#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2013327.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_2013327
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2003
_journal_volume  59
_journal_page_first  o268
_journal_page_last  o270
_publ_section_title
;
meso-Bis(phenylsulfinyl)methane
;
loop_
_publ_author_name
  'S. Kannan'
  'Anwar Usman'
  'Hoong-Kun Fun'
_chemical_formula_moiety  'C13 H12 O2 S2'
_chemical_formula_sum  'C13 H12 O2 S2'
_chemical_formula_iupac  'C13 H12 O2 S2'
_chemical_formula_weight  264.35
_symmetry_cell_setting  Triclinic
_symmetry_space_group_name_H-M  'P -1'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, -y, -z'
_cell_length_a  8.2540(9)
_cell_length_b  8.9037(10)
_cell_length_c  9.0690(10)
_cell_angle_alpha  106.875(2)
_cell_angle_beta  98.782(2)
_cell_angle_gamma  90.897(2)
_cell_volume  629.05(12)
_cell_formula_units_Z  2
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.396
_diffrn_ambient_temperature  293(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
  S1 0.32060(5) 0.25191(5) 0.53573(5) 0.03953(13) Uani d . 1 . . S
  S2 0.21846(6) 0.06588(6) 0.19403(5) 0.04685(15) Uani d . 1 . . S
  O1 0.45788(16) 0.22187(18) 0.64959(16) 0.0542(4) Uani d . 1 . . O
  O2 0.09191(17) 0.1827(2) 0.18870(18) 0.0674(5) Uani d . 1 . . O
  C1 -0.0022(2) 0.3166(2) 0.5502(2) 0.0463(4) Uani d . 1 . . C
  C2 -0.1382(3) 0.3440(3) 0.6242(3) 0.0532(5) Uani d . 1 . . C
  C3 -0.1301(3) 0.3338(2) 0.7744(3) 0.0513(5) Uani d . 1 . . C
  C4 0.0134(3) 0.2966(2) 0.8517(2) 0.0490(5) Uani d . 1 . . C
  C5 0.1508(2) 0.2686(2) 0.7791(2) 0.0426(4) Uani d . 1 . . C
  C6 0.1411(2) 0.27821(19) 0.62845(19) 0.0366(4) Uani d . 1 . . C
  C7 0.2568(3) 0.0588(2) 0.3935(2) 0.0425(4) Uani d . 1 . . C
  C8 0.4110(2) 0.1612(2) 0.19247(19) 0.0377(4) Uani d . 1 . . C
  C9 0.5529(2) 0.0802(2) 0.1993(2) 0.0465(4) Uani d . 1 . . C
  C10 0.6983(3) 0.1509(3) 0.1879(2) 0.0553(5) Uani d . 1 . . C
  C11 0.7021(3) 0.2980(3) 0.1678(3) 0.0584(6) Uani d . 1 . . C
  C12 0.5603(3) 0.3767(3) 0.1595(3) 0.0590(6) Uani d . 1 . . C
  C13 0.4129(3) 0.3084(2) 0.1715(2) 0.0474(4) Uani d . 1 . . C
  H5 0.248(3) 0.246(2) 0.831(2) 0.048(5) Uiso d . 1 . . H
  H7B 0.343(3) -0.003(3) 0.406(3) 0.061(7) Uiso d . 1 . . H
  H2 -0.235(3) 0.367(3) 0.570(3) 0.071(7) Uiso d . 1 . . H
  H10 0.797(3) 0.098(3) 0.190(3) 0.068(7) Uiso d . 1 . . H
