LMucko/crystallography-open-database huggingface dataset:
Highly regio-, chemo- and diastereoselective synthesis of epoxy-bridged spirocycles: A novel observation of reverse selectivity
Sengodagounder Muthusamy; Janagiraman Krishnamurthi; Munirathinam Nethaji; Chemical Communications  (2005) –; doi:10.1039/b504692k

data_7100097
_publ_section_title
;
Highly regio-, chemo- and diastereoselective synthesis
of epoxy-bridged spirocycles: A novel observation of reverse selectivity
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b504692k
_journal_year                    2005
_chemical_formula_sum            'C17 H18 O3'
_chemical_formula_weight         270.31
_chemical_name_common
'oxabridged spirocyclic six-membered-ring system'
_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                 103.010(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.322(3)
_cell_length_b                   9.237(2)
_cell_length_c                   13.982(4)
_cell_measurement_temperature    273(2)
_cell_volume                     1424.8(6)
_diffrn_ambient_temperature      273(2)
_exptl_crystal_density_diffrn    1.260
_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               7100097
A new route to metallacycloalkanes
John Moss; Katja Dralle; Nastassia L. Jaffa; le Roex,Tanya; Akella Sivaramakrishna; Susan Travis; Nicholas D. Watermeyer; Chemical Communications  (2005) –; doi:10.1039/b504747a

data_7100098
_publ_section_title
;
A new route to metallacycloalkanes
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b504747a
_journal_year                    2005
_chemical_formula_moiety         'C44 H44 P2 Pt . 0.5(C6 H14)'
_chemical_formula_sum            'C47 H51 P2 Pt'
_chemical_formula_weight         872.95
_chemical_melting_point          386(8)
_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                 108.6080(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.2027(2)
_cell_length_b                   10.35250(10)
_cell_length_c                   23.4504(3)
_cell_measurement_temperature    103(2)
_cell_volume                     3957.98(8)
_diffrn_ambient_temperature      103(2)
_exptl_crystal_density_diffrn    1.393
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '105-120%C' was changed to '386(8)' -
it was converted from degrees Celsius(C) to Kelvins(K), 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_database_code               7100098
A new route to metallacycloalkanes
John Moss; Katja Dralle; Nastassia L. Jaffa; le Roex,Tanya; Akella Sivaramakrishna; Susan Travis; Nicholas D. Watermeyer; Chemical Communications  (2005) –; doi:10.1039/b504747a

data_7100099
_publ_section_title
;
A new route to metallacycloalkanes
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b504747a
_journal_year                    2005
_chemical_formula_moiety         'C42 H40 P2 Pt'
_chemical_formula_sum            'C42 H40 P2 Pt'
_chemical_formula_weight         801.77
_chemical_melting_point          441.1(10)
_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                94.0010(10)
_cell_angle_beta                 106.2610(10)
_cell_angle_gamma                103.1610(10)
_cell_formula_units_Z            2
_cell_length_a                   10.14050(10)
_cell_length_b                   10.3988(2)
_cell_length_c                   17.2796(3)
_cell_measurement_temperature    173(2)
_cell_volume                     1685.81(5)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.580
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '167-169%C' was changed to
'441.1(10)' - it was converted from degrees Celsius(C) to Kelvins(K),
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_database_code               7100099
J.H. Thurston; D.C. Swenson; L. Messerle; Chemical Communications  (2005) –; doi:10.1039/b504864h

data_7100100
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b504864h
_journal_year                    2005
_chemical_formula_sum            'Bi9 Cl5 H12 O37'
_chemical_formula_weight         2662.17
_space_group_IT_number           8
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'I -2y'
_symmetry_space_group_name_H-M   'I 1 m 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 92.85(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.983(2)
_cell_length_b                   16.774(3)
_cell_length_c                   10.608(2)
_cell_measurement_temperature    293(2)
_cell_volume                     1774.2(6)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    4.983
_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      'I m'
_cod_original_formula_sum        'H12 Bi9 Cl5 O37'
_cod_database_code               7100100
; Chemical Communications  (2005) –; doi:10.1039/b504864h

data_7100101
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b504864h
_journal_year                    2005
_chemical_formula_sum            'C28 H78 Bi9 Cl5 O42'
_chemical_formula_weight         3144.97
_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                 106.87(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.434(3)
_cell_length_b                   26.027(5)
_cell_length_c                   20.985(4)
_cell_measurement_temperature    293(2)
_cell_volume                     7022(2)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    2.975
_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               7100101
The Ru (II)-supported heptatungstates [HXW7O28RU(dmso)3]6 (X = P,As)
Ulrich Kortz; Lihua Bi.; Michael H. Dickman; Ina Dix; Chemical Communications  (2005) –; doi:10.1039/b504903m

