LMucko/crystallography-open-database huggingface dataset:
Structure of aquadibromobis(1,2,4-triazolo[1,5-<i>a</i>]pyrimidine-<i>N</i>3)copper(II), a one-dimensional alternating copper(II)^{···^} oxygen array
van Albada, G. A.; de Graaff, R. A. G.; Haasnoot, J. G.; Schild, J.; Reedijk, J.; Acta Crystallographica Section C 47 (1991) 946–949; doi:10.1107/S010827019001191X

data_2000315
_publ_section_title
;
 Structure of
 aquadibromobis(1,2,4-triazolo[1,5-<i>a</i>]pyrimidine-<i>N</i>3)copper(II),
 a one-dimensional alternating copper(II)^{&#x00B7;&#x00B7;&#x00B7;^}
 oxygen array
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              946
_journal_page_last               949
_journal_paper_doi               10.1107/S010827019001191X
_journal_volume                  47
_journal_year                    1991
_chemical_formula_sum            'C10 H10 Br2 Cu N8 O'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P c c n'
_audit_creation_method           'IUCr CIFGEN early version'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.886(8)
_cell_length_b                   15.025(7)
_cell_length_c                   11.928(5)
_cell_volume                     1592.5(17)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_crystal_density_diffrn    2.01
_exptl_crystal_F_000             930
_cod_data_source_file            ab0165.cif
_cod_data_source_block           ab0165a
_cod_original_cell_volume        1592.8
_cod_original_sg_symbol_H-M      Pccn
_cod_original_formula_sum        'C10 H10 Br2 Cu1 N8 O1'
_cod_database_code               2000315
Structure of di-μ-cyanato-bis[cyanato(<i>N</i>,<i>N</i>-diethylethylenediamine)copper(II)], [Cu(NCO)~2~(diEten)]~2~
Zukerman-Schpector, J.; Castellano, E. E.; De Simone, C. A.; Oliva, G.; Mauro, A. E.; Acta Crystallographica Section C 47 (1991) 957–959; doi:10.1107/S0108270190011416

data_2000316
_publ_section_title
;Structure of
 di-\m-cyanato-bis[cyanato(<i>N</i>,<i>N</i>-diethylethylenediamine)copper(II)],
 [Cu(NCO)~2~(diEten)]~2~
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              957
_journal_page_last               959
_journal_paper_doi               10.1107/S0108270190011416
_journal_volume                  47
_journal_year                    1991
_chemical_formula_moiety         Cu2,(NCO)4,(C6N2H16)2
_chemical_formula_sum            'C16 H32 Cu2 N6 O4'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_method           'IUCr CIFGEN early version'
_cell_angle_alpha                90
_cell_angle_beta                 96.02(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.586(2)
_cell_length_b                   7.2790(10)
_cell_length_c                   13.742(2)
_cell_volume                     1152.5(3)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_crystal_density_diffrn    1.52
_exptl_crystal_F_000             548
_cod_data_source_file            li0052.cif
_cod_data_source_block           li0052a
_cod_original_cell_volume        1152.5(6)
_cod_original_sg_symbol_H-M      P21/c
_cod_original_formula_sum        'C16 H32 Cu2 O4 N6'
_cod_database_code               2000316
Structure of dichloro[(<i>Z</i>)-2-chloro-2-<i>p</i>-tolylvinyl](<i>p</i>-methoxyphenyl)tellurium(VI)
Zukerman-Schpector, J.; Castellano, E. E.; Oliva, G.; Comasseto, J. V.; Stefani, H. A.; Acta Crystallographica Section C 47 (1991) 960–962; doi:10.1107/S0108270190012288

data_2000317
_publ_section_title
;Structure of
 dichloro[(<i>Z</i>)-2-chloro-2-<i>p</i>-tolylvinyl](<i>p</i>-methoxyphenyl)tellurium(VI)
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              960
_journal_page_last               962
_journal_paper_doi               10.1107/S0108270190012288
_journal_volume                  47
_journal_year                    1991
_chemical_formula_sum            'C16 H15 Cl3 O Te'
_symmetry_cell_setting           orthorhombic
_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            8
_cell_length_a                   18.829(3)
_cell_length_b                   8.809(3)
_cell_length_c                   20.969(3)
_cell_volume                     3478.0(14)
_diffrn_radiation_type           mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    2.175
_exptl_crystal_density_diffrn    1.747
_exptl_crystal_F_000             1776
_cod_data_source_file            li0056.cif
_cod_data_source_block           li0056a
_cod_depositor_comments
;
 Adding the _atom_site_type_symbol data item.

