#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2013010.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_2013010
_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)
;
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_[local]_cod_cif_authors_sg_H-M  'C 2/c'
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
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y, -z+1/2'
  'x+1/2, y+1/2, z'
  '-x+1/2, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x, -y, z-1/2'
  '-x+1/2, -y+1/2, -z'
  'x+1/2, -y+1/2, z-1/2'
_cell_length_a  23.037(4)
_cell_length_b  4.3310(8)
_cell_length_c  14.855(3)
_cell_angle_alpha  90
_cell_angle_beta  104.441(12)
_cell_angle_gamma  90
_cell_volume  1435.3(5)
_cell_formula_units_Z  8
_cell_measurement_temperature  133(2)
_exptl_crystal_density_diffrn  1.518
_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 0.23991(3) 0.21847(14) 0.63712(3) 0.02789(17) Uani d . 1 . . Cl
  Cl2 -0.05793(3) 0.40869(12) 0.33846(3) 0.02246(16) Uani d . 1 . . Cl
  N1 0.05678(9) 0.0692(4) 0.40334(12) 0.0211(4) Uani d . 1 . . N
  H1 0.0261(14) 0.166(7) 0.3818(19) 0.031(8) Uiso d . 1 . . H
  C2 0.08531(11) 0.1126(5) 0.49168(14) 0.0215(4) Uani d . 1 . . C
  H2 0.0682 0.2411 0.5301 0.026 Uiso calc R 1 . . H
  C3 0.13930(10) -0.0273(5) 0.52752(12) 0.0189(4) Uani d . 1 . . C
  C4 0.16232(10) -0.2140(5) 0.46944(13) 0.0215(4) Uani d . 1 . . C
  H4 0.1997 -0.3148 0.4925 0.026 Uiso calc R 1 . . H
  C5 0.13112(11) -0.2546(5) 0.37808(14) 0.0231(5) Uani d . 1 . . C
  H5 0.1468 -0.3834 0.3381 0.028 Uiso calc R 1 . . H
  C6 0.07780(11) -0.1089(5) 0.34585(13) 0.0221(4) Uani d . 1 . . C
  H6 0.0558 -0.1339 0.2831 0.027 Uiso calc R 1 . . H
  C7 0.17049(11) 0.0168(6) 0.62706(13) 0.0239(5) Uani d . 1 . . C
  H7A 0.1785 -0.1866 0.6580 0.029 Uiso calc R 1 . . H
  H7B 0.1446 0.1364 0.6584 0.029 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 0.0258(3) 0.0329(3) 0.0224(2) -0.0011(2) 0.0011(2) -0.0024(2)
  Cl2 0.0253(3) 0.0253(3) 0.0176(2) 0.0062(2) 0.00681(18) 0.00161(18)
  N1 0.0201(10) 0.0224(9) 0.0200(7) 0.0036(8) 0.0034(7) 0.0013(7)
  C2 0.0246(12) 0.0205(10) 0.0214(9) 0.0009(9) 0.0096(8) -0.0008(8)
  C3 0.0210(11) 0.0217(10) 0.0144(7) -0.0009(8) 0.0052(7) 0.0017(7)
  C4 0.0214(11) 0.0249(11) 0.0186(8) 0.0028(9) 0.0054(8) 0.0017(8)
  C5 0.0248(12) 0.0275(12) 0.0181(8) 0.0019(9) 0.0072(8) -0.0037(8)
  C6 0.0248(12) 0.0252(11) 0.0155(8) -0.0007(9) 0.0037(8) -0.0009(8)
  C7 0.0249(12) 0.0306(11) 0.0161(8) -0.0006(10) 0.0048(8) -0.0007(8)
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 . 1.795(2) ?
  N1 C2 . 1.326(3) y
  N1 C6 . 1.328(3) y
  C2 C3 . 1.366(3) ?
  C3 C4 . 1.381(3) ?
  C3 C7 . 1.486(3) ?
  C4 C5 . 1.379(3) ?
  C5 C6 . 1.358(3) ?
  N1 H1 . 0.81(3) ?
  C2 H2 . 0.9500 ?
  C4 H4 . 0.9500 ?
  C5 H5 . 0.9500 ?
  C6 H6 . 0.9500 ?
  C7 H7A . 0.9900 ?
  C7 H7B . 0.9900 ?
_cod_database_code 2013010