#------------------------------------------------------------------------------
#$Date: 2008-01-13 23:15:36 +0100 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2008934.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_2008934
_journal_name_full  'Acta Crystallographica'
_journal_year  1999
_journal_volume  C55
_journal_page_first  1517
_journal_page_last  1519
_publ_section_title
;
Bis[4-(2-methoxycarbonyl-5-thienyl)]phenyl ether
;
loop_
_publ_author_name
  'S.Shanmuga Sundara Raj'
  'Hoong-Kun Fun'
  'Susmita Gupta'
  'Jayanta Kumar  Ray'
_chemical_formula_sum  'C24 H18 O5 S2'
_chemical_formula_weight  450.50
_symmetry_cell_setting  Orthorhombic
_symmetry_space_group_name_H-M  'A 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, y+1/2, z+1/2'
  '-x, -y+1/2, z+1/2'
  'x+1/2, -y, z+1/2'
  '-x+1/2, y, z+1/2'
_cell_length_a  7.3785(2)
_cell_length_b  47.9241(10)
_cell_length_c  5.9069(2)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  2088.70(10)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.433
_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 0.94722(7) 0.136182(8) 0.05891(11) 0.03939(14) Uani d . 1 . . S
  O1 0.9504(3) 0.19534(3) -0.0037(4) 0.0662(6) Uani d . 1 . . O
  O2 1.0364(3) 0.20886(4) 0.3435(4) 0.0798(7) Uani d . 1 . . O
  O3 1.0000 0.0000 -0.1333(4) 0.0404(4) Uani d S 1 . . O
  C1 1.0021(3) 0.16063(4) 0.2608(4) 0.0397(4) Uani d . 1 . . C
  C2 1.0612(3) 0.14842(4) 0.4572(4) 0.0426(5) Uani d . 1 . . C
  C3 1.0646(3) 0.11879(4) 0.4423(4) 0.0389(4) Uani d . 1 . . C
  C4 1.0074(2) 0.10899(4) 0.2350(4) 0.0302(4) Uani d . 1 . . C
  C5 0.9978(4) 0.19091(4) 0.2105(4) 0.0501(6) Uani d . 1 . . C
  C6 0.9571(5) 0.22377(5) -0.0819(7) 0.0847(11) Uani d . 1 . . C
  H6A 0.9311 0.2243 -0.2411 0.127 Uiso calc R 1 . . H
  H6B 1.0758 0.2313 -0.0551 0.127 Uiso calc R 1 . . H
  H6C 0.8688 0.2347 -0.0017 0.127 Uiso calc R 1 . . H
  C7 0.9994(2) 0.08004(3) 0.1510(4) 0.0286(3) Uani d . 1 . . C
  C8 1.0826(2) 0.05803(4) 0.2674(3) 0.0328(4) Uani d . 1 . . C
  C9 1.0803(2) 0.03076(4) 0.1847(4) 0.0343(4) Uani d . 1 . . C
  C10 0.9953(2) 0.02546(3) -0.0218(4) 0.0303(4) Uani d . 1 . . C
  C11 0.9110(2) 0.04687(4) -0.1404(4) 0.0326(4) Uani d . 1 . . C
  C12 0.9138(2) 0.07378(4) -0.0547(3) 0.0322(4) Uani d . 1 . . C
  H11 0.855(2) 0.0428(4) -0.277(4) 0.037(5) Uiso d . 1 . . H
  H9 1.135(3) 0.0171(4) 0.262(4) 0.036(5) Uiso d . 1 . . H
  H2 1.094(3) 0.1588(5) 0.577(6) 0.059(7) Uiso d . 1 . . H
  H8 1.138(2) 0.0611(4) 0.409(4) 0.034(5) Uiso d . 1 . . H
  H3 1.104(3) 0.1079(4) 0.560(5) 0.046(6) Uiso d . 1 . . H
  H12 0.855(3) 0.0879(3) -0.137(4) 0.037(5) 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 0.0567(3) 0.0265(2) 0.0349(2) 0.00085(18) -0.0072(3) 0.0012(2)
  O1 0.1138(16) 0.0315(8) 0.0533(13) -0.0041(8) -0.0123(10) 0.0047(8)
  O2 0.1406(19) 0.0366(9) 0.0622(15) -0.0103(10) -0.0080(13) -0.0100(10)
  O3 0.0592(12) 0.0275(9) 0.0346(11) 0.0020(8) 0.000 0.000
  C1 0.0487(10) 0.0310(9) 0.0393(11) -0.0030(7) 0.0024(9) -0.0048(9)
  C2 0.0530(12) 0.0384(11) 0.0364(11) -0.0064(8) -0.0027(9) -0.0069(10)
  C3 0.0459(10) 0.0372(10) 0.0335(11) -0.0009(8) -0.0053(8) 0.0013(9)
  C4 0.0290(7) 0.0288(8) 0.0327(10) -0.0002(6) 0.0017(7) 0.0020(7)
  C5 0.0705(13) 0.0290(10) 0.0508(17) -0.0044(9) 0.0022(11) -0.0044(10)
  C6 0.145(3) 0.0334(12) 0.076(2) -0.0036(14) -0.006(2) 0.0139(14)
  C7 0.0264(7) 0.0287(8) 0.0307(8) -0.0006(6) 0.0012(7) 0.0010(7)
  C8 0.0352(9) 0.0320(9) 0.0314(9) -0.0003(6) -0.0047(8) 0.0032(8)
  C9 0.0348(8) 0.0304(9) 0.0376(11) 0.0048(7) -0.0058(7) 0.0063(9)
  C10 0.0300(7) 0.0270(8) 0.0339(9) 0.0006(6) 0.0033(7) 0.0014(7)
  C11 0.0351(9) 0.0332(9) 0.0294(9) -0.0008(7) -0.0045(7) 0.0036(8)
  C12 0.0325(8) 0.0286(8) 0.0354(10) 0.0014(7) -0.0054(7) 0.0047(8)
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 . 1.720(2) y
  S1 C4 . 1.7255(19) y
  O1 C5 . 1.330(4) y
  O1 C6 . 1.439(3) y
  O2 C5 . 1.199(3) y
  O3 C10 . 1.387(2) y
  O3 C10 2_755 1.387(2) ?
  C1 C2 . 1.371(3) ?
  C1 C5 . 1.482(3) ?
  C2 C3 . 1.423(3) ?
  C2 H2 . 0.90(3) ?
  C3 C4 . 1.378(3) ?
  C3 H3 . 0.92(3) ?
  C4 C7 . 1.475(2) ?
  C6 H6A . 0.9600 ?
  C6 H6B . 0.9600 ?
  C6 H6C . 0.9600 ?
  C7 C8 . 1.401(2) ?
  C7 C12 . 1.401(3) ?
  C8 C9 . 1.395(3) ?
  C8 H8 . 0.94(2) ?
  C9 C10 . 1.395(3) ?
  C9 H9 . 0.893(19) ?
  C10 C11 . 1.389(2) ?
  C11 C12 . 1.386(3) ?
  C11 H11 . 0.93(2) ?
  C12 H12 . 0.939(19) ?