 Antanas Vaitkus,
 2017-01-28
;
_cod_original_cell_volume        3478(2)
_cod_original_sg_symbol_H-M      Pbcn
_cod_original_formula_sum        'C16 Cl3 H15 O1 Te1'
_cod_database_code               2000317
Structure of <i>cis</i>-dichloro[methylphosphinylidenebis(methylamine-<i>N</i>,<i>N</i>')]platinum(II) hemihydrate
Macíček, J.; Angelova, O.; Dodoff, N.; Acta Crystallographica Section C 47 (1991) 971–973; doi:10.1107/S0108270190012689

data_2000318
_publ_section_title
;Structure of
 <i>cis</i>-dichloro[methylphosphinylidenebis(methylamine-<i>N</i>,<i>N</i>')]platinum(II)
 hemihydrate
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              971
_journal_page_last               973
_journal_paper_doi               10.1107/S0108270190012689
_journal_volume                  47
_journal_year                    1991
_chemical_formula_sum            'C3 H11 Cl2 N2 O P Pt'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'I 1 2/c 1'
_audit_creation_method           'IUCr CIFGEN early version'
_cell_angle_alpha                90
_cell_angle_beta                 117.150(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   17.696(3)
_cell_length_b                   7.175(4)
_cell_length_c                   17.1550(10)
_cell_volume                     1938.2(11)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_crystal_density_diffrn    2.722
_exptl_crystal_F_000             1464
_cod_data_source_file            ab0164.cif
_cod_data_source_block           ab0164a
_cod_depositor_comments
;

  Changing the _symmetry_space_group_name_H-M value from 'I 2/c 1 1'
  to 'I 1 2/c 1'. The previous H-M symbol was apparently incorrectly
  assigned by our software from the short symbol I2/c provided by th
  authors. The 'I 1 2/c 1' symbol is compatible with the provided cell
  angles and gives reasonable packing, unlike the previous incorrect
  'I 2/c 1 1' symbol.

  Saulius Gra\<zulis
  2014-06-18

;
_cod_original_cell_volume        1938.0(10)
_cod_original_sg_symbol_H-M      I2/c
_cod_original_formula_sum        'C3 H11 Cl2 N2 O1 P1 Pt1'
_cod_database_code               2000318
Structure of (4α)-kaura-9(11),16-dien-18-oic acid (grandiflorenic acid), an active ingredient of the Mexican medicinal plant zoapatle
Reynolds, W. F.; Lough, A. J.; Sawyer, J. F.; Enriquez, R. G.; Ortiz, B.; Walls, F.; Acta Crystallographica Section C 47 (1991) 973–977; doi:10.1107/S0108270190008186

data_2000319
_publ_section_title
;
 Structure of (4\a)-kaura-9(11),16-dien-18-oic acid (grandiflorenic
 acid), an active ingredient of the Mexican medicinal plant zoapatle
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              973
_journal_page_last               977
_journal_paper_doi               10.1107/S0108270190008186
_journal_volume                  47
_journal_year                    1991
_chemical_formula_moiety         'C20 H28 O2'
_chemical_formula_sum            'C20 H28 O2'
_chemical_formula_weight         300.44
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_cell_angle_alpha                90
_cell_angle_beta                 98.860(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.6970(10)
_cell_length_b                   11.467(2)
_cell_length_c                   14.229(2)
_cell_volume                     1724.5(4)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    0.07
_exptl_crystal_density_diffrn    1.159
_exptl_crystal_F_000             656
_cod_data_source_file            tr0399.cif
_cod_data_source_block           tr0399a
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2018-01-30

 Adding coordinates for the missing atoms, adding the anisotropic parameter
 values and correcting the _atom_site_fract_y data item value for atom 'C1'
 by changing it from '10.2(10)' to '0.1834(9)' after consulting the original
 publication.

