LMucko/crystallography-open-database huggingface dataset:
Synthesis and Electronic Properties of Donor-Acceptor π-Conjugated Siloles
A. J. Boydston; Youshi Yin; Brian L. Pagenkopf; Journal of the American Chemical Society 126 (2004) 3724–3725; doi:10.1021/ja049758z

data_4100796
_publ_section_title
;
Synthesis and Electronic Properties of Donor-Acceptor \p-Conjugated
Siloles
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3724
_journal_page_last               3725
_journal_paper_doi               10.1021/ja049758z
_journal_volume                  126
_journal_year                    2004
_chemical_formula_sum            'C32 H32 N O Si'
_chemical_formula_weight         474.68
_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                 95.257(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.1600(9)
_cell_length_b                   8.9380(7)
_cell_length_c                   27.063(2)
_cell_measurement_temperature    293(2)
_cell_volume                     2929.0(4)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.076
_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               4100796
Synthesis and Electronic Properties of Donor-Acceptor π-Conjugated Siloles
A. J. Boydston; Youshi Yin; Brian L. Pagenkopf; Journal of the American Chemical Society 126 (2004) 3724–3725; doi:10.1021/ja049758z

data_4100797
_publ_section_title
;
Synthesis and Electronic Properties of Donor-Acceptor \p-Conjugated
Siloles
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3724
_journal_page_last               3725
_journal_paper_doi               10.1021/ja049758z
_journal_volume                  126
_journal_year                    2004
_chemical_formula_sum            'C36 H30 N2 O2 Si'
_chemical_formula_weight         550.71
_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                 104.243(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.8027(3)
_cell_length_b                   12.3508(3)
_cell_length_c                   19.4729(5)
_cell_measurement_temperature    153(2)
_cell_volume                     2984.48(13)
_diffrn_ambient_temperature      153(2)
_exptl_crystal_density_diffrn    1.226
_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               4100797
Synthesis and Electronic Properties of Donor-Acceptor π-Conjugated Siloles
A. J. Boydston; Youshi Yin; Brian L. Pagenkopf; Journal of the American Chemical Society 126 (2004) 3724–3725; doi:10.1021/ja049758z

data_4100798
_publ_section_title
;
Synthesis and Electronic Properties of Donor-Acceptor \p-Conjugated
Siloles
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3724
_journal_page_last               3725
_journal_paper_doi               10.1021/ja049758z
_journal_volume                  126
_journal_year                    2004
_chemical_formula_sum            'C37 H30 N2 Si'
_chemical_formula_weight         530.72
_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                 97.208(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.560(1)
_cell_length_b                   11.1079(9)
_cell_length_c                   20.257(2)
_cell_measurement_temperature    153(2)
_cell_volume                     3027.1(4)
_diffrn_ambient_temperature      153(2)
_exptl_crystal_density_diffrn    1.165
_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               4100798
Synthesis and Electronic Properties of Donor-Acceptor π-Conjugated Siloles
A. J. Boydston; Youshi Yin; Brian L. Pagenkopf; Journal of the American Chemical Society 126 (2004) 3724–3725; doi:10.1021/ja049758z

data_4100799
_publ_section_title
;
Synthesis and Electronic Properties of Donor-Acceptor \p-Conjugated
Siloles
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3724
_journal_page_last               3725
_journal_paper_doi               10.1021/ja049758z
_journal_volume                  126
_journal_year                    2004
_chemical_formula_sum            'C34 H26 N2 O2 Si'
_chemical_formula_weight         522.66
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_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                   21.4414(2)
_cell_length_b                   14.3760(3)
_cell_length_c                   9.1017(5)
_cell_measurement_temperature    153(2)
_cell_volume                     2805.52(17)
_diffrn_ambient_temperature      153(2)
_exptl_crystal_density_diffrn    1.237
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4100799
Synthesis and Electronic Properties of Donor-Acceptor π-Conjugated Siloles
A. J. Boydston; Youshi Yin; Brian L. Pagenkopf; Journal of the American Chemical Society 126 (2004) 3724–3725; doi:10.1021/ja049758z

