#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2008837.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_2008837
_journal_name_full  'Acta Crystallographica'
_journal_year  1999
_journal_volume  C55
_publ_section_title
;
dl-2,4-Bis(phenylthio)pentan-3-one and
dl-2,4-bis(2,6-dimethylphenylthio)pentan-3-one at 173 K
;
loop_
_publ_author_name
  'Crundwell, Guy'
  'Kessler, Jacqueline'
  'Kaller, Matt'
  'McCoy, Mike'
  'Bayne, Christopher'
  'Hardinger, Steven A.'
  'Kantardjieff, Katherine'
_chemical_formula_moiety  'C17 H18 O S2'
_chemical_formula_sum  'C17 H18 O S2'
_chemical_formula_weight  302.43
_chemical_melting_point  118.5
_symmetry_cell_setting  orthorhombic
_symmetry_space_group_name_H-M  'I b a 2'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, -y, z'
  'x+1/2, -y+1/2, z'
  '-x+1/2, y+1/2, z'
  'x+1/2, y+1/2, z+1/2'
  '-x+1/2, -y+1/2, z+1/2'
  'x, -y, z+1/2'
  '-x, y, z+1/2'
_cell_length_a  19.1266(19)
_cell_length_b  8.2451(8)
_cell_length_c  10.0462(10)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  1584.3(3)
_cell_formula_units_Z  4
_cell_measurement_temperature  173(2)
_exptl_crystal_density_diffrn  1.268
_diffrn_ambient_temperature  173(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
  S1 -0.09669(6) -0.17222(15) -0.33918(14) 0.0388(4) Uani d . 1
  O1 0.0000 0.0000 -0.5901(6) 0.0352(10) Uani d S 1
  C1 0.0000 0.0000 -0.4689(7) 0.0265(14) Uani d S 1
  C2 -0.1215(3) 0.1273(6) -0.4668(6) 0.0419(13) Uani d . 1
  H2A -0.1048 0.2384 -0.4803 0.063 Uiso calc R 1
  H2B -0.1649 0.1294 -0.4150 0.063 Uiso calc R 1
  H2C -0.1303 0.0764 -0.5533 0.063 Uiso calc R 1
  C3 -0.0657(2) 0.0293(6) -0.3909(4) 0.0285(11) Uani d . 1
  H3A -0.0530 0.0913 -0.3089 0.034 Uiso calc R 1
  C4 -0.1247(3) -0.2607(6) -0.4923(5) 0.0346(13) Uani d . 1
  C5 -0.1918(3) -0.2495(7) -0.5337(5) 0.0434(14) Uani d . 1
  H5A -0.2240 -0.1883 -0.4822 0.052 Uiso calc R 1
  C6 -0.2152(3) -0.3253(7) -0.6498(5) 0.0485(14) Uani d . 1
  H6A -0.2621 -0.3135 -0.6792 0.058 Uiso calc R 1
  C7 -0.1677(3) -0.4181(7) -0.7207(5) 0.0485(15) Uani d . 1
  H7A -0.1825 -0.4738 -0.7985 0.058 Uiso calc R 1
  C8 -0.1003(3) -0.4304(7) -0.6799(6) 0.0517(16) Uani d . 1
  H8A -0.0684 -0.4936 -0.7304 0.062 Uiso calc R 1
  C9 -0.0774(3) -0.3535(6) -0.5674(5) 0.0441(14) Uani d . 1
  H9A -0.0300 -0.3628 -0.5403 0.053 Uiso calc R 1
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 0.0427(5) 0.0373(5) 0.0257(4) -0.0093(4) 0.0013(6) 0.0049(6)
  O1 0.0443(18) 0.0325(18) 0.0188(17) -0.007(2) 0.000 0.000
  C1 0.038(3) 0.014(2) 0.022(3) -0.004(2) 0.000 0.000
  C2 0.043(2) 0.038(2) 0.032(2) 0.0088(18) -0.0024(18) -0.002(2)
  C3 0.0334(19) 0.0243(19) 0.0211(17) -0.0045(15) 0.0002(15) -0.0019(15)
  C4 0.040(2) 0.028(2) 0.032(2) -0.0124(18) -0.0008(17) 0.0052(17)
  C5 0.038(2) 0.050(3) 0.039(2) -0.007(2) 0.003(2) -0.001(2)
  C6 0.037(2) 0.054(3) 0.044(2) -0.015(2) -0.0052(19) 0.004(2)
  C7 0.061(3) 0.035(2) 0.041(3) -0.013(2) -0.007(2) -0.006(2)
  C8 0.054(3) 0.030(3) 0.062(3) 0.000(2) -0.003(2) -0.015(2)
  C9 0.038(2) 0.028(2) 0.057(3) 0.0009(17) -0.0046(19) -0.006(2)
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 C4 . 1.785(5) no
  S1 C3 . 1.839(5) no
  O1 C1 . 1.217(8) no
  C1 C3 2 1.501(6) no
  C1 C3 . 1.501(6) no
  C2 C3 . 1.540(7) no
  C2 H2A . 0.9800 no
  C2 H2B . 0.9800 no
  C2 H2C . 0.9800 no
  C3 H3A . 1.0000 no
  C4 C5 . 1.353(7) no
  C4 C9 . 1.403(7) no
  C5 C6 . 1.396(7) no
  C5 H5A . 0.9500 no
  C6 C7 . 1.384(7) no
  C6 H6A . 0.9500 no
  C7 C8 . 1.357(7) no
  C7 H7A . 0.9500 no
  C8 C9 . 1.368(7) no
  C8 H8A . 0.9500 no
  C9 H9A . 0.9500 no