 Antanas Vaitkus,
 2018-01-30
;
_cod_original_cell_volume        1725.8
_cod_database_code               2000319
Structure of <i>N</i>-[4-hydroxy-3,5-bis(1-pyrrolidinylmethyl)phenyl]-<i>N</i>'-(4-methoxyphenyl)urea
Główka, M. L.; Codding, P. W.; Acta Crystallographica Section C 47 (1991) 1038–1040; doi:10.1107/S010827019001023X

data_2000320
_publ_section_title
;Structure of
 <i>N</i>-[4-hydroxy-3,5-bis(1-pyrrolidinylmethyl)phenyl]-<i>N</i>'-(4-methoxyphenyl)urea
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1038
_journal_page_last               1040
_journal_paper_doi               10.1107/S010827019001023X
_journal_volume                  47
_journal_year                    1991
_chemical_formula_sum            'C24 H32 N4 O3'
_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'
_audit_creation_method           'IUCr CIFGEN early version'
_cell_angle_alpha                90
_cell_angle_beta                 101.670(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.7400(10)
_cell_length_b                   17.279(3)
_cell_length_c                   8.757(2)
_cell_volume                     2332.4(7)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71069
_exptl_crystal_density_diffrn    1.209
_exptl_crystal_F_000             912
_cod_data_source_file            mu0210.cif
_cod_data_source_block           mu0210a
_cod_depositor_comments
;
 Updating space group information and adding the symmetry operation list.

 Antanas Vaitkus,
 2018-06-15
;
_cod_original_cell_volume        2332.4
_cod_original_sg_symbol_H-M      P21/c
_cod_original_formula_sum        C24H32N4O3
_cod_database_code               2000320
Crystal studies of musk compounds. III. Structures of 6-acetyl-1,1,2,3,3,5-hexamethylindan (musk phantolid) (I) and 6-acetyl-3-isopropyl-1,1,3,5-tetramethylindan (II)
De Ridder, D. J. A.; Schenk, H.; Acta Crystallographica Section C 47 (1991) 1044–1047; doi:10.1107/S0108270190010435

data_2000321
_publ_section_title
;
 Crystal studies of musk compounds. III. Structures of
 6-acetyl-1,1,2,3,3,5-hexamethylindan (musk phantolid) (I) and
 6-acetyl-3-isopropyl-1,1,3,5-tetramethylindan (II)
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1044
_journal_page_last               1047
_journal_paper_doi               10.1107/S0108270190010435
_journal_volume                  47
_journal_year                    1991
_chemical_formula_sum            'C17 H24 O'
_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'
_audit_creation_method           'IUCr CIFGEN early version'
_cell_angle_alpha                90
_cell_angle_beta                 99.135(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.3130(7)
_cell_length_b                   14.292(2)
_cell_length_c                   10.6086(8)
_cell_volume                     1543.8(3)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.54184
_exptl_crystal_density_diffrn    1.05
_exptl_crystal_F_000             536
_cod_data_source_file            mu0214.cif
_cod_data_source_block           mu0214a
_cod_depositor_comments
;
 Updating space group information and adding the symmetry operation list.

