#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2008373.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_2008373
_journal_name_full  'Acta Crystallographica'
_journal_year  1999
_journal_volume  C55
_journal_page_first  590
_journal_page_last  592
_publ_section_title
;
1,3,4,6-Tetrathiapentalene-2,5-dione
;
loop_
_publ_author_name
  'Harald M\"uller'
  'Marie-Th\'er\`ese Averbuch'
_chemical_formula_moiety  'C4 O2 S4 '
_chemical_formula_sum  'C4 O2 S4 '
_chemical_formula_weight  208.30
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'P 21/c'
loop_
_symmetry_equiv_pos_as_xyz
  '+x,  +y,  +z'
  '-x,1/2+y,1/2-z'
  '-x,  -y,  -z'
  '+x,1/2-y,1/2+z'
_cell_length_a  3.9321(8)
_cell_length_b  10.886(2)
_cell_length_c  8.3000(9)
_cell_angle_alpha  90.00
_cell_angle_beta  103.600(10)
_cell_angle_gamma  90.00
_cell_volume  345.32(9)
_cell_formula_units_Z  2
_cell_measurement_temperature  293
_exptl_crystal_density_diffrn  2.007
_diffrn_ambient_temperature  293
_refine_ls_R_factor_obs  0.0295
_refine_ls_wR_factor_obs  0.0448
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_calc_attached_atom
_atom_site_refinement_flags
_atom_site_occupancy
  S1 0.31860(10)
  -0.17922(3) 0.91892(4) 0.03759(8) Uani d ? . 1.000
  S2 0.20640(10)
  0.07052(3) 0.76954(4) 0.03828(8) Uani d ? . 1.000
  O1 -0.1105(4) -0.12970(10)
  0.6310(2) 0.0563(3) Uani d ? . 1.000
  C1 0.5273(3) -0.05640(10)
  1.0334(2) 0.0304(3) Uani d ? . 1.000
  C2 0.0954(4) -0.08780(10)
  0.7492(2) 0.0368(3) Uani d ? . 1.000
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
  S1 0.0426(2) 0.02590(10)
  0.0394(2) -0.00390(10)
  0.00000(10)
  -0.00330(10)
  S2 0.0440(2) 0.0341(2) 0.03050(10)
  0.00180(10)
  -0.00380(10)
  0.00360(10)
  O1 0.0624(7) 0.0518(7) 0.0424(6) -0.0046(6) -0.0120(5) -0.0138(5)
  C1 0.0313(5) 0.0270(5) 0.0295(5) -0.0023(4) 0.0003(4) -0.0002(4)
  C2 0.0376(6) 0.0371(6) 0.0322(5) 0.0001(5) 0.0012(5) -0.0067(5)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  S1 C1 . . 1.7310(10)
  yes
  S1 C2 . . 1.779(2) yes
  S2 C1 . 3_657 1.7300(10)
  yes
  S2 C2 . . 1.776(2) yes
  O1 C2 . . 1.205(2) yes
  C1 C1 . 3_657 1.343(2) yes