ_section_title
;
Blue-to-green electrophosphorescence of iridium-based
cyclometallated materials
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b508695g
_journal_year                    2005
_chemical_formula_moiety         ' C32 H16 Br2 Cl6 F7 Ir1 N6 '
_chemical_formula_sum            'C32 H16 Br2 Cl6 F7 Ir N6'
_chemical_formula_weight         1182.25
_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
_cell_angle_beta                 101.4341(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.2543(1)
_cell_length_b                   21.6017(3)
_cell_length_c                   17.3654(3)
_cell_measurement_temperature    180
_cell_volume                     3770.27(9)
_diffrn_ambient_temperature      180
_exptl_crystal_density_diffrn    2.083
_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_original_formula_sum        ' C32 H16 Br2 Cl6 F7 Ir1 N6 '
_cod_database_code               7100245
First EXAFS studies on aurophilic interactions in solution
M. Lagunas; H.de la Riva; Christopher Hardacre; Mark Nieuwenhuyzen; A. Pintado-Alba; Chemical Communications  (2005) –; doi:10.1039/b508863a

data_7100246
_publ_section_title
;
First EXAFS studies on aurophilic interactions in
solution
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b508863a
_journal_year                    2005
_chemical_formula_sum            'C50 H42 Au2 O P2 S2'
_chemical_formula_weight         1178.83
_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                81.769(5)
_cell_angle_beta                 70.825(5)
_cell_angle_gamma                71.182(5)
_cell_formula_units_Z            2
_cell_length_a                   11.295(3)
_cell_length_b                   13.536(3)
_cell_length_c                   15.667(4)
_cell_measurement_temperature    153(2)
_cell_volume                     2139.7(9)
_diffrn_ambient_temperature      153(2)
_exptl_crystal_density_diffrn    1.830
_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               7100246
An organic‒inorganic hybrid material constructed from a three-dimensional coordination complex cationic framework and entrapped hexadecavanadate clusters
Liu, Shuxia; Xie, Linhua; Gao, Bo; Zhang, Chundan; Sun, Chunyan; Li, Dehui; Su, Zhongmin; Chemical Communications (Cambridge, United Kingdom)  (2005) 5023–5025; doi:10.1039/b508930a

data_7100247
_publ_section_title
;
 An organic--inorganic hybrid material constructed from a three-dimensional
 coordination complex cationic framework and entrapped hexadecavanadate
 clusters
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   40
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              5023
_journal_page_last               5025
_journal_paper_doi               10.1039/b508930a
_journal_year                    2005
_chemical_formula_sum            'C50 H52 Cl N10 Ni2 O44 V16'
_chemical_formula_weight         2464.93
_space_group_IT_number           118
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P -4 -2n'
_symmetry_space_group_name_H-M   'P -4 n 2'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   17.074(2)
_cell_length_b                   17.074(2)
_cell_length_c                   14.606(3)
_cell_measurement_temperature    293(2)
_cell_volume                     4257.8(12)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.923
_cod_database_code               7100247
An organic‒inorganic hybrid material constructed from a three-dimensional coordination complex cationic framework and entrapped hexadecavanadate clusters
Liu, Shuxia; Xie, Linhua; Gao, Bo; Zhang, Chundan; Sun, Chunyan; Li, Dehui; Su, Zhongmin; Chemical Communications (Cambridge, United Kingdom)  (2005) 5023–5025; doi:10.1039/b508930a

data_7100248
_publ_section_title
;
 An organic--inorganic hybrid material constructed from a three-dimensional
 coordination complex cationic framework and entrapped hexadecavanadate
 clusters
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   40
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              5023
_journal_page_last               5025
_journal_paper_doi               10.1039/b508930a
_journal_year                    2005
_chemical_formula_sum            'C50 H52 Cl N10 Ni2 O44 V16'
_chemical_formula_weight         2464.93
_space_group_IT_number           118
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P -4 -2n'
_symmetry_space_group_name_H-M   'P -4 n 2'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   17.074(2)
_cell_length_b                   17.074(2)
_cell_length_c                   14.606(3)
_cell_measurement_temperature    293(2)
_cell_volume                     4257.8(12)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.923
_cod_database_code               7100248
Hydrogen-bonded self-assemblies in a polychlorotriphenylmethyl radical derivative substituted with six meta-carboxylic acid groups
J. Veciana; Neus Domingo; Daniel Maspoch; Nans Roques; Concepcio Rovira; Daniel Ruiz-Molina; Javier Tejada; Klaus Wurst; Chemical Communications  (2005) –; doi:10.1039/b508952b

