LMucko/crystallography-open-database huggingface dataset:
Masahito Ochiai; Norihiro Tada; Chemical Communications  (2005) –; doi:10.1039/b509269h

data_7100262
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b509269h
_journal_year                    2005
_chemical_formula_moiety         'C17 H22 B F4 N S2 '
_chemical_formula_sum            'C17 H22 B F4 N S2'
_chemical_formula_weight         391.29
_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                88.22(3)
_cell_angle_beta                 110.16(3)
_cell_angle_gamma                109.98(3)
_cell_formula_units_Z            2
_cell_length_a                   9.556(3)
_cell_length_b                   9.578(3)
_cell_length_c                   11.187(4)
_cell_measurement_temperature    93.1
_cell_volume                     899.0(5)
_exptl_crystal_density_diffrn    1.445
_cod_original_formula_sum        'C17 H22 B F4 N S2 '
_cod_database_code               7100262
Crystalline Na-Si(NN) derivatives [Si(NN) = Si{(NCH2tBu)2C6H4-1,2}]: the silylenoid [Si(NN)OMe]-, the dianion [(NN)Si-Si(NN)]2-, and the radical anion c-[Si(NN)]3-.
Barbara Gehrhus; Floria Antolini; P. B. Hitchcock; M. Lappert; Chemical Communications  (2005) –; doi:10.1039/b509310d

data_7100263
_publ_section_title
;
Crystalline Na-Si(NN) derivatives [Si(NN) =
Si{(NCH2tBu)2C6H4-1,2}]: the silylenoid [Si(NN)OMe]-, the dianion
[(NN)Si-Si(NN)]2-, and the radical anion c-[Si(NN)]3-.
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b509310d
_journal_year                    2005
_chemical_formula_moiety         'C50 H94 N4 Na2 O6 Si2'
_chemical_formula_structural     'C50 H94 N4 Na2 O6 Si2'
_chemical_formula_sum            'C50 H94 N4 Na2 O6 Si2'
_chemical_formula_weight         949.45
_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                 102.275(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.0924(4)
_cell_length_b                   11.3065(5)
_cell_length_c                   21.7705(8)
_cell_measurement_temperature    173(2)
_cell_measurement_wavelength     0.71073
_cell_volume                     2908.47(19)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.084
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7100263
; Chemical Communications  (2005) –; doi:10.1039/b509310d

data_7100264
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b509310d
_journal_year                    2005
_chemical_formula_moiety         '(C16 H32 Na1 O4), (C48 H78 N6 Si3)'
_chemical_formula_sum            'C64 H110 N6 Na O4 Si3'
_chemical_formula_weight         1134.84
_space_group_IT_number           176
_space_group_name_Hall           '-P 6c'
_space_group_name_H-M_alt        'P 63/m'
_symmetry_cell_setting           hexagonal
_symmetry_Int_Tables_number      176
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   15.0206(17)
_cell_length_b                   15.0206(17)
_cell_length_c                   16.8690(16)
_cell_measurement_temperature    173(2)
_cell_measurement_wavelength     0.71073
_cell_volume                     3296.1(6)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.143
_cod_original_formula_sum        'C64 H110 N6 Na1 O4 Si3'
_cod_database_code               7100264
; Chemical Communications  (2005) –; doi:10.1039/b509310d

data_7100265
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b509310d
_journal_year                    2005
_chemical_formula_moiety         'C48 H84 N4 Na2 O4 Si2'
_chemical_formula_sum            'C48 H84 N4 Na2 O4 Si2'
_chemical_formula_weight         883.35
_chemical_name_common            ((Na(thf)2(Si(NCH2tBu)2C6H4))2)
_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                 99.723(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.5047(4)
_cell_length_b                   12.1298(4)
_cell_length_c                   16.0628(4)
_cell_measurement_temperature    223(2)
_cell_measurement_wavelength     0.71073
_cell_volume                     2785.48(14)
_diffrn_ambient_temperature      223(2)
_exptl_crystal_density_diffrn    1.053
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7100265
Quinoidal Oligoquinoline: A Novel Quinodimethane Exhibiting High Electroluminescence Efficiency and p-Channel Field Effect Charge Transport
Samson Jenekhe; Amit Babel; Jessica M. Hancock; Christopher J. Tonzola; Chemical Communications  (2005) –; doi:10.1039/b509322h

