#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2011238.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_2011238
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2000
_journal_volume  56
_publ_section_title
;
Tetrakis(3,4-ethylenedioxy-2-thienyl)silane carbon tetrachloride solvate
;
loop_
_publ_author_name
  'Han, Bong-Hwan'
  'Choi, Moon-Gun'
_chemical_formula_moiety  'C24 H20 O8 S4 Si, C Cl4'
_chemical_formula_sum  'C25 H20 Cl4 O8 S4 Si'
_chemical_formula_weight  746.54
_symmetry_cell_setting  tetragonal
_symmetry_space_group_name_H-M  'I -4'
_symmetry_space_group_name_Hall  'I -4'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, -y, z'
  'y, -x, -z'
  '-y, x, -z'
  'x+1/2, y+1/2, z+1/2'
  '-x+1/2, -y+1/2, z+1/2'
  'y+1/2, -x+1/2, -z+1/2'
  '-y+1/2, x+1/2, -z+1/2'
_cell_length_a  13.1846(6)
_cell_length_b  13.1846(6)
_cell_length_c  8.8493(6)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  1538.31(14)
_cell_formula_units_Z  2
_cell_measurement_temperature  193(2)
_exptl_crystal_density_diffrn  1.612
_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
  Si 1/2 1 -1/4  .0196(2) Uani d S 1 . . Si
  S 0.58643(4)  .78829(4) -0.15379(6)  .02697(15) Uani d . 1 . . S
  Cl 0.89071(7) 1.00101(6) 0.88706(10)  .0604(3) Uani d . 1 . . Cl
  O1 0.36088(13)  .92404(13) 0.03840(19)  .0296(4) Uani d . 1 . . O
  O2 0.40498(14)  .72941(12) 0.1798(2)  .0318(4) Uani d . 1 . . O
  C1 1 1 1  .0369(11) Uani d S 1 . . C
  C2 0.49965(16)  .88572(15) -0.1291(2)  .0225(4) Uani d . 1 . . C
  C3 0.43722(16)  .86174(16) -0.0114(3)  .0217(4) Uani d . 1 . . C
  C4 0.45871(17)  .76650(17) 0.0579(3)  .0246(5) Uani d . 1 . . C
  C5 0.53702(18)  .71714(18) -0.0083(3)  .0281(5) Uani d . 1 . . C
  C6 0.29017(18)  .8699(2) 0.1328(3)  .0310(5) Uani d . 1 . . C
  C7 0.3458(2)  .80865(19) 0.2506(3)  .0325(5) Uani d . 1 . . C
  H5 0.569(2)  .657(3) 0.010(4)  .044(9) Uiso d . 1 . . H
  H6A 0.252(2)  .827(2) 0.066(4)  .037(8) Uiso d . 1 . . H
  H6B 0.251(2)  .925(2) 0.181(3)  .025(6) Uiso d . 1 . . H
  H7A 0.300(2)  .775(2) 0.312(3)  .033(7) Uiso d . 1 . . H
  H7B 0.392(2)  .843(2) 0.315(3)  .039(8) 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
  Si  .0203(3)  .0203(3)  .0182(6) 0 0 0
  S  .0295(3)  .0255(3)  .0259(3)  .0068(2)  .0034(2)  -.0005(2)
  Cl  .0668(5)  .0497(4)  .0648(6)  .0069(4)  -.0336(4)  -.0064(4)
  O1  .0294(9)  .0293(8)  .0303(9)  .0059(7)  .0084(7)  .0037(7)
  O2  .0384(9)  .0282(8)  .0288(9)  -.0017(7)  .0059(7)  .0068(7)
  C1  .0383(17)  .0383(17)  .034(3) 0 0 0
  C2  .0246(11)  .0196(10)  .0234(12)  .0027(8)  -.0002(9)  .0002(9)
  C3  .0222(10)  .0221(10)  .0210(11)  -.0009(8)  -.0007(8)  -.0018(8)
  C4  .0285(12)  .0239(11)  .0215(11)  -.0027(9)  -.0025(9)  -.0003(9)
  C5  .0361(13)  .0208(11)  .0273(12)  .0033(9)  -.0020(10)  .0028(9)
  C6  .0286(11)  .0384(13)  .0261(13)  -.0028(10)  .0032(11)  -.0034(10)
  C7  .0382(13)  .0335(12)  .0258(12)  -.0047(10)  .0071(11)  .0001(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
  Si C2 . 1.848(2) yes
  S C2 . 1.734(2) yes
  S C5 . 1.721(3) yes
  C2 C3 . 1.364(3) yes
  C3 C4 . 1.426(3) yes
  C4 C5 . 1.354(3) yes
  C6 C7 . 1.509(4) yes
  O1 C3 . 1.372(3) yes
  O1 C6 . 1.441(3) yes
  O2 C4 . 1.380(3) yes
  O2 C7 . 1.447(3) yes
  Si C2 7_464 1.848(2) ?
  Si C2 2_675 1.848(2) ?
  Si C2 8_654 1.848(2) ?
  Cl C1 . 1.7537(8) ?
  C1 Cl 4_757 1.7537(8) ?
  C1 Cl 2_775 1.7537(8) ?
  C1 Cl 3_577 1.7537(8) ?