#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2200480.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_2200480
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2001
_journal_volume  57
_journal_page_first  o842
_journal_page_last  o843
_publ_section_title
;
4,4'-Bis(5-carbomethoxy-2-thienyl)phenyl sulfide
;
loop_
_publ_author_name
  'Anwar Usman'
  'Ibrahim Abdul Razak'
  'Suchada Chantrapromma'
  'Hoong-Kun Fun'
  'Dipanjan Pan'
  'Jayanta Kumar Ray'
_chemical_formula_moiety  'C24 H18 O4 S3'
_chemical_formula_sum  'C24 H18 O4 S3'
_chemical_formula_iupac  'C24 H18 O4 S3'
_chemical_formula_weight  466.56
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'C 2/c'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y, -z+1/2'
  'x+1/2, y+1/2, z'
  '-x+1/2, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x, -y, z-1/2'
  '-x+1/2, -y+1/2, -z'
  'x+1/2, -y+1/2, z-1/2'
_cell_length_a  11.8692(3)
_cell_length_b  6.0255(2)
_cell_length_c  29.7783(6)
_cell_angle_alpha  90.00
_cell_angle_beta  94.2210(10)
_cell_angle_gamma  90.00
_cell_volume  2123.90(10)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.459
_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  .0000  -.16957(14)  .7500  .0505(3) Uani d S 1 . . S
  S2  .40061(5)  .32091(10)  .61642(2)  .0497(2) Uani d . 1 . . S
  O1  .52659(15)  .7968(3)  .54722(6)  .0589(5) Uani d . 1 . . O
  O2  .58680(18)  .4490(4)  .55765(8)  .0805(7) Uani d . 1 . . O
  C1  .08103(18)  .0117(4)  .71879(7)  .0416(5) Uani d . 1 . . C
  C2  .0359(2)  .2012(4)  .69829(10)  .0587(7) Uani d . 1 . . C
  H2A  -.0382  .2417  .7025  .070 Uiso calc R 1 . . H
  C3  .0995(2)  .3296(4)  .67184(9)  .0569(7) Uani d . 1 . . C
  H3A  .0683  .4585  .6590  .068 Uiso calc R 1 . . H
  C4  .20864(18)  .2725(3)  .66372(7)  .0385(5) Uani d . 1 . . C
  C5  .25295(19)  .0836(4)  .68444(8)  .0461(5) Uani d . 1 . . C
  H5A  .3268  .0425  .6800  .055 Uiso calc R 1 . . H
  C6  .19001(19)  -.0460(4)  .71161(8)  .0458(5) Uani d . 1 . . C
  H6A  .2217  -.1729  .7251  .055 Uiso calc R 1 . . H
  C7  .27439(18)  .4104(4)  .63471(7)  .0405(5) Uani d . 1 . . C
  C8  .2482(2)  .6151(4)  .61736(8)  .0493(6) Uani d . 1 . . C
  H8A  .1823  .6903  .6229  .059 Uiso calc R 1 . . H
  C9  .3288(2)  .7012(4)  .59064(9)  .0497(6) Uani d . 1 . . C
  H9A  .3227  .8393  .5767  .060 Uiso calc R 1 . . H
  C10  .4173(2)  .5621(4)  .58709(7)  .0442(5) Uani d . 1 . . C
  C11  .51936(19)  .5915(4)  .56306(8)  .0489(6) Uani d . 1 . . C
  C12  .6210(2)  .8446(5)  .52157(10)  .0701(8) Uani d . 1 . . C
  H12C  .6315 1.0023  .5201  .105 Uiso calc R 1 . . H
  H12A  .6070  .7863  .4917  .105 Uiso calc R 1 . . H
  H12B  .6877  .7772  .5357  .105 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
  S1  .0509(5)  .0421(5)  .0608(5)  .000  .0193(4)  .000
  S2  .0499(4)  .0426(3)  .0583(4)  .0110(3)  .0151(3)  .0122(3)
  O1  .0563(10)  .0586(11)  .0640(11)  .0020(8)  .0192(8)  .0193(9)
  O2  .0664(12)  .0698(14)  .1097(17)  .0223(11)  .0358(11)  .0218(12)
  C1  .0420(11)  .0423(12)  .0410(11)  .0004(9)  .0064(8)  -.0026(9)
  C2  .0395(12)  .0599(16)  .0779(18)  .0120(11)  .0118(11)  .0180(13)
  C3  .0496(14)  .0512(14)  .0712(17)  .0138(11)  .0126(12)  .0208(12)
  C4  .0438(11)  .0354(11)  .0367(11)  .0024(9)  .0052(8)  -.0023(8)
  C5  .0439(12)  .0444(13)  .0515(13)  .0097(10)  .0130(9)  .0036(10)
  C6  .0492(13)  .0390(12)  .0504(13)  .0085(10)  .0114(10)  .0058(10)
  C7  .0454(11)  .0378(11)  .0389(11)  .0034(9)  .0063(8)  -.0023(9)
  C8  .0509(13)  .0409(12)  .0570(14)  .0106(10)  .0111(10)  .0042(10)
  C9  .0564(14)  .0365(12)  .0567(14)  .0056(10)  .0084(11)  .0055(10)
  C10  .0514(13)  .0377(12)  .0441(12)  .0022(10)  .0074(9)  .0035(9)
  C11  .0475(13)  .0513(14)  .0485(13)  .0027(11)  .0079(10)  .0073(11)
  C12  .0578(16)  .089(2)  .0649(18)  -.0105(15)  .0165(13)  .0180(15)
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 C1 . 1.765(2) yes
  S1 C1 2_556 1.765(2) ?
  S2 C10 . 1.715(2) yes
  S2 C7 . 1.718(2) yes
  O1 C11 . 1.329(3) ?
  O1 C12 . 1.431(3) yes
  O2 C11 . 1.193(3) ?
  C1 C6 . 1.371(3) ?
  C1 C2 . 1.384(3) yes
  C2 C3 . 1.370(3) ?
  C2 H2A .  .9300 ?
  C3 C4 . 1.379(3) ?
  C3 H3A .  .9300 ?
  C4 C5 . 1.380(3) ?
  C4 C7 . 1.464(3) yes
  C5 C6 . 1.382(3) ?
  C5 H5A .  .9300 ?
  C6 H6A .  .9300 ?
  C7 C8 . 1.364(3) yes
  C8 C9 . 1.389(3) yes
  C8 H8A .  .9300 ?
  C9 C10 . 1.354(3) yes
  C9 H9A .  .9300 ?
  C10 C11 . 1.462(3) yes
  C12 H12C .  .9600 ?
  C12 H12A .  .9600 ?
  C12 H12B .  .9600 ?