#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2010573.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_2010573
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2000
_journal_volume  56
_journal_page_first  e19
_journal_page_last  e20
_publ_section_title
;
4-Dimethylaminopyridinium bromide
;
loop_
_publ_author_name
  'Mayr-Stein, Ralf'
  'Bolte, Michael'
_chemical_formula_moiety  'C7 H11 N2 1+, Br 1-'
_chemical_formula_sum  'C7 H11 Br N2'
_chemical_formula_weight  203.09
_symmetry_cell_setting  Orthorhombic
_symmetry_space_group_name_H-M  'F d d d '
_symmetry_space_group_name_Hall  '-F 2uv 2vw '
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+3/4, -y+3/4, z'
  '-x+3/4, y, -z+3/4'
  'x, -y+3/4, -z+3/4'
  'x, y+1/2, z+1/2'
  '-x+3/4, -y+5/4, z+1/2'
  '-x+3/4, y+1/2, -z+5/4'
  'x, -y+5/4, -z+5/4'
  'x+1/2, y, z+1/2'
  '-x+5/4, -y+3/4, z+1/2'
  '-x+5/4, y, -z+5/4'
  'x+1/2, -y+3/4, -z+5/4'
  'x+1/2, y+1/2, z'
  '-x+5/4, -y+5/4, z'
  '-x+5/4, y+1/2, -z+3/4'
  'x+1/2, -y+5/4, -z+3/4'
  '-x, -y, -z'
  'x-3/4, y-3/4, -z'
  'x-3/4, -y, z-3/4'
  '-x, y-3/4, z-3/4'
  '-x, -y+1/2, -z+1/2'
  'x-3/4, y-1/4, -z+1/2'
  'x-3/4, -y+1/2, z-1/4'
  '-x, y-1/4, z-1/4'
  '-x+1/2, -y, -z+1/2'
  'x-1/4, y-3/4, -z+1/2'
  'x-1/4, -y, z-1/4'
  '-x+1/2, y-3/4, z-1/4'
  '-x+1/2, -y+1/2, -z'
  'x-1/4, y-1/4, -z'
  'x-1/4, -y+1/2, z-3/4'
  '-x+1/2, y-1/4, z-3/4'
_cell_length_a  6.9804(8)
_cell_length_b  19.256(2)
_cell_length_c  26.131(3)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  3512.4(7)
_cell_formula_units_Z  16
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.536
_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  .6250  .1250  .04610(2)  .0789(3) Uani d S 1 . . Br
  N1  .6250  .2684(3)  .1250  .0857(18) Uani d S 1 . . N
  H1  .6250  .2238  .1250  .103 Uiso calc SR 1 . . H
  C2  .6323(7)  .3009(3)  .0821(2)  .0774(13) Uani d . 1 . . C
  H2  .6379  .2755  .0519  .093 Uiso calc R 1 . . H
  C3  .6320(6)  .3706(3)  .07967(19)  .0723(12) Uani d . 1 . . C
  H3  .6364  .3927  .0480  .087 Uiso calc R 1 . . H
  C4  .6250  .4105(3)  .1250  .0573(13) Uani d S 1 . . C
  N4  .6250  .4797(3)  .1250  .105(2) Uani d S 1 . . N
  C41  .6313(11)  .5190(4)  .0780(5)  .163(3) Uani d . 1 . . C
  H41A  .6611  .4886  .0500  .244 Uiso calc R 1 . . H
  H41B  .7279  .5543  .0805  .244 Uiso calc R 1 . . H
  H41C  .5089  .5404  .0721  .244 Uiso calc R 1 . . H
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  .1215(6)  .0590(4)  .0563(4)  -.0044(4)  .000  .000
  N1  .059(3)  .051(3)  .147(6)  .000  -.020(6)  .000
  C2  .055(3)  .078(3)  .099(3)  .003(3)  .000(3)  -.030(3)
  C3  .050(2)  .097(3)  .070(3)  .011(4)  .008(2)  .015(2)
  C4  .034(2)  .044(3)  .095(4)  .000  .003(3)  .000
  N4  .063(3)  .051(3)  .201(8)  .000  .026(6)  .000
  C41  .109(5)  .089(4)  .291(10)  .004(4)  -.002(7)  .103(6)
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
  N1 C2 . 1.284(6) ?
  N1 C2 11_554 1.285(6) ?
  C2 C3 . 1.344(7) ?
  C3 C4 . 1.412(6) ?
  C4 N4 . 1.332(7) ?
  C4 C3 11_554 1.413(6) ?
  N4 C41 11_554 1.444(9) ?
  N4 C41 . 1.444(9) ?