data_7100266
_publ_section_title
;
Quinoidal Oligoquinoline: A Novel Quinodimethane
Exhibiting High Electroluminescence Efficiency and p-Channel Field
Effect Charge Transport
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b509322h
_journal_year                    2005
_chemical_formula_moiety         'C56 H40 N2, 2(C H Cl3)'
_chemical_formula_sum            'C58 H42 Cl6 N2'
_chemical_formula_weight         979.64
_chemical_name_common            BDBPQ
_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                 120.6771(16)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   17.7390(7)
_cell_length_b                   5.9890(2)
_cell_length_c                   25.1160(10)
_cell_measurement_temperature    130(2)
_cell_volume                     2294.88(15)
_diffrn_ambient_temperature      130(2)
_exptl_crystal_density_diffrn    1.418
_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               7100266
Organocatalytic Asymmetric a-Bromination of Aldehydes and Ketones
Karl Anker Jorgensen; Stephan Bachmann; Soren Bertelsen; Alan Braunton; Nis Halland; Mauro Marigo; Chemical Communications  (2005) –; doi:10.1039/b509366j

data_7100267
_publ_section_title
;
Organocatalytic Asymmetric a-Bromination of Aldehydes
and Ketones
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b509366j
_journal_year                    2005
_chemical_formula_moiety         'C5 H7 Br O2'
_chemical_formula_sum            'C5 H7 Br O2'
_chemical_formula_weight         179.01
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   4.3135(4)
_cell_length_b                   11.327(1)
_cell_length_c                   12.558(1)
_cell_measurement_temperature    100
_cell_volume                     613.57(9)
_diffrn_ambient_temperature      100
_exptl_crystal_density_diffrn    1.938
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 8 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               7100267
Identification of new N-Sb topologies: Understanding the sequential dehydrochloride coupling of primary amines and trichloropnictines
Neil Burford; Ezra Edelstein; Michael J. Ferguson; Jeff C. Landry; Robert McDonald; Chemical Communications  (2005) 5074–5076; doi:10.1039/b509481j

data_7100268
_publ_section_title
;
Identification of new N-Sb topologies: Understanding
the sequential dehydrochloride coupling of primary amines and
trichloropnictines
;
_journal_issue                   40
_journal_name_full               'Chemical Communications'
_journal_page_first              5074
_journal_page_last               5076
_journal_paper_doi               10.1039/b509481j
_journal_year                    2005
_chemical_formula_moiety         'C24 H27 Cl3 N3 Sb3'
_chemical_formula_sum            'C24 H27 Cl3 N3 Sb3'
_chemical_formula_weight         829.09
_chemical_melting_point          443.5(15)
_chemical_name_common
;
2,4,6-trichloro-1,3,5-tris-(2,6-dimethlyanaline)-2,4,6-
tristiba(1,3,5)triazane
;
_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                 96.817(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.376(3)
_cell_length_b                   8.9041(14)
_cell_length_c                   19.122(3)
_cell_measurement_temperature    193(2)
_cell_volume                     2768.6(7)
_diffrn_ambient_temperature      193(2)
_exptl_crystal_density_diffrn    1.989
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '442-445' was changed to '443.5(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/c'
_cod_database_code               7100268
Identification of new N-Sb topologies: Understanding the sequential dehydrochloride coupling of primary amines and trichloropnictines
Neil Burford; Ezra Edelstein; Michael J. Ferguson; Jeff C. Landry; Robert McDonald; Chemical Communications  (2005) 5074–5076; doi:10.1039/b509481j

