LMucko/crystallography-open-database huggingface dataset:
Structure of 2,3-di(2-pyridyl)-6,7-dimethylquinoxaline
Woźniak, K.; Acta Crystallographica Section C 47 (1991) 1761–1763; doi:10.1107/S0108270191001269

data_2000276
_publ_section_title
;
 Structure of 2,3-di(2-pyridyl)-6,7-dimethylquinoxaline
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1761
_journal_page_last               1763
_journal_paper_doi               10.1107/S0108270191001269
_journal_volume                  47
_journal_year                    1991
_chemical_formula_sum            'C20 H16 N4'
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 99.240(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.4740(10)
_cell_length_b                   13.1320(10)
_cell_length_c                   7.6380(10)
_cell_volume                     1630.9(3)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.54178
_exptl_absorpt_coefficient_mu    0.5782
_exptl_crystal_density_diffrn    1.27
_exptl_crystal_F_000             656
_cod_data_source_file            ab0171.cif
_cod_data_source_block           ab0171a
_cod_depositor_comments
;
 Updating space group information and adding the symmetry operation list.

 Antanas Vaitkus,
 2018-06-14

  Adding the _atom_site_type_symbol data item to prevent confusion
  between hydrogen and holmium. The calculated summary formula now
  matches the declared by the author (in the _chemical_formula_sum
  data item).

  Saulius Gra\<zulis
  2013-10-14
;
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        C20H16N4
_cod_database_code               2000276
Di-μ-iodo-bis[tetracarbonylmanganese(I)]
Davies, J. A.; El-Ghanam, M.; Pinkerton, A. A.; Acta Crystallographica Section C 47 (1991) 1356–1358; doi:10.1107/S010827019100015X

data_2000277
_publ_section_title
;
 Di-\m-iodo-bis[tetracarbonylmanganese(I)]
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1356
_journal_page_last               1358
_journal_paper_doi               10.1107/S010827019100015X
_journal_volume                  47
_journal_year                    1991
_chemical_formula_sum            'C8 I2 Mn2 O8'
_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                 108.650(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.7590(10)
_cell_length_b                   12.252(2)
_cell_length_c                   13.017(2)
_cell_volume                     1474.7(4)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    5.82
_exptl_crystal_density_diffrn    2.65
_exptl_crystal_F_000             1072
_cod_data_source_file            cr0280.cif
_cod_data_source_block           cr0280a
_cod_depositor_comments
;
 Updating space group information and adding the symmetry operation list.

 Antanas Vaitkus,
 2018-06-15
;
_cod_original_cell_volume        1474.8
_cod_original_sg_symbol_H-M      P21/c
_cod_original_formula_sum        'Mn2 I2 C8 O8'
_cod_database_code               2000277
Structures of <i>c</i>-acetonitrile-<i>ab</i>-dibromo-<i>d</i>-carbonyl-<i>ef</i>-bis(triphenylphosphine)osmium(2+) and <i>b</i>-acetonitrile-<i>af</i>-dibromo-<i>d</i>-carbonyl-<i>ce</i>-bis(triphenylphosphine)osmium(2+)
Robinson, P. D.; Ali, I. A.; Hinckley, C. C.; Acta Crystallographica Section C 47 (1991) 1397–1401; doi:10.1107/S0108270191000173

data_2000278
_publ_section_title
;Structures of
 <i>c</i>-acetonitrile-<i>ab</i>-dibromo-<i>d</i>-carbonyl-<i>ef</i>-bis(triphenylphosphine)osmium(2+)
 and
 <i>b</i>-acetonitrile-<i>af</i>-dibromo-<i>d</i>-carbonyl-<i>ce</i>-bis(triphenylphosphine)osmium(2+)
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1397
_journal_page_last               1401
_journal_paper_doi               10.1107/S0108270191000173
_journal_volume                  47
_journal_year                    1991
_chemical_formula_sum            'C39 H33 Br2 N O Os P2'
_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                   13.278(5)
_cell_length_b                   24.462(8)
_cell_length_c                   10.823(3)
_cell_volume                     3515(2)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    6.003
_exptl_crystal_density_diffrn    1.783
_exptl_crystal_F_000             1832
_cod_data_source_file            cr0287.cif
_cod_data_source_block           cr0287a
_cod_depositor_comments
;
 Updating space group information and adding the symmetry operation list.