data_7100249
_publ_section_title
;
Hydrogen-bonded self-assemblies in a
polychlorotriphenylmethyl radical derivative substituted with six
meta-carboxylic acid groups
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b508952b
_journal_year                    2005
_chemical_formula_sum            'C37 H36 Cl9 O15'
_chemical_formula_weight         1039.71
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   15.6488(8)
_cell_length_b                   15.6488(6)
_cell_length_c                   33.8402(7)
_cell_measurement_temperature    233(2)
_cell_volume                     7176.7(5)
_diffrn_ambient_temperature      233(2)
_exptl_crystal_density_diffrn    1.443
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               7100249
Hydrogen-bonded self-assemblies in a polychlorotriphenylmethyl radical derivative substituted with six meta-carboxylic acid groups
J. Veciana; Neus Domingo; Daniel Maspoch; Nans Roques; Concepcio Rovira; Daniel Ruiz-Molina; Javier Tejada; Klaus Wurst; Chemical Communications  (2005) –; doi:10.1039/b508952b

data_7100250
_publ_section_title
;
Hydrogen-bonded self-assemblies in a
polychlorotriphenylmethyl radical derivative substituted with six
meta-carboxylic acid groups
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b508952b
_journal_year                    2005
_chemical_formula_sum            'C49 H54 Cl9 O18'
_chemical_formula_weight         1249.97
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   24.9133(6)
_cell_length_b                   24.9133(8)
_cell_length_c                   15.0874(8)
_cell_measurement_temperature    233(2)
_cell_volume                     8109.7(5)
_diffrn_ambient_temperature      233(2)
_exptl_crystal_density_diffrn    1.536
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               7100250
Combining Two-Directional Synthesis and Tandem Reactions: Unexpected Desymmetrisation by Triazole Fragmentation
R. Stockman; David L. Hughes; Martin Rejzek; van Maarseveen, Jan H.; Chemical Communications  (2005) –; doi:10.1039/b508969g

data_7100251
_publ_section_title
;
Combining Two-Directional Synthesis and Tandem
Reactions: Unexpected Desymmetrisation by Triazole Fragmentation
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b508969g
_journal_year                    2005
_chemical_formula_moiety         'C17 H29 N3 O4'
_chemical_formula_structural     C9H15N-CH2COOEt-2,-C(NNH2)COOEt-10
_chemical_formula_sum            'C17 H29 N3 O4'
_chemical_formula_weight         339.43
_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                104.54(2)
_cell_angle_beta                 93.23(3)
_cell_angle_gamma                80.363(18)
_cell_formula_units_Z            2
_cell_length_a                   8.048(2)
_cell_length_b                   15.296(3)
_cell_length_c                   7.872(3)
_cell_measurement_temperature    293(2)
_cell_volume                     924.7(4)
_diffrn_ambient_temperature      293(1)
_exptl_crystal_density_diffrn    1.219
_cod_database_code               7100251
Reversal of Facial Selectivity in Complex Diels-Alder Reaction.
J.A. Funel; L. Ricard; J. Prunet; Chemical Communications  (2005) –; doi:10.1039/b509041e

