#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2202637.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_2202637
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2003
_journal_volume  59
_journal_page_first  o1205
_journal_page_last  o1207
_publ_section_title
;
Benzene-1,2,4,5-tetracarboxylic acid bis(dimethyl sulfoxide) solvate at 150 K
;
loop_
_publ_author_name
  'Dale, Sophie H.'
  'Elsegood, Mark R.J.'
_chemical_formula_moiety  'C10 H6 O8, 2C2 H6 O S'
_chemical_formula_sum  'C14 H18 O10 S2'
_chemical_formula_iupac  'C10 H6 O8, 2C2 H6 O S'
_chemical_formula_weight  410.40
_symmetry_cell_setting  triclinic
_symmetry_space_group_name_H-M  'P -1'
_symmetry_space_group_name_Hall  '-P 1'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, -y, -z'
_cell_length_a  7.3283(6)
_cell_length_b  7.3331(6)
_cell_length_c  8.9456(8)
_cell_angle_alpha  80.510(2)
_cell_angle_beta  81.124(2)
_cell_angle_gamma  75.474(2)
_cell_volume  455.77(7)
_cell_formula_units_Z  1
_cell_measurement_temperature  150(2)
_exptl_crystal_density_diffrn  1.495
_diffrn_ambient_temperature  150(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
  C1 0.56940(17) 0.94904(17) 0.14218(13) 0.0162(2) Uani d . 1 . . C
  C2 0.58863(17) 1.11937(17) 0.05261(14) 0.0168(2) Uani d . 1 . . C
  H2 0.6497 1.2009 0.0885 0.020 Uiso calc R 1 . . H
  C3 0.51965(17) 1.17155(17) -0.08860(14) 0.0160(2) Uani d . 1 . . C
  C4 0.64701(18) 0.90580(17) 0.29329(14) 0.0178(2) Uani d . 1 . . C
  O1 0.54595(14) 0.81614(14) 0.40204(10) 0.0229(2) Uani d . 1 . . O
  H1 0.604(3) 0.793(3) 0.484(2) 0.034 Uiso d . 1 . . H
  O2 0.78731(15) 0.95498(16) 0.31123(11) 0.0295(2) Uani d . 1 . . O
  C5 0.52586(18) 1.36689(17) -0.17080(14) 0.0174(2) Uani d . 1 . . C
  O3 0.69967(14) 1.39404(14) -0.19728(12) 0.0268(2) Uani d . 1 . . O
  H3 0.704(3) 1.496(3) -0.238(2) 0.040 Uiso d . 1 . . H
  O4 0.38433(14) 1.48471(14) -0.20067(13) 0.0290(2) Uani d . 1 . . O
  S1 0.88455(4) 0.82189(4) 0.65791(4) 0.01906(10) Uani d . 1 . . S
  O5 0.72689(13) 0.72202(13) 0.64578(10) 0.0217(2) Uani d . 1 . . O
  C6 1.09286(19) 0.6984(2) 0.55329(16) 0.0257(3) Uani d . 1 . . C
  H6A 1.1141 0.5620 0.5895 0.039 Uiso calc R 1 . . H
  H6B 1.2022 0.7447 0.5683 0.039 Uiso calc R 1 . . H
  H6C 1.0769 0.7206 0.4445 0.039 Uiso calc R 1 . . H
  C7 0.9472(2) 0.7387(2) 0.84614(16) 0.0291(3) Uani d . 1 . . C
  H7A 0.8374 0.7794 0.9206 0.044 Uiso calc R 1 . . H
  H7B 1.0522 0.7912 0.8617 0.044 Uiso calc R 1 . . H
  H7C 0.9863 0.5996 0.8595 0.044 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
  C1 0.0158(5) 0.0178(6) 0.0150(5) -0.0041(4) -0.0023(4) -0.0016(4)
  C2 0.0177(6) 0.0165(6) 0.0173(6) -0.0055(4) -0.0032(4) -0.0021(4)
  C3 0.0160(5) 0.0158(5) 0.0164(5) -0.0046(4) -0.0017(4) -0.0011(4)
  C4 0.0206(6) 0.0166(6) 0.0170(6) -0.0052(4) -0.0047(4) -0.0007(4)
  O1 0.0253(5) 0.0295(5) 0.0160(4) -0.0125(4) -0.0064(4) 0.0043(4)
  O2 0.0303(5) 0.0405(6) 0.0235(5) -0.0204(5) -0.0117(4) 0.0066(4)
  C5 0.0220(6) 0.0173(6) 0.0143(5) -0.0066(5) -0.0037(4) -0.0013(4)
  O3 0.0230(5) 0.0219(5) 0.0344(6) -0.0107(4) -0.0051(4) 0.0101(4)
  O4 0.0244(5) 0.0184(5) 0.0426(6) -0.0036(4) -0.0098(4) 0.0036(4)
  S1 0.01852(16) 0.01855(16) 0.02112(17) -0.00685(11) -0.00345(11)
  -0.00049(11)
  O5 0.0227(5) 0.0241(5) 0.0209(4) -0.0126(4) -0.0072(4) 0.0048(4)
  C6 0.0228(7) 0.0299(7) 0.0235(7) -0.0054(5) 0.0004(5) -0.0049(5)
  C7 0.0227(7) 0.0480(9) 0.0187(6) -0.0111(6) -0.0037(5) -0.0040(6)
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
  C1 C2 . 1.3947(17) Y
  C1 C3 2_675 1.4013(16) Y
  C1 C4 . 1.5022(16) Y
  C2 C3 . 1.3922(17) Y
  C2 H2 . 0.9500 ?
  C3 C5 . 1.5066(16) Y
  C4 O2 . 1.2120(15) Y
  C4 O1 . 1.3184(15) Y
  O1 H1 . 0.87(2) ?
  O2 S1 . 3.2270(10) ?
  C5 O4 . 1.2056(16) Y
  C5 O3 . 1.3178(15) Y
  O3 H3 . 0.78(2) ?
  S1 O5 . 1.5403(9) Y
  S1 C6 . 1.7808(14) Y
  S1 C7 . 1.7825(14) Y
  C6 H6A . 0.9800 ?
  C6 H6B . 0.9800 ?
  C6 H6C . 0.9800 ?
  C7 H7A . 0.9800 ?
  C7 H7B . 0.9800 ?
  C7 H7C . 0.9800 ?