 Antanas Vaitkus,
 2018-06-18

 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-03-24
;
_cod_original_sg_symbol_H-M      P212121
_cod_original_formula_sum        'Br2 C39 H33 N1 O1 P2 Os1'
_cod_database_code               2000278
Structures of <i>c</i>-acetonitrile-<i>ab</i>-dibromo-<i>d</i>-carbonyl-<i>ef</i>-bis(triphenylphosphine)osmium(2+) and <i>b</i>-acetonitrile-<i>af</i>-dibromo-<i>d</i>-carbonyl-<i>ce</i>-bis(triphenylphosphine)osmium(2+)
Robinson, P. D.; Ali, I. A.; Hinckley, C. C.; Acta Crystallographica Section C 47 (1991) 1397–1401; doi:10.1107/S0108270191000173

data_2000279
_publ_section_title
;Structures of
 <i>c</i>-acetonitrile-<i>ab</i>-dibromo-<i>d</i>-carbonyl-<i>ef</i>-bis(triphenylphosphine)osmium(2+)
 and
 <i>b</i>-acetonitrile-<i>af</i>-dibromo-<i>d</i>-carbonyl-<i>ce</i>-bis(triphenylphosphine)osmium(2+)
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1397
_journal_page_last               1401
_journal_paper_doi               10.1107/S0108270191000173
_journal_volume                  47
_journal_year                    1991
_chemical_formula_sum            'C39 H33 Br2 N O Os P2'
_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'
_cell_angle_alpha                90
_cell_angle_beta                 91.15(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.326(5)
_cell_length_b                   15.461(10)
_cell_length_c                   22.961(8)
_cell_volume                     3665(3)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    5.758
_exptl_crystal_density_diffrn    1.710
_exptl_crystal_F_000             1832
_cod_data_source_file            cr0287.cif
_cod_data_source_block           cr0287b
_cod_original_cell_volume        3665(5)
_cod_original_sg_symbol_H-M      P21/n
_cod_original_formula_sum        'Br2 C39 H33 N1 O1 P2 Os1'
_cod_database_code               2000279
Structural investigations of benzo[<i>c</i>]cinnoline derivatives. III. Structure of 2-fluorobenzo[<i>c</i>]cinnoline
Hökelek, T.; Acta Crystallographica Section C 47 (1991) 1432–1434; doi:10.1107/S0108270190011611

data_2000280
_publ_section_title
;
 Structural investigations of benzo[<i>c</i>]cinnoline derivatives.
 III. Structure of 2-fluorobenzo[<i>c</i>]cinnoline
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1432
_journal_page_last               1434
_journal_paper_doi               10.1107/S0108270190011611
_journal_volume                  47
_journal_year                    1991
_chemical_formula_sum            'C12 H7 F N2'
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 98.83(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   11.296(4)
_cell_length_b                   8.471(3)
_cell_length_c                   18.889(2)
_cell_volume                     1786.0(9)
_diffrn_radiation_type           cu
_diffrn_radiation_wavelength     1.54184
_exptl_absorpt_coefficient_mu    .8284
_exptl_crystal_density_diffrn    1.474
_exptl_crystal_density_meas      1.46
_exptl_crystal_F_000             816
_cod_data_source_file            ab0101.cif
_cod_data_source_block           ab0101a
_cod_depositor_comments
;
 Updating space group information and adding the symmetry operation list.