data_4100800
_publ_section_title
;
Synthesis and Electronic Properties of Donor-Acceptor \p-Conjugated
Siloles
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3724
_journal_page_last               3725
_journal_paper_doi               10.1021/ja049758z
_journal_volume                  126
_journal_year                    2004
_chemical_formula_sum            'C35 H26 N2 Si'
_chemical_formula_weight         502.67
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_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                   21.8115(4)
_cell_length_b                   14.0448(2)
_cell_length_c                   9.2118(1)
_cell_measurement_temperature    153(2)
_cell_volume                     2821.93(7)
_diffrn_ambient_temperature      153(2)
_exptl_crystal_density_diffrn    1.183
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4100800
Synthesis and Electronic Properties of Donor-Acceptor π-Conjugated Siloles
A. J. Boydston; Youshi Yin; Brian L. Pagenkopf; Journal of the American Chemical Society 126 (2004) 3724–3725; doi:10.1021/ja049758z

data_4100801
_publ_section_title
;
Synthesis and Electronic Properties of Donor-Acceptor \p-Conjugated
Siloles
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3724
_journal_page_last               3725
_journal_paper_doi               10.1021/ja049758z
_journal_volume                  126
_journal_year                    2004
_chemical_formula_sum            'C35 H28 O Si'
_chemical_formula_weight         492.66
_space_group_IT_number           60
_space_group_name_Hall           '-P 2n 2ab'
_space_group_name_H-M_alt        'P b c n'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   41.7907(9)
_cell_length_b                   7.5006(1)
_cell_length_c                   17.4735(3)
_cell_measurement_temperature    293(2)
_cell_volume                     5477.16(17)
_diffrn_ambient_temperature      153(2)
_exptl_crystal_density_diffrn    1.195
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4100801
Short Total Synthesis of (\±)-Sceptrin
Phil S. Baran; Alexandros L. Zografos; Daniel P. O'Malley; Journal of the American Chemical Society 126 (2004) 3726–3727; doi:10.1021/ja049648s

data_4100802
_publ_section_title
;
Short Total Synthesis of (\+-)-Sceptrin
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3726
_journal_page_last               3727
_journal_paper_doi               10.1021/ja049648s
_journal_volume                  126
_journal_year                    2004
_chemical_formula_sum            'C20 H22 Br2 N4 O4'
_chemical_formula_weight         542.24
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                76.11(3)
_cell_angle_beta                 83.40(3)
_cell_angle_gamma                66.30(3)
_cell_formula_units_Z            2
_cell_length_a                   10.425(2)
_cell_length_b                   10.502(2)
_cell_length_c                   10.984(2)
_cell_measurement_temperature    296(2)
_cell_volume                     1068.8(4)
_diffrn_ambient_temperature      296(2)
_exptl_crystal_density_diffrn    1.685
_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               4100802
trans-Bis(alkynyl) Diruthenium(III) Tetra(amidinate): An Effective Facilitator of Electronic Delocalization
Guo-Lin Xu; Maria C. DeRosa; Robert J. Crutchley; Tong Ren; Journal of the American Chemical Society 126 (2004) 3728–3729; doi:10.1021/ja049915u

