LMucko/crystallography-open-database huggingface dataset:
Bis(cyclopentadienyl)bis(<i>m</i>-methoxybenzoato)titanium(IV)
Bracke, B.; Dang, Y.; Lenstra, A. T. H.; Geise, H. J.; Acta Crystallographica Section C 47 (1991) 2043–2047; doi:10.1107/S0108270191003864

data_2000207
_publ_section_title
;
 Bis(cyclopentadienyl)bis(<i>m</i>-methoxybenzoato)titanium(IV)
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2043
_journal_page_last               2047
_journal_paper_doi               10.1107/S0108270191003864
_journal_volume                  47
_journal_year                    1991
_chemical_formula_sum            'C26 H24 O6 Ti'
_chemical_formula_weight         480.4
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_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                 97.21(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.739(5)
_cell_length_b                   7.4660(10)
_cell_length_c                   20.286(5)
_cell_volume                     2364.9(10)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    39.2
_exptl_crystal_density_diffrn    1.347
_exptl_crystal_F_000             1000
_cod_data_source_file            mu0235.cif
_cod_data_source_block           mu0235a
_cod_depositor_comments
;
 Marking attached hydrogen comments.

 Antanas Vaitkus,
 2017-03-25
;
_cod_original_cell_volume        2368.4(2)
_cod_original_formula_sum        'C26 H24 O6 Ti1'
_cod_database_code               2000207
Structure of octaaquasaccharinatoneodymium disaccharinate hydrate
Starynowicz, P.; Acta Crystallographica Section C 47 (1991) 2063–2065; doi:10.1107/S0108270191003967

data_2000208
_publ_section_title
;
 Structure of octaaquasaccharinatoneodymium disaccharinate hydrate
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2063
_journal_page_last               2065
_journal_paper_doi               10.1107/S0108270191003967
_journal_volume                  47
_journal_year                    1991
_chemical_formula_sum            'C21 H30 N3 Nd O18 S3'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 94.90(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.730(4)
_cell_length_b                   13.408(9)
_cell_length_c                   30.59(3)
_cell_volume                     3159(4)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    1.93
_exptl_crystal_density_diffrn    1.793
_exptl_crystal_density_meas      1.79
_exptl_crystal_F_000             1716
_cod_data_source_file            mu0227.cif
_cod_data_source_block           mu0227a
_cod_depositor_comments
;
 Updating space group information and adding the symmetry operation list.

 Antanas Vaitkus,
 2018-06-15

 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-01-22

 Adding the _atom_site_type_symbol data item.

 Antanas Vaitkus,
 2017-01-22
;
_cod_original_formula_sum        'C21 H30 N3 O18 S3 Nd1'
_cod_database_code               2000208
Complexes of manganese and zinc di-<i>tert</i>-butylnaphthalenesulfonate with cyclohexano-15-crown-5 ether toluene solvate
Burns, J. H.; Lumetta, G. J.; Acta Crystallographica Section C 47 (1991) 2069–2073; doi:10.1107/S0108270191003797

data_2000209
_publ_section_title
;
 Complexes of manganese and zinc
 di-<i>tert</i>-butylnaphthalenesulfonate with cyclohexano-15-crown-5
 ether toluene solvate
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2069
_journal_page_last               2073
_journal_paper_doi               10.1107/S0108270191003797
_journal_volume                  47
_journal_year                    1991
_chemical_formula_sum            'C57 H82 Mn O12 S2'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 116.400(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.7370(10)
_cell_length_b                   39.460(4)
_cell_length_c                   12.7650(10)
_cell_volume                     5746.6(10)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    .347
_exptl_crystal_density_diffrn    1.25
_exptl_crystal_density_meas      1.24
_exptl_crystal_F_000             2308
_cod_data_source_file            cr0288.cif
_cod_data_source_block           cr0288_structure_1_of_2
_cod_original_cell_volume        5747(2)
_cod_original_formula_sum        'Mn1 C57 H82 S2 O12'
_cod_database_code               2000209
Complexes of manganese and zinc di-<i>tert</i>-butylnaphthalenesulfonate with cyclohexano-15-crown-5 ether toluene solvate
Burns, J. H.; Lumetta, G. J.; Acta Crystallographica Section C 47 (1991) 2069–2073; doi:10.1107/S0108270191003797

