#------------------------------------------------------------------------------
#$Date: 2008-01-26 14:05:32 +0100 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2006514.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_2006514
_journal_name_full   'Acta Crystallographica'
_journal_year   1997
_journal_volume   C53
_journal_page_first   1335
_journal_page_last   1337
_publ_section_title
;
1,1,1,4,4,4-Hexachloro-1,4-disilabutane
;
loop_
_publ_author_name
  'Mitzel, Norbert W.'
  'Riede, J\"urgen'
  'Schmidbaur, Hubert'
_chemical_name_common   'Bis(trichlorosilyl)ethane'
_chemical_formula_sum   'C2 H4 Cl6 Si2'
_chemical_formula_structural   'Cl3Si-CH2-CH2-SiCl3'
_chemical_formula_weight   296.93
_chemical_melting_point   24
_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   6.2310(10)
_cell_length_b   9.4470(10)
_cell_length_c   9.3940(10)
_cell_angle_alpha   90.00
_cell_angle_beta   92.320(10)
_cell_angle_gamma   90.00
_cell_volume   552.52(12)
_cell_formula_units_Z   2
_cell_measurement_temperature   205(2)
_exptl_crystal_density_diffrn   1.785
_diffrn_ambient_temperature   293(2)
_refine_ls_R_factor_obs  .0190
_refine_ls_wR_factor_obs  .0500
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
  Si1  .13535(6)  .84311(4)  .34415(4)  .02462(12) Uani d . 1 . Si
  C1  .1158(2)  .9797(2)  .4837(2)  .0318(3) Uani d . 1 . C
  Cl1  -.00340(7)  .65955(4)  .40238(5)  .04163(14) Uani d . 1 . Cl
  Cl2  .44841(6)  .80479(5)  .30693(5)  .04061(14) Uani d . 1 . Cl
  Cl3  -.01416(7)  .90569(5)  .15966(4)  .04180(14) Uani d . 1 . Cl
  H1  .202(4)   1.057(3)  .456(2)  .057(6) Uiso d . 1 . H
  H2  .193(3)  .946(2)  .568(2)  .043(5) 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
  Si1  .0283(2)  .0229(2)  .0226(2)  .00045(14)  .00101(14)  -.00108(14)
  C1  .0312(8)  .0327(8)  .0312(7)  .0003(6)  -.0015(6)  -.0084(6)
  Cl1  .0462(2)  .0280(2)  .0511(2)  -.0057(2)  .0059(2)  .0076(2)
  Cl2  .0303(2)  .0453(2)  .0467(2)  .0030(2)  .0070(2)  -.0037(2)
  Cl3  .0497(2)  .0478(3)  .0273(2)  .0026(2)  -.0065(2)  .00629(15)
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
  Si1 C1 . 1.8469(15) y
  C1 C1 3_576 1.536(3) y
  Si1 Cl1 . 2.0229(6) y
  Si1 Cl2 . 2.0283(6) y
  Si1 Cl3 . 2.0225(6) y
  C1 H1 .  .95(2) n
  C1 H2 .  .96(2) n