data_7100252
_publ_section_title
;
Reversal of Facial Selectivity in Complex Diels-Alder Reaction.
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b509041e
_journal_year                    2005
_chemical_formula_sum            'C18 H21 Br O4'
_chemical_formula_weight         381.26
_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                 102.2600(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.1750(10)
_cell_length_b                   15.3160(10)
_cell_length_c                   11.4560(10)
_cell_measurement_temperature    150.0(1)
_cell_volume                     1573.1(2)
_diffrn_ambient_temperature      150.0(1)
_exptl_crystal_density_diffrn    1.610
_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               7100252
; Chemical Communications  (2005) –; doi:10.1039/b509041e

data_7100253
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b509041e
_journal_year                    2005
_chemical_formula_sum            'C29 H45 N O4 Si2'
_chemical_formula_weight         527.84
_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                101.6800(10)
_cell_angle_beta                 102.9000(10)
_cell_angle_gamma                89.8000(10)
_cell_formula_units_Z            4
_cell_length_a                   11.2940(10)
_cell_length_b                   16.4190(10)
_cell_length_c                   17.5230(10)
_cell_measurement_temperature    150.0(10)
_cell_volume                     3098.8(4)
_diffrn_ambient_temperature      150.0(10)
_exptl_crystal_density_diffrn    1.131
_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               7100253
Unique Self-Assembled 2D Metal-Tetrazolate networks: Crystal Structure and Magnetic Properties of [M(pmtz)2] (M=Co(II) and Fe(II); Hpmzt=5 (pyrimidyl)tetrazole)
E. Colacio; Raikko Kivekas; Antonio Rodriguez; Chemical Communications  (2005) –; doi:10.1039/b509069e

data_7100254
_publ_section_title
;
Unique Self-Assembled 2D Metal-Tetrazolate networks:
Crystal Structure and Magnetic Properties of [M(pmtz)2] (M=Co(II) and
Fe(II); Hpmzt=5 (pyrimidyl)tetrazole)
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b509069e
_journal_year                    2005
_chemical_formula_sum            'C10 H6 Co N12'
_chemical_formula_weight         353.20
_chemical_name_common            (Co(C5N6H3)2)
_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            4
_cell_length_a                   8.2299(6)
_cell_length_b                   9.3483(7)
_cell_length_c                   17.8999(14)
_cell_measurement_temperature    293(2)
_cell_volume                     1377.14(18)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.704
_cod_database_code               7100254
Unique Self-Assembled 2D Metal-Tetrazolate networks: Crystal Structure and Magnetic Properties of [M(pmtz)2] (M=Co(II) and Fe(II); Hpmzt=5 (pyrimidyl)tetrazole)
E. Colacio; Raikko Kivekas; Antonio Rodriguez; Chemical Communications  (2005) –; doi:10.1039/b509069e

data_7100255
_publ_section_title
;
Unique Self-Assembled 2D Metal-Tetrazolate networks:
Crystal Structure and Magnetic Properties of [M(pmtz)2] (M=Co(II) and
Fe(II); Hpmzt=5 (pyrimidyl)tetrazole)
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b509069e
_journal_year                    2005
_chemical_formula_sum            'C10 H6 Fe N12'
_chemical_formula_weight         350.12
_chemical_name_common            '[Fe(C5N6H3)2]'
_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            4
_cell_length_a                   8.0193(5)
_cell_length_b                   8.7837(5)
_cell_length_c                   18.0385(11)
_cell_measurement_temperature    100(2)
_cell_volume                     1270.62(13)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.830
_cod_database_code               7100255
A geometric switching approach toward thermal activation of metalloenediynes
J. Zaleski; Chemical Communications  (2005) –; doi:10.1039/b509125j

data_7100256
_publ_section_title
;
A geometric switching approach toward thermal activation of
metalloenediynes
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b509125j
_journal_year                    2005
_chemical_formula_moiety         'C26 H18 Cu N2 S2, P F6, 0.75 C H2 Cl2'
_chemical_formula_sum            'C26.75 H19.5 Cl1.5 Cu F6 N2 P S2'
_chemical_formula_weight         694.75
_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                83.414(6)
_cell_angle_beta                 75.378(6)
_cell_angle_gamma                68.398(5)
_cell_formula_units_Z            4
_cell_length_a                   11.893(3)
_cell_length_b                   15.257(4)
_cell_length_c                   16.966(4)
_cell_measurement_temperature    130(2)
_cell_volume                     2768.9(12)
_diffrn_ambient_temperature      130(2)
_exptl_crystal_density_diffrn    1.667
_cod_original_formula_sum        'C26.75 H19.50 Cl1.50 Cu F6 N2 P S2'
_cod_database_code               7100256
; Chemical Communications  (2005) –; doi:10.1039/b509125j