data_2000210
_publ_section_title
;
 Complexes of manganese and zinc
 di-<i>tert</i>-butylnaphthalenesulfonate with cyclohexano-15-crown-5
 ether toluene solvate
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2069
_journal_page_last               2073
_journal_paper_doi               10.1107/S0108270191003797
_journal_volume                  47
_journal_year                    1991
_chemical_formula_sum            'C57 H82 O3 S2 Zn'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 116.440(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.766(2)
_cell_length_b                   39.083(5)
_cell_length_c                   12.771(2)
_cell_volume                     5705.4(15)
_diffrn_radiation_type           mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    .569
_exptl_crystal_density_diffrn    1.27
_exptl_crystal_density_meas      1.28
_exptl_crystal_F_000             2328
_cod_data_source_file            cr0288.cif
_cod_data_source_block           cr0288_structure_2_of_2
_cod_original_cell_volume        5705(2)
_cod_original_sg_symbol_H-M      P21/c
_cod_original_formula_sum        'Zn1 C57 H82 S2 O3'
_cod_database_code               2000210
Structure and conductivity of a new phase of di[3,4;3',4'-bis(ethylenedithio)-2,2',5,5'-tetrathiafulvalenium] dichlorocuprate(I); β-(BEDT-TTF)~2~CuCl~2~
Bu, X.; Coppens, P.; Lederle, B.; Naughton, M. J.; Acta Crystallographica Section C 47 (1991) 2082–2085; doi:10.1107/S010827019100505X

data_2000211
_publ_section_title
;
 Structure and conductivity of a new phase of
 di[3,4;3',4'-bis(ethylenedithio)-2,2',5,5'-tetrathiafulvalenium]
 dichlorocuprate(I); \b-(BEDT-TTF)~2~CuCl~2~
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2082
_journal_page_last               2085
_journal_paper_doi               10.1107/S010827019100505X
_journal_volume                  47
_journal_year                    1991
_chemical_formula_moiety         'C20 H16 S16,Cl2 Cu1'
_chemical_formula_sum            'C20 H16 Cl2 Cu S16'
_chemical_formula_weight         903.8
_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                85.98(2)
_cell_angle_beta                 79.72(2)
_cell_angle_gamma                79.95(2)
_cell_formula_units_Z            1
_cell_length_a                   6.623(2)
_cell_length_b                   9.723(2)
_cell_length_c                   12.658(3)
_cell_volume                     789.1(4)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    1.901
_exptl_crystal_density_diffrn    1.90
_exptl_crystal_F_000             455
_cod_data_source_file            cr0332.cif
_cod_data_source_block           cr0332a
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-08-08
;
_cod_original_cell_volume        789.0(4)
_cod_original_formula_sum        'C20 H16 Cl2 Cu1 S16'
_cod_database_code               2000211
<i>cis</i>,<i>cis</i>-[Bis(dimethylphosphino)methane]tetrachlorodipalladium(II)
Davies, J. A.; Pinkerton, A. A.; Vilmer, M.; Acta Crystallographica Section C 47 (1991) 2092–2094; doi:10.1107/S0108270191004869

data_2000212
_publ_section_title
<i>cis</i>,<i>cis</i>-[Bis(dimethylphosphino)methane]tetrachlorodipalladium(II)
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2092
_journal_page_last               2094
_journal_paper_doi               10.1107/S0108270191004869
_journal_volume                  47
_journal_year                    1991
_chemical_formula_sum            'C10 H28 Cl4 P4 Pd2'
_chemical_formula_weight         626.84
_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                 103.380(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.8930(10)
_cell_length_b                   9.712
_cell_length_c                   12.745(3)
_cell_volume                     1070.9(3)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    2.45
_exptl_crystal_density_diffrn    1.94
_exptl_crystal_F_000             616
_cod_data_source_file            cr0322.cif
_cod_data_source_block           cr0322a
_cod_original_cell_volume        1071.00(6)
_cod_database_code               2000212
<i>cis</i>/<i>trans</i> influences on square-planar platinum(II) complexes. Structure of <i>cis</i>-bis(dimethyl sulfoxide)dinitratoplatinum(II)
Boström, D.; Strandberg, R.; Norén, B.; Oskarsson, Å.; Acta Crystallographica Section C 47 (1991) 2101–2104; doi:10.1107/S010827019100567X