data_4100803
_publ_contact_author_address
; Department of Chemistry
  University of Miami
  PO BOX 249118
  Coral Gables, FL 33124-0431
  USA
;
_publ_contact_author_email       tren@miami.edu
_publ_contact_author_fax         '(305) 284-1880'
_publ_contact_author_name        'Dr. Ren, Tong'
_publ_contact_author_phone       '(305) 284-6617'
_publ_section_title
;
trans-Bis(alkynyl) Diruthenium(III) Tetra(amidinate): An Effective
Facilitator of Electronic Delocalization
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3728
_journal_page_last               3729
_journal_paper_doi               10.1021/ja049915u
_journal_volume                  126
_journal_year                    2004
_chemical_formula_sum            'C60 H62 Fe2 N8 Ru2'
_chemical_formula_weight         1209.02
_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                 94.400(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.363(2)
_cell_length_b                   19.4145(19)
_cell_length_c                   13.8696(13)
_cell_measurement_temperature    300(2)
_cell_volume                     5466.9(9)
_diffrn_ambient_temperature      300(2)
_exptl_crystal_density_diffrn    1.469
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4100803
Conformational control in cyclization of hydrogen-bonded supramolecular polymers
A. Tessa ten Cate; Huub Kooijman; Anthony L. Spek; Rint P. Sijbesma; E.W. Meijer; Journal of the American Chemical Society 126 (2004) 3801–3808; doi:10.1021/ja039408x

data_4100804
_publ_contact_author_address
;   Bijvoet Center for Biomolecular Research
    Department of Crystal and Structural Chemistry
    Utrecht University
    Padualaan 8
    3584 CH Utrecht
    The Netherlands
;
_publ_contact_author_email       h.kooijman@chem.uu.nl
_publ_contact_author_fax         '+31 30 2533940'
_publ_contact_author_name        '   Dr. H. Kooijman'
_publ_contact_author_phone       '+31 30 2532533'
_publ_section_title
;
Conformational control in cyclization of hydrogen-bonded
supramolecular polymers
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3801
_journal_page_last               3808
_journal_paper_doi               10.1021/ja039408x
_journal_volume                  126
_journal_year                    2004
_chemical_formula_moiety         'C11 H20 O4'
_chemical_formula_sum            'C11 H20 O4'
_chemical_formula_weight         216.27
_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                 115.247(11)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.9354(10)
_cell_length_b                   11.882(2)
_cell_length_c                   12.041(2)
_cell_measurement_temperature    150
_cell_volume                     1285.7(4)
_diffrn_ambient_temperature      150
_exptl_crystal_density_diffrn    1.117
_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               4100804
Conformational control in cyclization of hydrogen-bonded supramolecular polymers
A. Tessa ten Cate; Huub Kooijman; Anthony L. Spek; Rint P. Sijbesma; E.W. Meijer; Journal of the American Chemical Society 126 (2004) 3801–3808; doi:10.1021/ja039408x

data_4100805
_publ_contact_author_address
;   Bijvoet Center for Biomolecular Research
    Department of Crystal and Structural Chemistry
    Utrecht University
    Padualaan 8
    3584 CH Utrecht
    The Netherlands
;
_publ_contact_author_email       h.kooijman@chem.uu.nl
_publ_contact_author_fax         '+31 30 2533940'
_publ_contact_author_name        '   Dr. H. Kooijman'
_publ_contact_author_phone       '+31 30 2532533'
_publ_section_title
;
Conformational control in cyclization of hydrogen-bonded
supramolecular polymers
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3801
_journal_page_last               3808
_journal_paper_doi               10.1021/ja039408x
_journal_volume                  126
_journal_year                    2004
_chemical_formula_moiety         'C12 H22 O4'
_chemical_formula_sum            'C12 H22 O4'
_chemical_formula_weight         230.30
_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                 118.864(16)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.1700(9)
_cell_length_b                   9.9686(15)
_cell_length_c                   12.025(3)
_cell_measurement_temperature    150
_cell_volume                     647.7(2)
_diffrn_ambient_temperature      150
_exptl_crystal_density_diffrn    1.181
_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               4100805
Conformational control in cyclization of hydrogen-bonded supramolecular polymers
A. Tessa ten Cate; Huub Kooijman; Anthony L. Spek; Rint P. Sijbesma; E.W. Meijer; Journal of the American Chemical Society 126 (2004) 3801–3808; doi:10.1021/ja039408x