 Antanas Vaitkus,
 2018-06-14
;
_cod_original_cell_volume        1786.0(2)
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C12 H7 N2 F1'
_cod_database_code               2000280
Structure of 5-methylcytidine
Padmaja, N.; Ramakumar, S.; Viswamitra, M. A.; Acta Crystallographica Section C 47 (1991) 1445–1448; doi:10.1107/S0108270190012264

data_2000281
_publ_section_title
;
 Structure of 5-methylcytidine
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1445
_journal_page_last               1448
_journal_paper_doi               10.1107/S0108270190012264
_journal_volume                  47
_journal_year                    1991
_chemical_formula_sum            'C10 H15 N3 O5'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.570(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.6320(10)
_cell_length_b                   14.636(3)
_cell_length_c                   13.914(3)
_cell_volume                     1146.9(4)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.54184
_exptl_crystal_density_diffrn    1.49
_exptl_crystal_F_000             544
_cod_data_source_file            ab0162.cif
_cod_data_source_block           ab0162a
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-08-09
;
_cod_original_cell_volume        1146.9
_cod_original_sg_symbol_H-M      P21
_cod_original_formula_sum        C10H15N3O5
_cod_database_code               2000281
Platelet activating factor antagonists. Structure of <i>N</i>,<i>N</i>'-bis(3,4,5-trimethoxybenzoyl)-2-piperazinylmethyl 2,2-dimethylpropanoate
Stensland, B.; Batt, J.-P.; Lamouri, A.; Godfroid, J.-J.; Acta Crystallographica Section C 47 (1991) 1453–1457; doi:10.1107/S0108270190012446

data_2000282
_publ_section_title
;
 Platelet activating factor antagonists. Structure of
 <i>N</i>,<i>N</i>'-bis(3,4,5-trimethoxybenzoyl)-2-piperazinylmethyl
 2,2-dimethylpropanoate
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1453
_journal_page_last               1457
_journal_paper_doi               10.1107/S0108270190012446
_journal_volume                  47
_journal_year                    1991
_chemical_formula_sum            'C30 H40 N2 O10'
_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                96.02(5)
_cell_angle_beta                 107.54(4)
_cell_angle_gamma                110.34(5)
_cell_formula_units_Z            2
_cell_length_a                   10.154(7)
_cell_length_b                   11.820(9)
_cell_length_c                   15.038(8)
_cell_volume                     1569(2)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.5418
_exptl_absorpt_coefficient_mu    0.74
_exptl_crystal_density_diffrn    1.25
_exptl_crystal_F_000             628
_cod_data_source_file            ab0170.cif
_cod_data_source_block           ab0170a
_cod_depositor_comments
;
 Changing the space group from 'P 1' to '-P 1' after consulting the original
 publication.

 Antanas Vaitkus,
 2017-09-11
;
_cod_original_sg_symbol_H-M      P1
_cod_original_formula_sum        'C30 H40 O10 N2'
_cod_database_code               2000282
Structure of methyl 1,3-dihydro-4-methyl-3-oxofuro[3,4-<i>b</i>]pyridin-1-ylacetate
Bałczewski, P.; Beddoes, R. L.; Joule, J. A.; Acta Crystallographica Section C 47 (1991) 1457–1460; doi:10.1107/S0108270190012434

data_2000283
_publ_section_title
;
 Structure of methyl
 1,3-dihydro-4-methyl-3-oxofuro[3,4-<i>b</i>]pyridin-1-ylacetate
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1457
_journal_page_last               1460
_journal_paper_doi               10.1107/S0108270190012434
_journal_volume                  47
_journal_year                    1991
_chemical_formula_sum            'C11 H11 N O4'
_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                 95.88(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.280(10)
_cell_length_b                   15.45(3)
_cell_length_c                   6.752(2)
_cell_volume                     1067(2)
_diffrn_radiation_type           cu
_diffrn_radiation_wavelength     1.54178
_exptl_absorpt_coefficient_mu    .852
_exptl_crystal_density_meas      1.378
_exptl_crystal_F_000             464
_cod_data_source_file            he0004.cif
_cod_data_source_block           he0004a
_cod_depositor_comments
;
 Updating space group information and adding the symmetry operation list.