data_7100269
_publ_section_title
;
Identification of new N-Sb topologies: Understanding
the sequential dehydrochloride coupling of primary amines and
trichloropnictines
;
_journal_issue                   40
_journal_name_full               'Chemical Communications'
_journal_page_first              5074
_journal_page_last               5076
_journal_paper_doi               10.1039/b509481j
_journal_year                    2005
_chemical_formula_moiety         'C24.50 H34 Cl7 N3 Sb2'
_chemical_formula_sum            'C24.5 H34 Cl7 N3 Sb2'
_chemical_formula_weight         862.20
_chemical_melting_point          254.5(5)
_chemical_name_common
'2,6-dimethylanaline - trichlorostibine coordination'
_space_group_IT_number           2
_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                85.8918(10)
_cell_angle_beta                 84.9494(10)
_cell_angle_gamma                73.7057(9)
_cell_formula_units_Z            2
_cell_length_a                   9.9556(7)
_cell_length_b                   10.4211(7)
_cell_length_c                   16.9114(12)
_cell_measurement_temperature    193(2)
_cell_volume                     1675.5(2)
_diffrn_ambient_temperature      193(2)
_exptl_crystal_density_diffrn    1.709
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '254-255' was changed to '254.5(5)' -
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_formula_sum        'C24.50 H34 Cl7 N3 Sb2'
_cod_database_code               7100269
Identification of new N-Sb topologies: Understanding the sequential dehydrochloride coupling of primary amines and trichloropnictines
Neil Burford; Ezra Edelstein; Michael J. Ferguson; Jeff C. Landry; Robert McDonald; Chemical Communications  (2005) 5074–5076; doi:10.1039/b509481j

data_7100270
_publ_section_title
;
Identification of new N-Sb topologies: Understanding
the sequential dehydrochloride coupling of primary amines and
trichloropnictines
;
_journal_issue                   40
_journal_name_full               'Chemical Communications'
_journal_page_first              5074
_journal_page_last               5076
_journal_paper_doi               10.1039/b509481j
_journal_year                    2005
_chemical_formula_moiety         'C16 H19 Cl3 N2 Sb2'
_chemical_formula_sum            'C16 H19 Cl3 N2 Sb2'
_chemical_formula_weight         589.18
_chemical_melting_point          283
_chemical_name_common            Cl2SbN(Dmp)Sb(Cl)N(H)Dmp
_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                 108.9580(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.0005(9)
_cell_length_b                   20.8528(14)
_cell_length_c                   15.5863(10)
_cell_measurement_temperature    193(2)
_cell_volume                     3996.2(5)
_diffrn_ambient_temperature      193(2)
_exptl_crystal_density_diffrn    1.959
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7100270
Synthesis of bis(bora)calix[4]arenes bearing perfluoroaryl substituents
Carl Redshaw; Mark R.J. Elsegood; Chemical Communications  (2005) –; doi:10.1039/b509556e

data_7100271
_publ_section_title
;
Synthesis of bis(bora)calix[4]arenes bearing
perfluoroaryl substituents
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b509556e
_journal_year                    2005
_chemical_formula_sum            'C62 H61 B2 F10 N3 O4'
_chemical_formula_weight         1123.76
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.3771(4)
_cell_length_b                   28.5640(9)
_cell_length_c                   15.3254(5)
_cell_measurement_temperature    150(2)
_cell_volume                     5855.9(3)
_diffrn_ambient_temperature      150(2)
_exptl_crystal_density_diffrn    1.275
_cod_original_sg_symbol_H-M      'P n'
_cod_database_code               7100271
Synthesis of bis(bora)calix[4]arenes bearing perfluoroaryl substituents
Carl Redshaw; Mark R.J. Elsegood; Chemical Communications  (2005) –; doi:10.1039/b509556e

data_7100272
_publ_section_title
;
Synthesis of bis(bora)calix[4]arenes bearing
perfluoroaryl substituents
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b509556e
_journal_year                    2005
_chemical_formula_sum            'C48 H58 B2 Cl2 N2 O4'
_chemical_formula_weight         819.48
_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                 115.137(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.4659(12)
_cell_length_b                   16.7508(12)
_cell_length_c                   18.1131(13)
_cell_measurement_temperature    150(2)
_cell_volume                     4522.8(6)
_diffrn_ambient_temperature      150(2)
_exptl_crystal_density_diffrn    1.204
_cod_original_sg_symbol_H-M      'I 2/a'
_cod_database_code               7100272
Synthesis of bis(bora)calix[4]arenes bearing perfluoroaryl substituents
Carl Redshaw; Mark R.J. Elsegood; Chemical Communications  (2005) –; doi:10.1039/b509556e

