#------------------------------------------------------------------------------
#$Date: 2008-01-26 14:05:32 +0100 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2012688.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_2012688
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2002
_journal_volume  58
_journal_page_first  o282
_journal_page_last  o283
_publ_section_title
;
Secondary interactions in the structure of 4-bromo-N,N-dimethylanilinium
bromide
;
loop_
_publ_author_name
  'Jones, Peter G.'
  'Gray, Lilian'
_chemical_formula_moiety  'C8 H11 Br N + , Br -'
_chemical_formula_sum  'C8 H11 Br2 N'
_chemical_formula_weight  281.00
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'P 21/c'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x, -y-1/2, z-1/2'
_cell_length_a  9.9511(12)
_cell_length_b  7.6156(10)
_cell_length_c  13.5616(16)
_cell_angle_alpha  90
_cell_angle_beta  109.104(3)
_cell_angle_gamma  90
_cell_volume  971.1(2)
_cell_formula_units_Z  4
_cell_measurement_temperature  143(2)
_exptl_crystal_density_diffrn  1.922
_diffrn_ambient_temperature  143(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
  C1 0.26871(15) 0.17598(19) 0.37364(11) 0.0178(3) Uani d . 1 . . C
  C2 0.40844(15) 0.2205(2) 0.43089(12) 0.0208(3) Uani d . 1 . . C
  H2 0.4304 0.2674 0.4993 0.025 Uiso calc R 1 . . H
  C3 0.51513(16) 0.1956(2) 0.38713(12) 0.0216(3) Uani d . 1 . . C
  H3 0.6108 0.2253 0.4252 0.026 Uiso calc R 1 . . H
  C4 0.48057(16) 0.12709(18) 0.28734(12) 0.0195(3) Uani d . 1 . . C
  C5 0.34207(15) 0.07834(19) 0.23118(12) 0.0199(3) Uani d . 1 . . C
  H5 0.3206 0.0282 0.1636 0.024 Uiso calc R 1 . . H
  C6 0.23509(15) 0.10383(18) 0.27502(12) 0.0194(3) Uani d . 1 . . C
  H6 0.1398 0.0719 0.2374 0.023 Uiso calc R 1 . . H
  N 0.15816(13) 0.21601(16) 0.42150(10) 0.0180(2) Uani d . 1 . . N
  H0 0.1603(19) 0.333(3) 0.4362(14) 0.021(4) Uiso d . 1 . . H
  C7 0.18369(18) 0.1234(2) 0.52361(12) 0.0238(3) Uani d . 1 . . C
  H7A 0.1722 -0.0034 0.5115 0.029 Uiso calc R 1 . . H
  H7B 0.1151 0.1648 0.5563 0.029 Uiso calc R 1 . . H
  H7C 0.2805 0.1482 0.5698 0.029 Uiso calc R 1 . . H
  C8 0.00855(16) 0.1847(2) 0.35287(13) 0.0245(3) Uani d . 1 . . C
  H8A -0.0085 0.2464 0.2865 0.029 Uiso calc R 1 . . H
  H8B -0.0573 0.2285 0.3874 0.029 Uiso calc R 1 . . H
  H8C -0.0067 0.0585 0.3397 0.029 Uiso calc R 1 . . H
  Br1 0.623884(15) 0.10988(2) 0.223544(12) 0.02322(5) Uani d . 1 . . Br
  Br2 0.143085(15) 0.631082(19) 0.433847(11) 0.02023(4) Uani d . 1 . . Br
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
  C1 0.0188(6) 0.0155(6) 0.0182(7) 0.0006(5) 0.0049(5) 0.0013(5)
  C2 0.0211(7) 0.0216(7) 0.0167(7) -0.0009(5) 0.0022(5) -0.0013(5)
  C3 0.0176(7) 0.0208(7) 0.0232(7) -0.0011(5) 0.0021(6) -0.0001(5)
  C4 0.0195(6) 0.0161(6) 0.0227(7) 0.0024(5) 0.0065(5) 0.0016(5)
  C5 0.0213(7) 0.0182(6) 0.0187(7) -0.0001(5) 0.0047(5) -0.0019(5)
  C6 0.0178(6) 0.0186(7) 0.0199(7) -0.0013(5) 0.0036(5) -0.0008(5)
  N 0.0192(6) 0.0165(6) 0.0173(6) 0.0008(4) 0.0047(5) -0.0002(4)
  C7 0.0298(8) 0.0230(7) 0.0195(7) 0.0027(6) 0.0095(6) 0.0033(6)
  C8 0.0179(7) 0.0314(8) 0.0234(8) -0.0020(6) 0.0056(6) -0.0033(6)
  Br1 0.02030(8) 0.02267(8) 0.02798(9) -0.00024(5) 0.00965(6) -0.00246(6)
  Br2 0.01954(7) 0.01842(7) 0.02114(8) -0.00044(5) 0.00447(5) -0.00222(5)
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
  C1 C6 . 1.382(2) ?
  C1 C2 . 1.394(2) ?
  C1 N . 1.4805(18) y
  C2 C3 . 1.388(2) ?
  C3 C4 . 1.385(2) ?
  C4 C5 . 1.389(2) ?
  C4 Br1 . 1.8992(15) y
  C5 C6 . 1.392(2) ?
  N C8 . 1.4942(19) y
  N C7 . 1.4998(19) y
  C2 H2 . 0.9500 ?
  C3 H3 . 0.9500 ?
  C5 H5 . 0.9500 ?
  C6 H6 . 0.9500 ?
  N H0 . 0.91(2) ?
  C7 H7A . 0.9800 ?
  C7 H7B . 0.9800 ?
  C7 H7C . 0.9800 ?
  C8 H8A . 0.9800 ?
  C8 H8B . 0.9800 ?
  C8 H8C . 0.9800 ?