 Antanas Vaitkus,
 2018-06-15
;
_cod_original_cell_volume        1066(4)
_cod_original_sg_symbol_H-M      P21/c
_cod_original_formula_sum        'C11 H11 N1 O4'
_cod_database_code               2000283
Structure of 4-bromo-4'-fluorobiphenyl
Gleason, W. B.; Brostrom, M.; Etter, M. C.; Johnson, R. B.; Acta Crystallographica Section C 47 (1991) 1473–1476; doi:10.1107/S0108270190012811

data_2000284
_publ_section_title
;
 Structure of 4-bromo-4'-fluorobiphenyl
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1473
_journal_page_last               1476
_journal_paper_doi               10.1107/S0108270190012811
_journal_volume                  47
_journal_year                    1991
_chemical_formula_sum            'C12 H8 Br F'
_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                 116.29(5)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   9.709(2)
_cell_length_b                   13.311(2)
_cell_length_c                   17.487(5)
_cell_volume                     2026.2(12)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_crystal_density_diffrn    1.64
_exptl_crystal_F_000             496
_cod_data_source_file            st0469.cif
_cod_data_source_block           st0469a
_cod_depositor_comments
;
 Updating space group information and adding the symmetry operation list.

 Antanas Vaitkus,
 2018-06-15
;
_cod_original_cell_volume        2026.2
_cod_original_sg_symbol_H-M      P21/c
_cod_original_formula_sum        C12H8BrF
_cod_database_code               2000284
Structure of <i>N</i>-{4-[2,4-bis(1,1-dimethylpropyl)phenoxy]butyl}-1-hydroxy-2-naphthalenecarboxamide
Luss, H. R.; Texter, J.; Acta Crystallographica Section C 47 (1991) 1491–1493; doi:10.1107/S0108270190012859

data_2000285
_publ_section_title
;Structure of
 <i>N</i>-{4-[2,4-bis(1,1-dimethylpropyl)phenoxy]butyl}-1-hydroxy-2-naphthalenecarboxamide
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1491
_journal_page_last               1493
_journal_paper_doi               10.1107/S0108270190012859
_journal_volume                  47
_journal_year                    1991
_chemical_formula_sum            'C31 H41 N 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                   10.397(4)
_cell_length_b                   23.018(16)
_cell_length_c                   11.667(3)
_cell_volume                     2792(2)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    0.067
_exptl_crystal_density_diffrn    1.132
_exptl_crystal_F_000             1032
_cod_data_source_file            cr0273.cif
_cod_data_source_block           cr0273a
_cod_depositor_comments
;
 Marking attached hydrogen atoms. For this to be done correctly, the
 'C23' and 'C26' atoms had to be included into the disorder assembly
 'A' since in different disorder groups they contain a different number
 of attached hydrogen atoms.

 Antanas Vaitkus,
 2017-01-19

 Marking two disorder assemblies after consulting the original publication.
 Atoms 'C24A' and 'C24B' were marked as belonging to disorder groups '1'
 and '2' of the disorder assembly 'A' with the occupancies of 0.5 respectively.
 Atoms 'C28A', 'C29A', 'C30A', 'C31A' and 'C28B', 'C29B', 'C30B', 'C31B' were
 marked as belonging to disorder groups '1' and '2' of the disorder assembly
 'B' with the occupancies of 0.7 and 0.3 respectively.

 Antanas Vaitkus,
 2017-01-19

C28A C .332(2) -.4387(7) -.014(2) 0.7 B 1
C28B C .436(4) -.4820(10) .116(3) 0.3 B 2
C29A C .4530(10) -.4578(6) -.0450(10) 0.7 B 1
C29B C .509(4) -.4710(10) -.011(3) 0.3 B 2
C30A C .206 -.408 .109 0.7 B 1
C30B C .291(4) -.4440(10) .185(4) 0.3 B 2
C31A C .3640(10) -.4736(5) .1860(10) 0.7 B 1
C31B C .236(3) -.4210(10) .027(2) 0.3 B 2

 Adding the _atom_site_type_symbol data item.

