#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2010437.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_2010437
_journal_name_full  'Acta Crystallographica'
_journal_year  1995
_journal_volume  C51
_journal_page_first  304
_journal_page_last  306
_publ_section_title
;
cis,trans-3,3'-Sulfinylbis(acrylic Acid)
;
loop_
_publ_author_name
  'Webb, T.R.'
  'Ho, Z.-C.'
  'Livant, P.'
_chemical_formula_moiety  'C6 H6 O5 S1'
_chemical_formula_sum  'C6 H6 O5 S1'
_chemical_formula_weight  190.2
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '1/2+x,1/2-y,1/2+z'
  '-x,-y,-z'
  '1/2-x,1/2+y,1/2-z'
_cell_length_a  5.782(2)
_cell_length_b  18.164(5)
_cell_length_c  7.531(2)
_cell_angle_alpha  90.
_cell_angle_beta  90.07(2)
_cell_angle_gamma  90.
_cell_volume  791.0(4)
_cell_formula_units_Z  4
_cell_measurement_temperature  294
_exptl_crystal_density_diffrn  1.597
_refine_ls_R_factor_obs  0.0534
_refine_ls_wR_factor_obs  0.0649
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
  S .26850(10)
  .35260(10)
  .72640(10)
  .0320(10)
  O1 .3847(4) .28090(10)
  .7717(3) .0400(10)
  C1 .2587(5) .3571(2) .4925(4) .0320(10)
  C2 .3218(5) .3016(2) .3919(4) .0340(10)
  C3 .2953(5) .3064(2) .1965(4) .0320(10)
  O2 .1999(4) .35700(10)
  .1212(3) .0400(10)
  O3 .3870(4) .25100(10)
  .1117(3) .0440(10)
  C4 .4940(5) .4193(2) .7489(4) .0380(10)
  C5 .4642(5) .4900(2) .7733(4) .0420(10)
  C6 .2316(5) .5234(2) .7727(4) .0420(10)
  O4 .0623(4) .49270(10)
  .7156(4) .0550(10)
  O5 .2306(4) .59040(10)
  .8383(5) .0630(10)
  H1 .2061 .4016 .4371 .080
  H2 .3840 .2580 .4458 .080
  H3 .3934 .2589 .0005 .050
  H4 .6504 .4018 .7425 .080
  H5 .5966 .5210 .7915 .080
  H6 .0905 .6043 .8453 .050
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  S O1 . . 1.504(2) yes
  S C1 . . 1.764(3) yes
  S C4 . . 1.788(3) yes
  C1 C2 . . 1.312(4) yes
  C4 C5 . . 1.309(4) yes
  C2 C3 . . 1.482(4) yes
  C5 C6 . . 1.475(4) yes
  C3 O2 . . 1.213(3) yes
  C6 O4 . . 1.205(4) yes
  C3 O3 . . 1.304(4) yes
  C6 O5 . . 1.315(4) yes