 Antanas Vaitkus,
 2018-06-15
;
_cod_original_sg_symbol_H-M      P21/c
_cod_original_formula_sum        'C17 H24 O1'
_cod_database_code               2000321
Lanthanum orthosilicate selenide, La~2~SeSiO~4~
Brennan, T. D.; Ibers, J. A.; Acta Crystallographica Section C 47 (1991) 1062–1064; doi:10.1107/S010827019001201X

data_2000322
_publ_section_title
;
 Lanthanum orthosilicate selenide, La~2~SeSiO~4~
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1062
_journal_page_last               1064
_journal_paper_doi               10.1107/S010827019001201X
_journal_volume                  47
_journal_year                    1991
_chemical_formula_sum            'La2 O4 Se Si'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.279(4)
_cell_length_b                   7.306(5)
_cell_length_c                   11.177(7)
_cell_volume                     512.7(6)
_diffrn_radiation_type           mo
_diffrn_radiation_wavelength     0.7093
_exptl_absorpt_coefficient_mu    23.68
_exptl_crystal_density_diffrn    5.813
_exptl_crystal_F_000             771
_cod_data_source_file            st0474.cif
_cod_data_source_block           st0474a
_cod_original_cell_volume        512.7
_cod_original_sg_symbol_H-M      Pbcm
_cod_original_formula_sum        'La2 Se1 Si1 O4'
_cod_database_code               2000322
Structure of chloro(dicyclohexylphenylphosphine)gold(I)
Muir, J. A.; Cuadrado, S. I.; Muir, M. M.; Acta Crystallographica Section C 47 (1991) 1072–1074; doi:10.1107/S0108270190011994

data_2000323
_publ_section_title
;
 Structure of chloro(dicyclohexylphenylphosphine)gold(I)
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1072
_journal_page_last               1074
_journal_paper_doi               10.1107/S0108270190011994
_journal_volume                  47
_journal_year                    1991
_chemical_formula_sum            'C18 H27 Au Cl 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 version'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.476(5)
_cell_length_b                   13.747(2)
_cell_length_c                   15.951(3)
_cell_volume                     1858.6(12)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_crystal_density_diffrn    1.81
_exptl_crystal_F_000             984
_cod_data_source_file            st0467.cif
_cod_data_source_block           st0467a
_cod_depositor_comments
;
 Updating space group information and adding the symmetry operation list.

 Antanas Vaitkus,
 2018-06-18
;
_cod_original_cell_volume        1858.8(3)
_cod_original_sg_symbol_H-M      P212121
_cod_original_formula_sum        'C18 H27 Au1 Cl1 P1'
_cod_database_code               2000323
Structure of bis(hexafluoroacetylacetonato)bis(tetrahydrofuran)nickel(II)
Cervantes-Lee, F.; Porter, L. C.; Acta Crystallographica Section C 47 (1991) 1076–1077; doi:10.1107/S0108270190011581

data_2000324
_publ_section_title
;
 Structure of
 bis(hexafluoroacetylacetonato)bis(tetrahydrofuran)nickel(II)
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1076
_journal_page_last               1077
_journal_paper_doi               10.1107/S0108270190011581
_journal_volume                  47
_journal_year                    1991
_chemical_formula_sum            'C18 H18 F12 Ni O6'
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'P 42/m n m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.524(2)
_cell_length_b                   8.524(2)
_cell_length_c                   17.452(4)
_cell_volume                     1268.0(5)
_diffrn_radiation_type           mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    .882
_exptl_crystal_density_diffrn    1.616
_exptl_crystal_F_000             620
_cod_data_source_file            st0475.cif
_cod_data_source_block           st0475a
_cod_original_cell_volume        1267.9(5)
_cod_original_sg_symbol_H-M      P42/mnm
_cod_original_formula_sum        'Ni1 F12 C18 O6 H18'
_cod_database_code               2000324
Structure of 3-hydroxy-17-oxoestra-1,3,5(10)-trien-11β-yl acetate
Duax, W. L.; Duax, S. J.; Strong, P. D.; Acta Crystallographica Section C 47 (1991) 1094–1096; doi:10.1107/S0108270190011775

data_2000325
_publ_section_title
;
 Structure of 3-hydroxy-17-oxoestra-1,3,5(10)-trien-11\b-yl acetate
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1094
_journal_page_last               1096
_journal_paper_doi               10.1107/S0108270190011775
_journal_volume                  47
_journal_year                    1991
_chemical_formula_sum            'C20 H24 O4'
_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'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.688(3)
_cell_length_b                   15.377(5)
_cell_length_c                   9.466(2)
_cell_volume                     1701.3(8)
_diffrn_radiation_type           mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    .0823
_exptl_crystal_density_diffrn    1.282
_exptl_crystal_F_000             704
_cod_data_source_file            cr0274.cif
_cod_data_source_block           cr0274a
_cod_depositor_comments
;
 Updating space group information and adding the symmetry operation list.