data_2000213
_publ_section_title
;
 <i>cis</i>/<i>trans</i> influences on square-planar platinum(II)
 complexes. Structure of <i>cis</i>-bis(dimethyl
 sulfoxide)dinitratoplatinum(II)
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2101
_journal_page_last               2104
_journal_paper_doi               10.1107/S010827019100567X
_journal_volume                  47
_journal_year                    1991
_chemical_formula_sum            'C4 H12 N2 O8 Pt S2'
_chemical_formula_weight         475.36
_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                 117.880(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.0060(10)
_cell_length_b                   14.209(2)
_cell_length_c                   10.908(2)
_cell_volume                     1233.8(3)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.7107
_exptl_absorpt_coefficient_mu    11.84
_exptl_crystal_density_diffrn    2.559
_exptl_crystal_F_000             896
_cod_data_source_file            ab0214.cif
_cod_data_source_block           ab0214a
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-08-08
;
_cod_original_cell_volume        1233.9(2)
_cod_original_formula_sum        'C4 H12 N2 O8 Pt1 S2'
_cod_database_code               2000213
Structure of 1-(<i>S</i>)-(3-hydroxy-2-phosphonylmethoxypropyl)cytosine; an antiviral agent
Symerský, J.; Holý, A.; Acta Crystallographica Section C 47 (1991) 2104–2107; doi:10.1107/S0108270190013257

data_2000214
_publ_section_title
;
 Structure of
 1-(<i>S</i>)-(3-hydroxy-2-phosphonylmethoxypropyl)cytosine; an
 antiviral agent
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2104
_journal_page_last               2107
_journal_paper_doi               10.1107/S0108270190013257
_journal_volume                  47
_journal_year                    1991
_chemical_formula_sum            'C8 H14 N3 O6 P'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_audit_creation_method           'IUCr CIFGEN early test version'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.9260(10)
_cell_length_b                   9.084(2)
_cell_length_c                   18.602(3)
_cell_volume                     1170.4(4)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.54178
_exptl_crystal_density_diffrn    1.58
_exptl_crystal_F_000             584
_cod_data_source_file            ab0159.cif
_cod_data_source_block           ab0159a
_cod_depositor_comments
;
 Updating space group information and adding the symmetry operation list.

 Antanas Vaitkus,
 2018-06-18

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 

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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2000214
<i>N</i>-2-(2-Bromo-4,5-dimethoxyphenyl)-1-(2,3,4-trimethoxyphenyl)ethylformamide
Arrieta, J. M.; Domínguez, E.; Lete, E.; Villa, M. J.; Germain, G.; Vlassi, M.; Prewo, R.; Bieri, J. H.; Acta Crystallographica Section C 47 (1991) 2115–2118; doi:10.1107/S0108270191003141

data_2000215
_publ_section_title
<i>N</i>-2-(2-Bromo-4,5-dimethoxyphenyl)-1-(2,3,4-trimethoxyphenyl)ethylformamide
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2115
_journal_page_last               2118
_journal_paper_doi               10.1107/S0108270191003141
_journal_volume                  47
_journal_year                    1991
_chemical_formula_sum            'C20 H24 Br N O6'
_chemical_formula_weight         454.3
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_cell_angle_alpha                90
_cell_angle_beta                 139.350(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   27.479(4)
_cell_length_b                   5.1280(10)
_cell_length_c                   21.811(3)
_cell_volume                     2002.2(7)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    2.07
_exptl_crystal_density_diffrn    1.51
_exptl_crystal_F_000             936
_cod_data_source_file            ab0186.cif
_cod_data_source_block           ab0186a
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-08-08
;
_cod_original_cell_volume        1999.0(10)
_cod_original_formula_sum        'C20 H24 Br1 N1 O6'
_cod_database_code               2000215
Investigation of the geometry of substituted dinitroanilines. III. Structural study of <i>N</i>,<i>N</i>-dicyclohexyl-2,4-dinitroaniline
Punte, G.; Rivero, B. E.; Acta Crystallographica Section C 47 (1991) 2118–2122; doi:10.1107/S0108270191002901

data_2000216
_publ_section_title
;
 Investigation of the geometry of substituted dinitroanilines. III.
 Structural study of <i>N</i>,<i>N</i>-dicyclohexyl-2,4-dinitroaniline
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2118
_journal_page_last               2122
_journal_paper_doi               10.1107/S0108270191002901
_journal_volume                  47
_journal_year                    1991
_chemical_formula_sum            'C18 H25 N3 O4'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_cell_angle_alpha                109.650(10)
_cell_angle_beta                 90.94(2)
_cell_angle_gamma                95.780(10)
_cell_formula_units_Z            4
_cell_length_a                   9.8810(10)
_cell_length_b                   12.687(2)
_cell_length_c                   15.438(5)
_cell_volume                     1810.7(7)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     .71073
_exptl_absorpt_coefficient_mu    .089
_exptl_crystal_density_diffrn    1.27
_cod_data_source_file            cr0270.cif
_cod_data_source_block           cr0270a
_cod_depositor_comments
;
 Updating space group information and adding the symmetry operation list.