data_7100102
_publ_section_title
;
The Ru (II)-supported heptatungstates
[HXW7O28RU(dmso)3]6 (X = P,As)
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b504903m
_journal_year                    2005
_chemical_formula_sum            'C6 H43 Cs4 Na2 O43 P Ru S3 W7'
_chemical_formula_weight         2896.4
_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                 97.363(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.8045(10)
_cell_length_b                   14.1144(12)
_cell_length_c                   30.313(3)
_cell_measurement_temperature    100(2)
_cell_volume                     5009.0(7)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    3.708
_refine_diff_density_rms         0.333
_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        'C6 Cs4 H43 Na2 O43 P Ru S3 W7'
_cod_database_code               7100102
The Ru (II)-supported heptatungstates [HXW7O28RU(dmso)3]6 (X = P,As)
Ulrich Kortz; Lihua Bi.; Michael H. Dickman; Ina Dix; Chemical Communications  (2005) –; doi:10.1039/b504903m

data_7100103
_publ_section_title
;
The Ru (II)-supported heptatungstates
[HXW7O28RU(dmso)3]6 (X = P,As)
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b504903m
_journal_year                    2005
_chemical_formula_sum            'C6 H35 As Cs2 Na4 O39 Ru S3 W7'
_chemical_formula_weight         2648.5
_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                 92.0370(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.8022(6)
_cell_length_b                   23.4210(10)
_cell_length_c                   16.4215(7)
_cell_measurement_temperature    298(2)
_cell_volume                     5689.4(4)
_diffrn_ambient_temperature      273(2)
_exptl_crystal_density_diffrn    2.940
_exptl_crystal_density_meas      0
_refine_diff_density_rms         0.995
_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        'As C6 Cs2 H35 Na4 O39 Ru S3 W7'
_cod_database_code               7100103
Influencing The Nuclearity and Constitution of Heterometallic Rings Via Templates
R. Winpenny; Andrei S. Batsanov; Finn Krebs Larsen; Chris Muryn; Jacob Overgaard; S.J. Teat; Grigore A. Timco; Chemical Communications  (2005) –; doi:10.1039/b504912a

data_7100104
_publ_section_title
;
Influencing The Nuclearity and Constitution of
Heterometallic Rings Via Templates
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b504912a
_journal_year                    2005
_chemical_formula_sum            'C108 H194 Cr9 F12 N Ni O37'
_chemical_formula_weight         2853.35
_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                90.000(10)
_cell_angle_beta                 112.940(10)
_cell_angle_gamma                90.000(10)
_cell_formula_units_Z            4
_cell_length_a                   31.133(5)
_cell_length_b                   17.213(5)
_cell_length_c                   32.873(5)
_cell_measurement_temperature    293(2)
_cell_volume                     16223(6)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.168
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               7100104
Influencing The Nuclearity and Constitution of Heterometallic Rings Via Templates
R. Winpenny; Andrei S. Batsanov; Finn Krebs Larsen; Chris Muryn; Jacob Overgaard; S.J. Teat; Grigore A. Timco; Chemical Communications  (2005) –; doi:10.1039/b504912a

data_7100105
_publ_section_title
;
Influencing The Nuclearity and Constitution of
Heterometallic Rings Via Templates
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b504912a
_journal_year                    2005
_chemical_formula_sum            'C104 H190 Cr8 F12 N4 Ni2 O39'
_chemical_formula_weight         2882.02
_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                 114.734(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   20.328(2)
_cell_length_b                   17.410(2)
_cell_length_c                   23.585(2)
_cell_measurement_temperature    100(2)
_cell_volume                     7581.2(14)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.241
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7100105
Influencing The Nuclearity and Constitution of Heterometallic Rings Via Templates
R. Winpenny; Andrei S. Batsanov; Finn Krebs Larsen; Chris Muryn; Jacob Overgaard; S.J. Teat; Grigore A. Timco; Chemical Communications  (2005) –; doi:10.1039/b504912a

data_7100106
_publ_section_title
;
Influencing The Nuclearity and Constitution of
Heterometallic Rings Via Templates
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b504912a
_journal_year                    2005
_chemical_formula_sum            'C97 H182 Cd Cr8 F9 N O37'
_chemical_formula_weight         2653.84
_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                 91.663(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.3987(8)
_cell_length_b                   22.2606(8)
_cell_length_c                   31.3094(14)
_cell_measurement_temperature    100(2)
_cell_volume                     13514.5(10)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.304
_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               7100106
Influencing The Nuclearity and Constitution of Heterometallic Rings Via Templates
R. Winpenny; Andrei S. Batsanov; Finn Krebs Larsen; Chris Muryn; Jacob Overgaard; S.J. Teat; Grigore A. Timco; Chemical Communications  (2005) –; doi:10.1039/b504912a