 Antanas Vaitkus,
 2017-01-18
;
_cod_original_cell_volume        2792(4)
_cod_original_sg_symbol_H-M      Pca21
_cod_original_formula_sum        'C31 H41 N1 O3'
_cod_database_code               2000285
Structure of <small>D</small>-<i>glycero</i>-<small>L</small>-<i>galacto</i>-heptitol
Kopf, J.; Köll, P.; Angyal, S. J.; Acta Crystallographica Section C 47 (1991) 1503–1506; doi:10.1107/S010827019001349X

data_2000286
_publ_section_title
;
 Structure of
 <small>D</small>-<i>glycero</i>-<small>L</small>-<i>galacto</i>-heptitol
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1503
_journal_page_last               1506
_journal_paper_doi               10.1107/S010827019001349X
_journal_volume                  47
_journal_year                    1991
_chemical_formula_sum            'C7 H16 O7'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90
_cell_angle_beta                 92.01(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   4.748(3)
_cell_length_b                   8.362(6)
_cell_length_c                   11.428(7)
_cell_volume                     453.4(5)
_diffrn_radiation_type           cu
_diffrn_radiation_wavelength     1.54051
_exptl_absorpt_coefficient_mu    1.17
_exptl_crystal_density_diffrn    1.554
_exptl_crystal_F_000             228
_cod_data_source_file            ab0175.cif
_cod_data_source_block           ab0175a
_cod_original_sg_symbol_H-M      P21
_cod_original_formula_sum        C7H16O7
_cod_database_code               2000286
Proline conformations in linear peptides. Structure determination of the methyl ester of <i>N</i>-benzyloxycarbonyl-<small>L</small>-prolyl-<small>D</small>-alanine (<i>N</i>-Z-<small>L</small>-Pro-<small>D</small>-Ala-OMe)
Krause, J. A.; Eggleston, D. S.; Acta Crystallographica Section C 47 (1991) 1508–1512; doi:10.1107/S0108270191000161

data_2000287
_publ_section_title
;
 Proline conformations in linear peptides. Structure determination of
 the methyl ester of
 <i>N</i>-benzyloxycarbonyl-<small>L</small>-prolyl-<small>D</small>-alanine
 (<i>N</i>-Z-<small>L</small>-Pro-<small>D</small>-Ala-OMe)
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1508
_journal_page_last               1512
_journal_paper_doi               10.1107/S0108270191000161
_journal_volume                  47
_journal_year                    1991
_chemical_formula_sum            'C17 H22 N2 O5'
_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                   5.005(5)
_cell_length_b                   17.690(9)
_cell_length_c                   18.700(10)
_cell_volume                     1656(2)
_diffrn_radiation_type           cu
_diffrn_radiation_wavelength     1.54056
_exptl_absorpt_coefficient_mu    .783
_exptl_crystal_density_diffrn    1.341
_exptl_crystal_F_000             1120
_cod_data_source_file            cr0283.cif
_cod_data_source_block           cr0283a
_cod_depositor_comments
;
 Updating space group information and adding the symmetry operation list.

 Antanas Vaitkus,
 2018-06-18
;
_cod_original_cell_volume        1656.3
_cod_original_sg_symbol_H-M      P212121
_cod_original_formula_sum        C17H22N2O5
_cod_database_code               2000287
6-Amino-1,3-dimethyl-5-(2-ethylphenylazonio)uracil bromide dihydrate
Kivekäs, R.; Sundberg, M. R.; Ruiz, J.; Colacio, E.; Acta Crystallographica Section C 47 (1991) 1512–1515; doi:10.1107/S010827019001318X

data_2000288
_publ_section_title
;
 6-Amino-1,3-dimethyl-5-(2-ethylphenylazonio)uracil bromide dihydrate
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1512
_journal_page_last               1515
_journal_paper_doi               10.1107/S010827019001318X
_journal_volume                  47
_journal_year                    1991
_chemical_formula_moiety         (C14H18N5O2)(Br)(2H2O)
_chemical_formula_sum            'C14 H22 Br N5 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                70.340(10)
_cell_angle_beta                 75.610(10)
_cell_angle_gamma                79.340(10)
_cell_formula_units_Z            2
_cell_length_a                   7.1738(8)
_cell_length_b                   10.110(2)
_cell_length_c                   13.394(2)
_cell_volume                     880.6(2)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    2.73
_exptl_crystal_density_diffrn    1.52
_exptl_crystal_F_000             416
_cod_data_source_file            ab0167.cif
_cod_data_source_block           ab0167a
_cod_depositor_comments
;
 Updating space group information and adding the symmetry operation list.

 Antanas Vaitkus,
 2018-06-14
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C14 H22 N5 O4 Br1'
_cod_database_code               2000288