 Antanas Vaitkus,
 2018-06-14
;
_cod_original_cell_volume        1567(2)
_cod_original_formula_sum        'C18 N3 O4 H25'
_cod_database_code               2000216
Structure of 4-cyano-4'-fluorobiphenyl
Gleason, W. B.; Brostrom, M.; Etter, M. C.; Johnson, R. B.; Acta Crystallographica Section C 47 (1991) 2131–2134; doi:10.1107/S0108270191003451

data_2000217
_publ_section_title
;
 Structure of 4-cyano-4'-fluorobiphenyl
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2131
_journal_page_last               2134
_journal_paper_doi               10.1107/S0108270191003451
_journal_volume                  47
_journal_year                    1991
_chemical_formula_sum            'C13 H8 F N'
_chemical_formula_weight         197.2
_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
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   22.525(2)
_cell_length_b                   11.730(2)
_cell_length_c                   7.568(2)
_cell_volume                     1999.6(7)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    0.08
_exptl_crystal_density_diffrn    1.31
_exptl_crystal_F_000             816
_cod_data_source_file            st0506.cif
_cod_data_source_block           st0506a
_cod_original_cell_volume        1999.7
_cod_original_formula_sum        'C13 H8 F1 N1'
_cod_database_code               2000217
Structure of 4-dibenzofurancarboxaldehyde, C~13~H~8~O~2~
Fitzgerald, L. J.; Gallucci, J. C.; Gerkin, R. E.; Rawal, V. H.; Acta Crystallographica Section C 47 (1991) 2134–2137; doi:10.1107/S0108270191003384

data_2000218
_publ_section_title
;
 Structure of 4-dibenzofurancarboxaldehyde, C~13~H~8~O~2~
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2134
_journal_page_last               2137
_journal_paper_doi               10.1107/S0108270191003384
_journal_volume                  47
_journal_year                    1991
_chemical_formula_sum            'C13 H8 O2'
_chemical_formula_weight         196.21
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_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                 95.690(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.5890(10)
_cell_length_b                   9.784(2)
_cell_length_c                   14.394(2)
_cell_volume                     923.4(3)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    0.089
_exptl_crystal_density_diffrn    1.41
_exptl_crystal_F_000             408
_cod_data_source_file            st0505.cif
_cod_data_source_block           st0505a
_cod_original_sg_symbol_H-M      P121/n1
_cod_original_formula_sum        C13H8O2
_cod_database_code               2000218
Structure of 9-nitro-[4]peristylane-1,5-dione
Ammon, H. L.; Paquette, L. A.; Acta Crystallographica Section C 47 (1991) 2156–2159; doi:10.1107/S0108270191003980

data_2000219
_publ_section_title
;
 Structure of 9-nitro-[4]peristylane-1,5-dione
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2156
_journal_page_last               2159
_journal_paper_doi               10.1107/S0108270191003980
_journal_volume                  47
_journal_year                    1991
_chemical_formula_sum            'C12 H11 N O4'
_chemical_formula_weight         233.2
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_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                 92.53(5)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   13.378(7)
_cell_length_b                   6.6140(10)
_cell_length_c                   23.040(15)
_cell_volume                     2036.6(17)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.54178
_exptl_absorpt_coefficient_mu    0.93
_exptl_crystal_density_diffrn    1.521
_exptl_crystal_F_000             1312
_cod_data_source_file            cr0314.cif
_cod_data_source_block           cr0314a
_cod_original_cell_volume        2036.6(4)
_cod_database_code               2000219
Structure of 1,5,9-trinitrobishomopentaprismane
Ammon, H. L.; Paquette, L. A.; Acta Crystallographica Section C 47 (1991) 2159–2164; doi:10.1107/S0108270191003803

data_2000220
_publ_section_title
;
 Structure of 1,5,9-trinitrobishomopentaprismane
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2159
_journal_page_last               2164
_journal_paper_doi               10.1107/S0108270191003803
_journal_volume                  47
_journal_year                    1991
_chemical_formula_sum            'C12 H11 N3 O6'
_chemical_formula_weight         293.2
_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
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.4670(10)
_cell_length_b                   8.7560(10)
_cell_length_c                   11.9339(8)
_cell_volume                     1198.22(19)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.54178
_exptl_absorpt_coefficient_mu    1.16
_exptl_crystal_density_diffrn    1.625
_exptl_crystal_F_000             608
_cod_data_source_file            cr0315.cif
_cod_data_source_block           cr0315a
_cod_original_cell_volume        1198.2(4)
_cod_database_code               2000220