#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2013009.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_2013009
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2002
_journal_volume  58
_journal_page_first  o665
_journal_page_last  o668
_publ_section_title
;
Secondary interactions in the structures of n-chloromethylpyridinium chlorides
(n = 2, 3, 4)
;
loop_
_publ_author_name
  'Jones, Peter G.'
  'Vancea, Fabiola'
  'Herbst-Irmer, Regine'
_chemical_formula_moiety  'C6 H7 Cl N + , Cl -'
_chemical_formula_sum  'C6 H7 Cl2 N'
_chemical_formula_weight  164.03
_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  7.9273(14)
_cell_length_b  12.721(2)
_cell_length_c  7.4773(14)
_cell_angle_alpha  90
_cell_angle_beta  102.382(6)
_cell_angle_gamma  90
_cell_volume  736.5(2)
_cell_formula_units_Z  4
_cell_measurement_temperature  133(2)
_exptl_crystal_density_diffrn  1.479
_diffrn_ambient_temperature  133(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
  Cl1 1.13705(4) 0.38768(2) 0.65418(4) 0.02290(9) Uani d . 1 . . Cl
  Cl2 0.74048(4) 0.56737(2) 0.76914(4) 0.02132(9) Uani d . 1 . . Cl
  N1 0.73592(14) 0.34524(9) 0.65134(14) 0.0203(2) Uani d . 1 . . N
  H0 0.751(2) 0.4136(16) 0.676(3) 0.032(4) Uiso d . 1 . . H
  C2 0.86485(15) 0.27775(10) 0.71730(15) 0.0182(2) Uani d . 1 . . C
  C3 0.83591(15) 0.17123(10) 0.69203(16) 0.0208(2) Uani d . 1 . . C
  H3 0.9250 0.1223 0.7386 0.025 Uiso calc R 1 . . H
  C4 0.67506(17) 0.13633(10) 0.59774(18) 0.0246(3) Uani d . 1 . . C
  H4 0.6530 0.0632 0.5812 0.029 Uiso calc R 1 . . H
  C5 0.54737(16) 0.20847(11) 0.52814(19) 0.0255(3) Uani d . 1 . . C
  H5 0.4380 0.1855 0.4610 0.031 Uiso calc R 1 . . H
  C6 0.58063(15) 0.31375(11) 0.55736(17) 0.0241(3) Uani d . 1 . . C
  H6 0.4938 0.3642 0.5111 0.029 Uiso calc R 1 . . H
  C7 1.03361(17) 0.32280(11) 0.81455(17) 0.0260(3) Uani d . 1 . . C
  H7A 1.1090 0.2659 0.8771 0.031 Uiso calc R 1 . . H
  H7B 1.0142 0.3736 0.9084 0.031 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
  Cl1 0.02133(14) 0.02466(16) 0.02290(15) -0.00464(10) 0.00515(11) 0.00051(11)
  Cl2 0.02065(14) 0.02001(15) 0.02203(15) 0.00069(10) 0.00176(11) -0.00155(10)
  N1 0.0234(5) 0.0195(5) 0.0178(5) 0.0014(4) 0.0041(4) 0.0002(4)
  C2 0.0177(5) 0.0243(6) 0.0127(5) -0.0009(5) 0.0033(4) 0.0009(4)
  C3 0.0202(5) 0.0227(6) 0.0198(6) 0.0035(5) 0.0050(4) 0.0018(4)
  C4 0.0281(6) 0.0224(6) 0.0238(6) -0.0055(5) 0.0070(5) -0.0037(5)
  C5 0.0187(5) 0.0354(7) 0.0212(6) -0.0059(5) 0.0017(5) -0.0010(5)
  C6 0.0186(5) 0.0321(7) 0.0211(6) 0.0046(5) 0.0028(4) 0.0047(5)
  C7 0.0239(6) 0.0363(7) 0.0160(6) -0.0108(5) 0.0000(4) 0.0037(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
  Cl1 C7 . 1.7925(13) ?
  N1 C6 . 1.3411(16) y
  N1 C2 . 1.3449(16) y
  C2 C3 . 1.3805(17) ?
  C2 C7 . 1.4932(16) ?
  C3 C4 . 1.3909(18) ?
  C4 C5 . 1.3826(19) ?
  C5 C6 . 1.373(2) ?
  N1 H0 . 0.89(2) ?
  C3 H3 . 0.9500 ?
  C4 H4 . 0.9500 ?
  C5 H5 . 0.9500 ?
  C6 H6 . 0.9500 ?
  C7 H7A . 0.9900 ?
  C7 H7B . 0.9900 ?