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#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2008104.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_2008104
_journal_name_full  'Acta Crystallographica Section C'
_journal_year  1999
_journal_volume  C55
_publ_section_title
;
The relative configuration of a stereoisomer of 1,2,5,6,9,10-hexachlorodecane
;
loop_
_publ_author_name
  'Frenzen, Gerlinde'
  'Sippel, Heike'
  'Coelhan, Mehmet'
_chemical_formula_sum  'C10 H16 Cl6'
_chemical_formula_weight  348.93
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'C 2/c'
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  10.794(3)
_cell_length_b  5.054(2)
_cell_length_c  27.143(10)
_cell_angle_alpha  90.00
_cell_angle_beta  90.26(5)
_cell_angle_gamma  90.00
_cell_volume  1480.7(9)
_cell_formula_units_Z  4
_cell_measurement_temperature  193(2)
_exptl_crystal_density_diffrn  1.565
_diffrn_ambient_temperature  193(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 0.18706(11) 1.0143(2) 0.04894(5) 0.0326(5) Uani d . 1 . . Cl
  Cl2 -0.10270(11) 0.9922(2) 0.09060(5) 0.0307(5) Uani d . 1 . . Cl
  Cl5 0.14413(10) 0.3041(2) 0.22871(4) 0.0298(5) Uani d . 1 . . Cl
  C1 0.0850(4) 0.7376(9) 0.04343(17) 0.0267(12) Uani d . 1 . . C
  H1A 0.0340 0.7585 0.0132 0.032 Uiso calc R 1 . . H
  H1B 0.1347 0.5743 0.0398 0.032 Uiso calc R 1 . . H
  C2 0.0000(4) 0.7079(9) 0.08737(16) 0.0264(12) Uani d . 1 . . C
  H2 -0.0528 0.5483 0.0814 0.032 Uiso calc R 1 . . H
  C3 0.0652(4) 0.6682(9) 0.13592(16) 0.0263(12) Uani d . 1 . . C
  H3A 0.1133 0.8298 0.1438 0.032 Uiso calc R 1 . . H
  H3B 0.1247 0.5202 0.1326 0.032 Uiso calc R 1 . . H
  C4 -0.0228(4) 0.6083(10) 0.17887(16) 0.0267(12) Uani d . 1 . . C
  H4A -0.0858 0.7502 0.1809 0.032 Uiso calc R 1 . . H
  H4B -0.0666 0.4399 0.1721 0.032 Uiso calc R 1 . . H
  C5 0.0430(4) 0.5875(9) 0.22727(16) 0.0228(11) Uani d . 1 . . C
  H5 0.0970 0.7475 0.2302 0.027 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 0.0295(8) 0.0311(8) 0.0371(8) -0.0052(5) 0.0006(6) 0.0049(5)
  Cl2 0.0273(8) 0.0294(7) 0.0354(8) 0.0053(5) -0.0022(6) 0.0027(5)
  Cl5 0.0271(7) 0.0288(7) 0.0335(7) 0.0077(5) -0.0021(6) -0.0001(5)
  C1 0.030(3) 0.023(2) 0.027(3) 0.000(2) -0.001(2) 0.000(2)
  C2 0.031(3) 0.021(2) 0.028(3) 0.002(2) -0.006(2) 0.000(2)
  C3 0.027(3) 0.030(3) 0.022(2) -0.002(2) -0.001(2) 0.003(2)
  C4 0.023(2) 0.031(3) 0.026(3) 0.003(2) -0.007(2) 0.002(2)
  C5 0.028(3) 0.017(2) 0.023(2) -0.001(2) -0.003(2) 0.0002(19)
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 . 1.786(5) ?
  Cl2 C2 . 1.817(5) ?
  Cl5 C5 . 1.801(4) ?
  C1 C2 . 1.515(7) ?
  C2 C3 . 1.505(5) ?
  C3 C4 . 1.538(7) ?
  C4 C5 . 1.494(5) ?
  C5 C5 2 1.547(9) ?