 Antanas Vaitkus,
 2018-06-18
;
_cod_original_cell_volume        1701.0(10)
_cod_original_sg_symbol_H-M      P212121
_cod_database_code               2000325
Structure of 9β-estrone
Duax, W. L.; Griffin, J. F.; Strong, P. D.; Acta Crystallographica Section C 47 (1991) 1096–1097; doi:10.1107/S0108270190011763

data_2000326
_publ_section_title
;
 Structure of 9\b-estrone
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1096
_journal_page_last               1097
_journal_paper_doi               10.1107/S0108270190011763
_journal_volume                  47
_journal_year                    1991
_chemical_formula_sum            'C18 H22 O2'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90
_cell_angle_beta                 108.450(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.527(2)
_cell_length_b                   11.182(3)
_cell_length_c                   7.0780(10)
_cell_volume                     715.3(3)
_diffrn_radiation_type           mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    .0746
_exptl_crystal_density_diffrn    1.255
_exptl_crystal_F_000             292
_cod_data_source_file            cr0272.cif
_cod_data_source_block           cr0272a
_cod_original_cell_volume        715.3
_cod_original_sg_symbol_H-M      P21
_cod_original_formula_sum        C18H22O2
_cod_database_code               2000326
Structure of 6,7-dimethoxy-2,2-dimethyl-2<i>H</i>-chromene, a natural precocene
Zukerman-Schpector, J.; De Simone, C. A.; Castellano, E. E.; Oliva, G.; Tercio, J.; Ferreira, B.; Catani, V.; Acta Crystallographica Section C 47 (1991) 1111–1113; doi:10.1107/S0108270190011854

data_2000327
_publ_section_title
;
 Structure of 6,7-dimethoxy-2,2-dimethyl-2<i>H</i>-chromene, a natural
 precocene
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1111
_journal_page_last               1113
_journal_paper_doi               10.1107/S0108270190011854
_journal_volume                  47
_journal_year                    1991
_chemical_formula_sum            'C13 H16 O3'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P c a 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.358(2)
_cell_length_b                   9.2970(10)
_cell_length_c                   9.0110(10)
_cell_volume                     1202.8(3)
_diffrn_radiation_type           mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    .8
_exptl_crystal_density_diffrn    1.216
_exptl_crystal_F_000             472
_cod_data_source_file            li0057.cif
_cod_data_source_block           li0057a
_cod_original_cell_volume        1202.9(4)
_cod_original_sg_symbol_H-M      Pca21
_cod_original_formula_sum        C13H16O3
_cod_database_code               2000327
Structure of phenazine
Woźniak, K.; Kariuki, B.; Jones, W.; Acta Crystallographica Section C 47 (1991) 1113–1114; doi:10.1107/S0108270190011842

data_2000328
_publ_section_title
;
 Structure of phenazine
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1113
_journal_page_last               1114
_journal_paper_doi               10.1107/S0108270190011842
_journal_volume                  47
_journal_year                    1991
_chemical_formula_sum            'C12 H8 N2'
_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_H-M   'P 1 21/n 1'
_audit_creation_method           'IUCr CIFGEN early version'
_cell_angle_alpha                90
_cell_angle_beta                 102.34(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.0830(10)
_cell_length_b                   5.0720(10)
_cell_length_c                   12.794(8)
_cell_volume                     449.0(3)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71069
_exptl_crystal_density_diffrn    1.333
_exptl_crystal_F_000             188
_cod_data_source_file            ab0166.cif
_cod_data_source_block           ab0166a
_cod_original_cell_volume        449.01(3)
_cod_original_sg_symbol_H-M      P21/n
_cod_original_formula_sum        C12H8N2
_cod_database_code               2000328