#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2008191.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_2008191
_journal_name_full  'Acta Crystallographica'
_journal_year  1999
_journal_volume  C55
_publ_section_title
;
(E)-1,2-Bis(2-chlorocyclopentenyl)ethene
;
loop_
_publ_author_name
  'Susmita Gupta'
  'Jayanta Kumar Ray'
  'Kandasamy Chinnakali'
  'Hoong-Kun Fun'
_chemical_formula_sum  'C12 H14 Cl2'
_chemical_formula_weight  229.13
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'P 21/n'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x-1/2, -y-1/2, z-1/2'
_cell_length_a  4.1458(2)
_cell_length_b  12.5203(4)
_cell_length_c  11.1023(4)
_cell_angle_alpha  90.00
_cell_angle_beta  100.060(2)
_cell_angle_gamma  90.00
_cell_volume  567.42(4)
_cell_formula_units_Z  2
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.341
_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
  Cl1 -0.0110(2) 0.70282(5) 0.90357(7) 0.0591(3) Uani d . 1 . . Cl
  C1 0.0811(7) 0.81439(19) 0.8250(2) 0.0418(6) Uani d . 1 . . C
  C2 0.0760(6) 0.91496(19) 0.8660(2) 0.0406(6) Uani d . 1 . . C
  C3 0.1747(8) 0.9899(2) 0.7728(3) 0.0469(7) Uani d . 1 . . C
  C4 0.2103(11) 0.9188(2) 0.6623(3) 0.0582(8) Uani d . 1 . . C
  C5 0.1763(9) 0.8027(2) 0.7013(3) 0.0502(7) Uani d . 1 . . C
  C6 -0.0037(7) 0.94925(19) 0.9812(2) 0.0423(6) Uani d . 1 . . C
  H3A 0.013(8) 1.034(3) 0.746(3) 0.067(11) Uiso d . 1 . . H
  H3B 0.372(7) 1.025(2) 0.807(3) 0.045(8) Uiso d . 1 . . H
  H4A 0.045(9) 0.938(3) 0.594(4) 0.093(14) Uiso d . 1 . . H
  H4B 0.415(11) 0.931(4) 0.643(4) 0.108(14) Uiso d . 1 . . H
  H5A 0.002(7) 0.767(3) 0.648(3) 0.054(8) Uiso d . 1 . . H
  H5B 0.371(8) 0.757(3) 0.702(3) 0.069(9) Uiso d . 1 . . H
  H6 -0.070(7) 0.902(2) 1.031(3) 0.047(7) Uiso d . 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 0.0953(7) 0.0284(4) 0.0554(5) -0.0047(3) 0.0184(4) 0.0018(2)
  C1 0.0571(15) 0.0294(11) 0.0389(13) 0.0028(10) 0.0090(11) -0.0010(9)
  C2 0.0512(14) 0.0276(11) 0.0435(13) 0.0036(10) 0.0101(11) -0.0016(10)
  C3 0.0626(19) 0.0335(13) 0.0468(15) 0.0029(12) 0.0154(13) 0.0010(11)
  C4 0.088(2) 0.0455(16) 0.0463(16) 0.0006(15) 0.0277(16) 0.0001(12)
  C5 0.0692(18) 0.0397(14) 0.0430(15) 0.0068(13) 0.0140(13) -0.0038(11)
  C6 0.0593(15) 0.0291(12) 0.0402(14) 0.0007(11) 0.0136(12) 0.0014(10)
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 C1 . 1.725(3) yes
  C1 C2 . 1.340(3) yes
  C1 C5 . 1.501(4) yes
  C2 C6 . 1.441(4) yes
  C2 C3 . 1.506(4) yes
  C3 C4 . 1.543(4) yes
  C3 H3A . 0.88(4) ?
  C3 H3B . 0.95(3) ?
  C4 C5 . 1.531(4) yes
  C4 H4A . 0.96(4) ?
  C4 H4B . 0.92(5) ?
  C5 H5A . 0.96(3) ?
  C5 H5B . 0.99(4) ?
  C6 C6 3_577 1.336(5) yes
  C6 H6 . 0.88(3) ?