data_4100806
_publ_contact_author_address
;   Bijvoet Center for Biomolecular Research
    Department of Crystal and Structural Chemistry
    Utrecht University
    Padualaan 8
    3584 CH Utrecht
    The Netherlands
;
_publ_contact_author_email       h.kooijman@chem.uu.nl
_publ_contact_author_fax         '+31 30 2533940'
_publ_contact_author_name        '   Dr. H. Kooijman'
_publ_contact_author_phone       '+31 30 2532533'
_publ_section_title
;
Conformational control in cyclization of hydrogen-bonded
supramolecular polymers
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3801
_journal_page_last               3808
_journal_paper_doi               10.1021/ja039408x
_journal_volume                  126
_journal_year                    2004
_chemical_formula_moiety         'C13 H24 O4'
_chemical_formula_sum            'C13 H24 O4'
_chemical_formula_weight         244.32
_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                 112.319(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.488(2)
_cell_length_b                   11.018(2)
_cell_length_c                   11.207(2)
_cell_measurement_temperature    150
_cell_volume                     1426.5(4)
_diffrn_ambient_temperature      150
_exptl_crystal_density_diffrn    1.138
_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               4100806
A Contrivance for a Dynamic Porous Framework: Cooperative Guest Adsorption Based on Square Grids Connected by Amide-Amide Hydrogen Bonds
Kazuhiro Uemura; Susumu Kitagawa; Kôichi Fukui; Kazuya Saito; Journal of the American Chemical Society 126 (2004) 3817–3828; doi:10.1021/ja039914m

data_4100807
_publ_section_title
;
A Contrivance for a Dynamic Porous Framework: Cooperative Guest
Adsorption Based on Square Grids Connected by Amide-Amide Hydrogen Bonds
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3817
_journal_page_last               3828
_journal_paper_doi               10.1021/ja039914m
_journal_volume                  126
_journal_year                    2004
_chemical_formula_moiety         'C22 H18 Co N8 O8 '
_chemical_formula_sum            'C22 H18 Co N8 O8'
_chemical_formula_weight         581.37
_space_group_IT_number           60
_space_group_name_Hall           '-P 2n 2ab'
_space_group_name_H-M_alt        'P b c n'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      60
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.3004(6)
_cell_length_b                   10.759(3)
_cell_length_c                   11.458(2)
_cell_measurement_temperature    223.2
_cell_volume                     2255.9(8)
_exptl_crystal_density_diffrn    1.712
_cod_original_formula_sum        'C22 H18 Co N8 O8 '
_cod_database_code               4100807
A Contrivance for a Dynamic Porous Framework: Cooperative Guest Adsorption Based on Square Grids Connected by Amide-Amide Hydrogen Bonds
Kazuhiro Uemura; Susumu Kitagawa; Kôichi Fukui; Kazuya Saito; Journal of the American Chemical Society 126 (2004) 3817–3828; doi:10.1021/ja039914m

data_4100808
_publ_section_title
;
A Contrivance for a Dynamic Porous Framework: Cooperative Guest
Adsorption Based on Square Grids Connected by Amide-Amide Hydrogen Bonds
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3817
_journal_page_last               3828
_journal_paper_doi               10.1021/ja039914m
_journal_volume                  126
_journal_year                    2004
_chemical_formula_moiety         'C22 H16 Br2 Co N6 O2'
_chemical_formula_sum            'C22 H16 Br2 Co N6 O2'
_chemical_formula_weight         615.15
_space_group_IT_number           68
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2a 2ac'
_symmetry_space_group_name_H-M   'C c c a :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.481(7)
_cell_length_b                   19.03(1)
_cell_length_c                   10.894(8)
_cell_measurement_temperature    293.2
_cell_volume                     2172(2)
_exptl_crystal_density_diffrn    1.881
_cod_original_sg_symbol_H-M      'C c c a'
_cod_database_code               4100808