data_7100107
_publ_section_title
;
Influencing The Nuclearity and Constitution of
Heterometallic Rings Via Templates
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b504912a
_journal_year                    2005
_chemical_formula_sum            'C104 H200 Cr9 F12 N Ni O40'
_chemical_formula_weight         2859.36
_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                 90.054(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   19.9340(12)
_cell_length_b                   16.0192(11)
_cell_length_c                   26.2060(17)
_cell_measurement_temperature    100(2)
_cell_volume                     8368.3(9)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.134
_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               7100107
Influencing The Nuclearity and Constitution of Heterometallic Rings Via Templates
R. Winpenny; Andrei S. Batsanov; Finn Krebs Larsen; Chris Muryn; Jacob Overgaard; S.J. Teat; Grigore A. Timco; Chemical Communications  (2005) –; doi:10.1039/b504912a

data_7100108
_publ_section_title
;
Influencing The Nuclearity and Constitution of
Heterometallic Rings Via Templates
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b504912a
_journal_year                    2005
_chemical_formula_sum            'C91 H167 Cr8 F11 N4 Ni O37'
_chemical_formula_weight         2590.98
_space_group_IT_number           165
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-P 3 2"c'
_symmetry_space_group_name_H-M   'P -3 c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   36.0766(12)
_cell_length_b                   36.0766(12)
_cell_length_c                   19.0238(7)
_cell_measurement_temperature    100(2)
_cell_volume                     21442.7(13)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.204
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal' 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               7100108
Influencing The Nuclearity and Constitution of Heterometallic Rings Via Templates
R. Winpenny; Andrei S. Batsanov; Finn Krebs Larsen; Chris Muryn; Jacob Overgaard; S.J. Teat; Grigore A. Timco; Chemical Communications  (2005) –; doi:10.1039/b504912a

data_7100109
_publ_section_title
;
Influencing The Nuclearity and Constitution of
Heterometallic Rings Via Templates
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b504912a
_journal_year                    2005
_chemical_formula_sum            'C104 H186.5 Cr8 F12 N4 Ni2 O36.75'
_chemical_formula_weight         2842.49
_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                 93.890(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.5916(19)
_cell_length_b                   21.808(3)
_cell_length_c                   27.727(4)
_cell_measurement_temperature    150(2)
_cell_volume                     7596.2(19)
_diffrn_ambient_temperature      150(2)
_exptl_crystal_density_diffrn    1.243
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C104 H186.50 Cr8 F12 N4 Ni2 O36.75'
_cod_database_code               7100109
Influencing The Nuclearity and Constitution of Heterometallic Rings Via Templates
R. Winpenny; Andrei S. Batsanov; Finn Krebs Larsen; Chris Muryn; Jacob Overgaard; S.J. Teat; Grigore A. Timco; Chemical Communications  (2005) –; doi:10.1039/b504912a

data_7100110
_publ_section_title
;
Influencing The Nuclearity and Constitution of
Heterometallic Rings Via Templates
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b504912a
_journal_year                    2005
_chemical_formula_moiety         'C90 H162 Cr8 F12 Ni2 O36 2-,2(C13 H26 N 1+)'
_chemical_formula_sum            'C116 H214 Cr8 F12 N2 Ni2 O36'
_chemical_formula_weight         2974.31
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 102.99(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   26.003(3)
_cell_length_b                   19.882(2)
_cell_length_c                   31.266(3)
_cell_measurement_temperature    120(2)
_cell_volume                     15751(3)
_diffrn_ambient_temperature      120(2)
_exptl_crystal_density_diffrn    1.254
_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      'I 2/a'
_cod_database_code               7100110
Influencing The Nuclearity and Constitution of Heterometallic Rings Via Templates
R. Winpenny; Andrei S. Batsanov; Finn Krebs Larsen; Chris Muryn; Jacob Overgaard; S.J. Teat; Grigore A. Timco; Chemical Communications  (2005) –; doi:10.1039/b504912a

data_7100111
_publ_section_title
;
Influencing The Nuclearity and Constitution of
Heterometallic Rings Via Templates
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b504912a
_journal_year                    2005
_chemical_formula_sum            'C107 H198 Cr9 F10 N Ni O40'
_chemical_formula_weight         2855.37
_space_group_IT_number           64
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2ac 2'
_symmetry_space_group_name_H-M   'C m 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                   32.686(3)
_cell_length_b                   20.8976(19)
_cell_length_c                   22.154(2)
_cell_measurement_temperature    100(2)
_cell_volume                     15132(2)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.253
_cod_database_code               7100111