#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2012853.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_2012853
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2002
_journal_volume  58
_journal_page_first  o480
_journal_page_last  o484
_publ_section_title
;
Four bis(1-chloro-2,2,4,4-tetramethyl-3-oxocyclobutan-1-yl)oligosulfanes
;
loop_
_publ_author_name
  'Linden, Anthony'
  'Majchrzak, Agnieszka'
  'Cavegn, Jovita'
  'Mloston, Grzegorz'
  'Heimgartner, Heinz'
_chemical_formula_moiety  'C16 H24 Cl2 O2 S6'
_chemical_formula_sum  'C16 H24 Cl2 O2 S6'
_chemical_formula_weight  511.63
_chemical_melting_point  .402E-305
_symmetry_cell_setting  tetragonal
_symmetry_space_group_name_H-M  'P 41 21 2'
_symmetry_space_group_name_Hall  'P 4abw 2nw'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, -y, z+1/2'
  '-y+1/2, x+1/2, z+1/4'
  'y+1/2, -x+1/2, z+3/4'
  'y, x, -z'
  '-y, -x, -z+1/2'
  '-x+1/2, y+1/2, -z+1/4'
  'x+1/2, -y+1/2, -z+3/4'
_cell_length_a  7.14750(10)
_cell_length_b  7.14750(10)
_cell_length_c  46.3268(8)
_cell_angle_alpha  90
_cell_angle_beta  90
_cell_angle_gamma  90
_cell_volume  2366.69(6)
_cell_formula_units_Z  4
_cell_measurement_temperature  160.0(10)
_exptl_crystal_density_diffrn  1.436
_diffrn_ambient_temperature  160.0(10)
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 0.44896(12) 0.66274(11) 0.030910(17) 0.0413(2) Uani d . 1 . . Cl
  S1 0.41877(11) 1.01411(11) 0.062849(17) 0.0328(2) Uani d . 1 . . S
  S2 0.47779(11) 1.12866(11) 0.023553(18) 0.0384(2) Uani d . 1 . . S
  S3 0.25816(12) 1.05754(13) -0.002948(19) 0.0432(3) Uani d . 1 . . S
  O1 0.8364(3) 0.6700(3) 0.11353(5) 0.0534(7) Uani d . 1 . . O
  C1 0.5362(4) 0.7885(4) 0.06131(6) 0.0282(7) Uani d . 1 . . C
  C2 0.7575(4) 0.7902(5) 0.06458(7) 0.0363(8) Uani d . 1 . . C
  C3 0.7287(5) 0.7058(4) 0.09431(7) 0.0380(8) Uani d . 1 . . C
  C4 0.5166(4) 0.6817(4) 0.09138(6) 0.0331(8) Uani d . 1 . . C
  C5 0.8504(5) 0.9815(5) 0.06595(7) 0.0553(11) Uani d . 1 . . C
  H51 0.7917 1.0562 0.0812 0.083 Uiso calc R 1 . . H
  H52 0.8354 1.0452 0.0474 0.083 Uiso calc R 1 . . H
  H53 0.9839 0.9662 0.0702 0.083 Uiso calc R 1 . . H
  C6 0.8623(5) 0.6584(6) 0.04433(8) 0.0722(14) Uani d . 1 . . C
  H61 0.9935 0.6498 0.0504 0.108 Uiso calc R 1 . . H
  H62 0.8558 0.7067 0.0246 0.108 Uiso calc R 1 . . H
  H63 0.8050 0.5339 0.0451 0.108 Uiso calc R 1 . . H
  C7 0.4018(5) 0.7746(5) 0.11490(7) 0.0471(9) Uani d . 1 . . C
  H71 0.2698 0.7769 0.1092 0.071 Uiso calc R 1 . . H
  H72 0.4462 0.9029 0.1178 0.071 Uiso calc R 1 . . H
  H73 0.4151 0.7039 0.1329 0.071 Uiso calc R 1 . . H
  C8 0.4656(5) 0.4755(4) 0.08875(7) 0.0501(10) Uani d . 1 . . C
  H81 0.4841 0.4136 0.1074 0.075 Uiso calc R 1 . . H
  H82 0.5456 0.4163 0.0742 0.075 Uiso calc R 1 . . H
  H83 0.3343 0.4639 0.0829 0.075 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 0.0553(6) 0.0305(5) 0.0381(5) 0.0022(4) -0.0099(4) -0.0089(4)
  S1 0.0366(5) 0.0270(4) 0.0348(4) 0.0036(4) -0.0006(4) -0.0023(4)
  S2 0.0416(5) 0.0326(5) 0.0408(5) -0.0020(4) -0.0060(4) 0.0063(4)
  S3 0.0484(6) 0.0391(5) 0.0421(5) 0.0084(4) -0.0122(4) -0.0026(4)
  O1 0.0576(17) 0.0516(16) 0.0509(15) 0.0030(13) -0.0228(13) 0.0064(13)
  C1 0.0337(19) 0.0221(16) 0.0289(16) 0.0002(14) -0.0008(15) -0.0040(13)
  C2 0.0263(19) 0.043(2) 0.0393(19) 0.0077(16) -0.0002(16) -0.0013(17)
  C3 0.044(2) 0.0243(19) 0.045(2) 0.0043(16) -0.0057(18) -0.0081(16)
  C4 0.037(2) 0.0294(18) 0.0326(18) 0.0004(16) -0.0012(15) -0.0008(14)
  C5 0.033(2) 0.076(3) 0.057(2) -0.010(2) -0.0059(18) 0.020(2)
  C6 0.046(2) 0.113(4) 0.057(3) 0.039(3) 0.003(2) -0.023(3)
  C7 0.053(2) 0.051(2) 0.037(2) 0.0050(19) 0.0081(18) 0.0031(18)
  C8 0.070(3) 0.0317(19) 0.049(2) -0.0071(19) -0.005(2) 0.0101(17)
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 . 1.783(3) yes
  S1 C1 . 1.819(3) yes
  S1 S2 . 2.0402(11) yes
  S2 S3 . 2.0567(12) yes
  S3 S3 5_465 2.0461(18) yes
  O1 C3 . 1.205(4) ?
  C1 C2 . 1.589(4) yes
  C1 C4 . 1.595(4) yes
  C2 C3 . 1.518(4) ?
  C2 C5 . 1.521(4) ?
  C2 C6 . 1.526(4) ?
  C3 C4 . 1.531(4) ?
  C4 C7 . 1.517(4) ?
  C4 C8 . 1.523(4) ?
  C5 H51 . 0.9800 ?
  C5 H52 . 0.9800 ?
  C5 H53 . 0.9800 ?
  C6 H61 . 0.9800 ?
  C6 H62 . 0.9800 ?
  C6 H63 . 0.9800 ?
  C7 H71 . 0.9800 ?
  C7 H72 . 0.9800 ?
  C7 H73 . 0.9800 ?
  C8 H81 . 0.9800 ?
  C8 H82 . 0.9800 ?
  C8 H83 . 0.9800 ?