#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2013011.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_2013011
_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  triclinic
_symmetry_space_group_name_H-M  'P -1'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, -y, -z'
_cell_length_a  6.9531(4)
_cell_length_b  7.4755(6)
_cell_length_c  7.4978(4)
_cell_angle_alpha  71.119(3)
_cell_angle_beta  75.731(3)
_cell_angle_gamma  72.694(3)
_cell_volume  347.16(4)
_cell_formula_units_Z  2
_cell_measurement_temperature  133(2)
_exptl_crystal_density_diffrn  1.569
_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 0.33807(4) -0.06919(4) 0.22620(4) 0.02315(9) Uani d . 1 . . Cl
  Cl2 0.16744(4) 0.67292(4) 0.90416(3) 0.01863(8) Uani d . 1 . . Cl
  N1 0.16318(14) 0.36330(15) 0.70640(13) 0.01928(19) Uani d . 1 . . N
  H1 0.108(3) 0.413(3) 0.811(3) 0.048(5) Uiso d . 1 . . H
  C2 0.14217(17) 0.18762(17) 0.71882(15) 0.0203(2) Uani d . 1 . . C
  H2 0.0837 0.1120 0.8367 0.024 Uiso calc R 1 . . H
  C3 0.20571(16) 0.11577(16) 0.55986(14) 0.0182(2) Uani d . 1 . . C
  H3 0.1919 -0.0095 0.5683 0.022 Uiso calc R 1 . . H
  C4 0.29005(15) 0.22861(15) 0.38753(14) 0.01510(19) Uani d . 1 . . C
  C5 0.31261(16) 0.41082(16) 0.38110(15) 0.0177(2) Uani d . 1 . . C
  H5 0.3720 0.4893 0.2657 0.021 Uiso calc R 1 . . H
  C6 0.24790(17) 0.47519(17) 0.54370(15) 0.0194(2) Uani d . 1 . . C
  H6 0.2630 0.5983 0.5410 0.023 Uiso calc R 1 . . H
  C7 0.35539(17) 0.17116(16) 0.20384(14) 0.0181(2) Uani d . 1 . . C
  H7A 0.4985 0.1808 0.1523 0.022 Uiso calc R 1 . . H
  H7B 0.2696 0.2649 0.1101 0.022 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 0.02739(15) 0.02024(15) 0.02529(14) -0.00887(11) 0.00080(10)
  -0.01170(11)
  Cl2 0.02168(14) 0.01816(14) 0.01735(13) -0.00826(10) 0.00121(9) -0.00660(9)
  N1 0.0192(4) 0.0218(5) 0.0167(4) -0.0002(4) -0.0035(3) -0.0089(3)
  C2 0.0204(5) 0.0216(5) 0.0159(4) -0.0038(4) -0.0002(4) -0.0044(4)
  C3 0.0206(5) 0.0163(5) 0.0178(4) -0.0056(4) -0.0011(4) -0.0051(4)
  C4 0.0141(4) 0.0155(5) 0.0159(4) -0.0023(4) -0.0028(3) -0.0054(3)
  C5 0.0199(5) 0.0158(5) 0.0177(4) -0.0058(4) -0.0023(4) -0.0044(4)
  C6 0.0211(5) 0.0173(5) 0.0213(5) -0.0031(4) -0.0052(4) -0.0073(4)
  C7 0.0243(5) 0.0159(5) 0.0156(4) -0.0063(4) -0.0014(4) -0.0062(4)
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 . 1.3353(15) y
  N1 C6 . 1.3466(14) y
  C2 C3 . 1.3849(15) ?
  C3 C4 . 1.3929(14) ?
  C4 C5 . 1.4011(14) ?
  C4 C7 . 1.4987(14) ?
  C5 C6 . 1.3787(15) ?
  C7 Cl1 . 1.7874(11) ?
  N1 H1 . 0.921(19) ?
  C2 H2 . 0.9500 ?
  C3 H3 . 0.9500 ?
  C5 H5 . 0.9500 ?
  C6 H6 . 0.9500 ?
  C7 H7A . 0.9900 ?
  C7 H7B . 0.9900 ?