data_7100257
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b509125j
_journal_year                    2005
_chemical_formula_structural     '[Pd(C26H18N2S2)]+2, 2[BF4]-, MecN'
_chemical_formula_sum            'C28 H21 B2 F8 N3 Pd S2'
_chemical_formula_weight         743.62
_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                 93.675(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.2183(14)
_cell_length_b                   11.6622(13)
_cell_length_c                   18.790(2)
_cell_measurement_temperature    113(2)
_cell_volume                     2890.5(5)
_diffrn_ambient_temperature      113(2)
_exptl_crystal_density_diffrn    1.709
_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_database_code               7100257
; Chemical Communications  (2005) –; doi:10.1039/b509125j

data_7100258
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b509125j
_journal_year                    2005
_chemical_formula_sum            'C26 H20 B2 F8 N2 Pd S2'
_chemical_formula_weight         704.58
_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                85.756(2)
_cell_angle_beta                 88.366(2)
_cell_angle_gamma                71.6800(10)
_cell_formula_units_Z            2
_cell_length_a                   7.9642(5)
_cell_length_b                   9.4857(6)
_cell_length_c                   17.9043(11)
_cell_measurement_temperature    120(2)
_cell_volume                     1280.50(14)
_diffrn_ambient_temperature      120(2)
_exptl_crystal_density_diffrn    1.827
_cod_database_code               7100258
; Chemical Communications  (2005) –; doi:10.1039/b509125j

data_7100259
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b509125j
_journal_year                    2005
_chemical_formula_sum            'C26 H18 N2 S2'
_chemical_formula_weight         422.54
_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                86.300(2)
_cell_angle_beta                 81.141(2)
_cell_angle_gamma                88.620(2)
_cell_formula_units_Z            2
_cell_length_a                   7.8181(6)
_cell_length_b                   11.2558(9)
_cell_length_c                   11.7943(9)
_cell_measurement_temperature    130(2)
_cell_volume                     1023.26(14)
_diffrn_ambient_temperature      130(2)
_exptl_crystal_density_diffrn    1.371
_cod_database_code               7100259
Highly effective phosphate electrochemical sensor based on tetrathiafulvalene
Wei Xu.; Haiyan Lu.; Daoben Zhu.; Chemical Communications  (2005) –; doi:10.1039/b509133k

data_7100260
_publ_section_title
;
Highly effective phosphate electrochemical sensor
based on tetrathiafulvalene
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b509133k
_journal_year                    2005
_chemical_formula_sum            'C14 H12 N2 O S6'
_chemical_formula_weight         416.62
_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                 90.98(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.683(2)
_cell_length_b                   16.387(3)
_cell_length_c                   10.065(2)
_cell_measurement_temperature    293(2)
_cell_volume                     1761.7(6)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.571
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7100260
Diastereoselective formation and optical activity of an M4L6 cage complex
Mike Ward; Stephen P. Argent; J. Jeffery; T. Riis-Johannessen; Chemical Communications  (2005) –; doi:10.1039/b509239f

data_7100261
_publ_section_title
;
Diastereoselective formation and optical activity of
an M4L6 cage complex
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b509239f
_journal_year                    2005
_chemical_formula_sum            'C239 H262 B8 Cl22 F32 N36 O0 Zn4'
_chemical_formula_weight         5374.71
_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                 134.9860(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   32.3394(5)
_cell_length_b                   22.8698(4)
_cell_length_c                   22.8658(6)
_cell_measurement_temperature    100(2)
_cell_volume                     11961.1(4)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.492
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               7100261