data_7100273
_publ_section_title
;
Synthesis of bis(bora)calix[4]arenes bearing
perfluoroaryl substituents
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b509556e
_journal_year                    2005
_chemical_formula_sum            'C60 H62 B2 F10 O4'
_chemical_formula_weight         1058.72
_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                112.636(2)
_cell_angle_beta                 90.622(2)
_cell_angle_gamma                111.418(2)
_cell_formula_units_Z            2
_cell_length_a                   13.5632(12)
_cell_length_b                   14.6088(13)
_cell_length_c                   16.3167(14)
_cell_measurement_temperature    150(2)
_cell_volume                     2734.4(4)
_diffrn_ambient_temperature      150(2)
_exptl_crystal_density_diffrn    1.286
_cod_database_code               7100273
Synthesis of bis(bora)calix[4]arenes bearing perfluoroaryl substituents
Carl Redshaw; Mark R.J. Elsegood; Chemical Communications  (2005) –; doi:10.1039/b509556e

data_7100274
_publ_section_title
;
Synthesis of bis(bora)calix[4]arenes bearing
perfluoroaryl substituents
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b509556e
_journal_year                    2005
_chemical_formula_sum            'C68 H65 B2 F18 N3 O4'
_chemical_formula_weight         1351.85
_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                 107.495(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.8326(10)
_cell_length_b                   15.2792(6)
_cell_length_c                   19.0184(8)
_cell_measurement_temperature    150(2)
_cell_volume                     6605.1(5)
_diffrn_ambient_temperature      150(2)
_exptl_crystal_density_diffrn    1.359
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7100274
A di-palladium urea complex as molecular receptor for anions
R. Vilar-Compte; J.A.T.-C. Romero; A.J.P. White; Chemical Communications  (2005) –; doi:10.1039/b509565d

data_7100275
_publ_section_title
;
A di-palladium urea complex as molecular receptor for anions
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b509565d
_journal_year                    2005
_chemical_formula_sum            'C78 H82 F6 N4 O9 P4 Pd2 S4'
_chemical_formula_weight         1798.40
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 98.921(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.557(3)
_cell_length_b                   23.299(3)
_cell_length_c                   26.168(3)
_cell_measurement_temperature    293(2)
_cell_volume                     8768(2)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.362
_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               7100275
A di-palladium urea complex as molecular receptor for anions
R. Vilar-Compte; J.A.T.-C. Romero; A.J.P. White; Chemical Communications  (2005) –; doi:10.1039/b509565d

data_7100276
_publ_section_title
;
A di-palladium urea complex as molecular receptor for anions
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b509565d
_journal_year                    2005
_chemical_formula_sum            'C79 H84 Cl8 F9 N4 Na O12 P4 Pd2 S5'
_chemical_formula_weight         2256.07
_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                103.025(9)
_cell_angle_beta                 96.742(18)
_cell_angle_gamma                99.811(18)
_cell_formula_units_Z            2
_cell_length_a                   13.819(4)
_cell_length_b                   15.492(3)
_cell_length_c                   23.828(4)
_cell_measurement_temperature    183(2)
_cell_volume                     4832.6(19)
_diffrn_ambient_temperature      183(2)
_exptl_crystal_density_diffrn    1.550
_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               7100276
Exploiting C3-Symmetry in the Dynamic Coordination of a Chiral Trisoxazoline to Copper(II): Improved Enantioselectivity, and Catalyst Stability in Asymmetric Lewis Acid Catalysis
Lutz Gade; Stephane Bellemin-Laponnaz; Carole Foltz; Guido Marconi; Bjorn Stecker; Hubert Wadepohl; Chemical Communications  (2005) –; doi:10.1039/b509571a

data_7100277
_publ_section_title
;
Exploiting C3-Symmetry in the Dynamic Coordination of
a Chiral Trisoxazoline to Copper(II): Improved Enantioselectivity, and
Catalyst Stability
in Asymmetric Lewis Acid Catalysis
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b509571a
_journal_year                    2005
_chemical_absolute_configuration ad
_chemical_formula_sum            'C27 H44 B Cu F4 N3 O6'
_chemical_formula_weight         657.00
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.5673(5)
_cell_length_b                   11.3995(7)
_cell_length_c                   28.6673(16)
_cell_measurement_temperature    100(2)
_cell_volume                     3126.5(3)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.396
_cod_database_code               7100277