#------------------------------------------------------------------------------
#$Date: 2022-09-28 18:08:17 +0300 (Wed, 28 Sep 2022) $
#$Revision: 278247 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/02/2000275.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2000275
loop_
_publ_author_name
'Cody, V.'
'Wojtczak, A.'
_publ_section_title
;
 Structure of 6-oxo-1,6-dihydro-3,4'-bipyridine-5-carbonitrile hydrogen
 bromide
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1742
_journal_page_last               1744
_journal_paper_doi               10.1107/S0108270191000355
_journal_volume                  47
_journal_year                    1991
_chemical_formula_sum            'C11 H8 Br N3 O'
_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_H-M   'P -1'
_cell_angle_alpha                76.53(2)
_cell_angle_beta                 75.40(2)
_cell_angle_gamma                74.36(2)
_cell_formula_units_Z            4
_cell_length_a                   7.827(2)
_cell_length_b                   9.796(2)
_cell_length_c                   15.548(4)
_cell_volume                     1093.4(5)
_diffrn_radiation_type           mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    3.7
_exptl_crystal_density_diffrn    1.689
_exptl_crystal_F_000             552
_cod_data_source_file            cr0291.cif
_cod_data_source_block           cr0291a
_cod_original_cell_volume        1093.4(4)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C11 H8 Br1 N3 O1'
_cod_database_code               2000275
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Br(1) .68060(10) .10680(10) .04700(10)
Br(2) .81660(10) .37610(10) .46540(10)
C(1) .2491(9) .4808(6) .2613(4)
C(2) .3504(10) .4139(7) .1915(4)
N(3) .4766(9) .2903(6) .2058(4)
C(4) .5178(10) .2200(7) .2884(4)
C(5) .4060(10) .2871(7) .3619(4)
C(6) .2792(10) .4118(6) .3496(4)
O(4) .6383(8) .1098(5) .2935(3)
C51 .4280(11) .2176(7) .4516(5)
N52 .4476(11) .1642(7) .5231(4)
C1' .1143(9) .6177(6) .2454(4)
C2' .0953(11) .6850(7) .1574(5)
C3' -.0301(11) .8145(7) .1438(5)
N4' -.1310(8) .8757(6) .2133(4)
C5' -.1125(10) .8151(7) .2978(5)
C6' .0065(10) .6851(7) .3164(5)
C1* .4353(9) .8040(6) .2449(4)
C2* .4940(10) .7072(7) .3171(4)
N3* .6192(8) .5872(5) .3056(4)
C4* .6992(10) .5447(7) .2234(4)
C5* .6382(10) .6458(7) .1475(4)
C6* .5118(10) .7690(7) .1581(4)
O4* .8124(8) .4304(5) .2186(3)
C51* .7163(13) .6075(8) .0606(5)
N52* .7776(14) .5760(9) -.0092(5)
C1'* .2945(10) .9361(6) .2591(4)
C2'* .2195(12) .9711(7) .3451(5)
C3'* .0878(12) 1.0941(8) .3558(5)
N4'* .0286(9) 1.1833(6) .2859(5)
C5'* .0944(12) 1.1543(7) .2022(5)
C6'* .2312(11) 1.0334(7) .1868(5)
H(2) .328 .461 .124
H(3) .556 .249 .147
H(6) .199 .458 .408
H2' .180 .635 .101
H3' -.044 .871 .075
H5' -.193 .869 .354
H6' .020 .637 .385
H2* .436 .731 .385
H3* .662 .530 .353
H6* .471 .844 .099
H2'* .289 1.014 .118
H3'* .040 1.229 .147
H5'* .035 1.124 .423
H6'* .265 .897 .403
