data_2202157
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2003
_journal_volume  59
_journal_page_first  o862
_journal_page_last  o864
_publ_section_title
;
2-Amino-6-bromopyridinium bromide
;
loop_
_publ_author_name
  'Holmes, Brian T.'
  'Padgett, Clifford W.'
  'Pennington, William T.'
_chemical_name_common  '2-amino-6-bromo-pyridinium bromide'
_chemical_formula_moiety  'C5 H6 Br N2 1+, Br 1-'
_chemical_formula_sum  'C5 H6 Br2 N2'
_chemical_formula_structural  'C5 H6 Br2 N2'
_chemical_formula_iupac  'C5 H6 Br N2 1+, Br 1-'
_chemical_formula_weight  253.94
_symmetry_cell_setting  'Orthorhombic'
_symmetry_space_group_name_H-M  'C m c a'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, -y+1/2, z+1/2'
  '-x, y+1/2, -z+1/2'
  'x, -y, -z'
  'x+1/2, y+1/2, z'
  '-x+1/2, -y+1, z+1/2'
  '-x+1/2, y+1, -z+1/2'
  'x+1/2, -y+1/2, -z'
  '-x, -y, -z'
  'x, y-1/2, -z-1/2'
  'x, -y-1/2, z-1/2'
  '-x, y, z'
  '-x+1/2, -y+1/2, -z'
  'x+1/2, y, -z-1/2'
  'x+1/2, -y, z-1/2'
  '-x+1/2, y+1/2, z'
_cell_length_a  6.9230(10)
_cell_length_b  11.616(2)
_cell_length_c  19.413(4)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  1561.1(5)
_cell_formula_units_Z  8
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  2.161
_diffrn_ambient_temperature  293(2)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
  Br1 0.0000 0.49775(7) 0.37388(4) 0.0633(4) Uani d S 1 . . Br
  Br2 0.0000 0.29335(7) 0.17222(3) 0.0522(4) Uani d S 1 . . Br
  N1 0.0000 0.2665(5) 0.3446(3) 0.0436(14) Uani d S 1 . . N
  H1 0.0000 0.2937 0.3034 0.052 Uiso calc SR 1 . . H
  N2 0.0000 0.0845(6) 0.2980(3) 0.067(2) Uani d S 1 . . N
  H2 0.0000 0.0081 0.3058 0.081 Uiso d SR 1 . . H
  H3 0.0000 0.0963 0.2522 0.081 Uiso d SR 1 . . H
  C1 0.0000 0.3411(7) 0.3973(3) 0.0467(17) Uani d S 1 . . C
  C2 0.0000 0.3044(8) 0.4623(4) 0.062(2) Uani d S 1 . . C
  H2A 0.0000 0.3561 0.4989 0.074 Uiso calc SR 1 . . H
  C3 0.0000 0.1852(9) 0.4736(4) 0.070(3) Uani d S 1 . . C
  H3A 0.0000 0.1572 0.5185 0.084 Uiso calc SR 1 . . H
  C4 0.0000 0.1105(7) 0.4206(4) 0.060(2) Uani d S 1 . . C
  H4A 0.0000 0.0317 0.4289 0.071 Uiso calc SR 1 . . H
  C5 0.0000 0.1523(6) 0.3526(3) 0.0471(18) Uani d S 1 . . C
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
  Br1 0.1028(8) 0.0406(6) 0.0463(6) 0.000 0.000 -0.0061(4)
  Br2 0.0752(6) 0.0443(5) 0.0370(5) 0.000 0.000 0.0026(3)
  N1 0.063(4) 0.036(3) 0.031(3) 0.000 0.000 0.002(3)
  N2 0.129(6) 0.035(4) 0.038(3) 0.000 0.000 -0.005(3)
  C1 0.066(5) 0.038(4) 0.036(3) 0.000 0.000 -0.007(3)
  C2 0.096(6) 0.057(5) 0.032(3) 0.000 0.000 -0.007(4)
  C3 0.105(7) 0.071(6) 0.034(4) 0.000 0.000 0.012(4)
  C4 0.098(7) 0.038(4) 0.042(4) 0.000 0.000 0.015(4)
  C5 0.059(4) 0.041(5) 0.041(4) 0.000 0.000 -0.001(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  Br1 C1 . 1.876(8) Y
  N1 C5 . 1.336(10) Y
  N1 C1 . 1.341(8) Y
  N1 H1 . 0.8600 ?
  N2 C5 . 1.320(9) Y
  N2 H2 . 0.9000 ?
  N2 H3 . 0.9001 ?
  C1 C2 . 1.331(10) Y
  C2 C3 . 1.402(12) Y
  C2 H2A . 0.9300 ?
  C3 C4 . 1.346(11) Y
  C3 H3A . 0.9300 ?
  C4 C5 . 1.406(9) Y
  C4 H4A . 0.9300 ?
  Br1 Br2 10_566 3.5484(13) Y