  H13 0.316(3) 0.355(3) 0.170(3) 0.060(6) Uiso d . 1 . . H
  H9 0.547(3) -0.022(3) 0.213(3) 0.058(6) Uiso d . 1 . . H
  H11 0.793(3) 0.341(3) 0.161(3) 0.071(7) Uiso d . 1 . . H
  H1 -0.006(3) 0.325(3) 0.448(3) 0.058(6) Uiso d . 1 . . H
  H3 -0.225(3) 0.352(3) 0.829(3) 0.067(7) Uiso d . 1 . . H
  H7A 0.161(3) 0.013(2) 0.413(2) 0.051(6) Uiso d . 1 . . H
  H4 0.020(3) 0.290(3) 0.952(3) 0.057(6) Uiso d . 1 . . H
  H12 0.560(3) 0.473(3) 0.139(3) 0.068(7) 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
  S1 0.0367(2) 0.0426(2) 0.0412(2) 0.00252(17) 0.01047(18) 0.01328(18)
  S2 0.0339(2) 0.0648(3) 0.0394(2) -0.0039(2) 0.00764(18) 0.0112(2)
  O1 0.0354(7) 0.0688(9) 0.0548(8) 0.0069(6) 0.0015(6) 0.0154(7)
  O2 0.0326(7) 0.1150(14) 0.0685(10) 0.0178(8) 0.0108(7) 0.0468(10)
  C1 0.0454(10) 0.0532(11) 0.0438(10) 0.0115(8) 0.0086(8) 0.0186(9)
  C2 0.0421(11) 0.0571(12) 0.0625(13) 0.0143(9) 0.0103(9) 0.0194(10)
  C3 0.0484(12) 0.0485(11) 0.0586(12) 0.0074(9) 0.0227(10) 0.0111(9)
  C4 0.0574(12) 0.0512(11) 0.0411(10) 0.0050(9) 0.0176(9) 0.0127(9)
  C5 0.0431(10) 0.0469(10) 0.0398(9) 0.0063(8) 0.0070(8) 0.0158(8)
  C6 0.0375(9) 0.0358(8) 0.0370(9) 0.0034(7) 0.0088(7) 0.0103(7)
  C7 0.0449(11) 0.0419(9) 0.0427(10) 0.0030(8) 0.0142(8) 0.0118(8)
  C8 0.0314(8) 0.0487(10) 0.0317(8) 0.0024(7) 0.0077(6) 0.0086(7)
  C9 0.0394(10) 0.0524(11) 0.0489(11) 0.0090(8) 0.0120(8) 0.0141(9)
  C10 0.0353(10) 0.0758(15) 0.0519(12) 0.0069(10) 0.0126(8) 0.0116(10)
  C11 0.0439(12) 0.0788(16) 0.0496(12) -0.0139(11) 0.0131(9) 0.0124(11)
  C12 0.0686(15) 0.0549(13) 0.0537(12) -0.0101(11) 0.0091(10) 0.0177(10)
  C13 0.0447(11) 0.0516(11) 0.0457(10) 0.0079(9) 0.0078(8) 0.0137(9)
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
  S1 O1 . 1.495(2) yes
  S1 C6 . 1.798(2) yes
  S1 C7 . 1.837(2) yes
  S2 O2 . 1.491(2) yes
  S2 C8 . 1.794(2) yes
  S2 C7 . 1.808(2) yes
  C1 C2 . 1.383(3) ?
  C1 C6 . 1.385(3) ?
  C1 H1 . 0.94(2) ?
  C2 C3 . 1.383(3) ?
  C2 H2 . 0.93(2) ?
  C3 C4 . 1.378(3) ?
  C3 H3 . 0.98(2) ?
  C4 C5 . 1.386(3) ?
  C4 H4 . 0.92(2) ?
  C5 C6 . 1.384(2) ?
  C5 H5 . 0.92(2) ?
  C7 H7B . 0.92(2) ?
  C7 H7A . 0.95(2) ?
  C8 C13 . 1.378(3) ?
  C8 C9 . 1.388(2) ?
  C9 C10 . 1.378(3) ?
  C9 H9 . 0.95(2) ?
  C10 C11 . 1.375(3) ?
  C10 H10 . 0.95(2) ?
  C11 C12 . 1.377(3) ?
  C11 H11 . 0.85(3) ?
  C12 C13 . 1.385(3) ?
  C12 H12 . 0.93(2) ?
  C13 H13 . 0.91(2) ?