#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2200040.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_2200040
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2001
_journal_volume  57
_journal_page_first  o79
_journal_page_last  o80
_publ_section_title
;
Redetermination of 1,3-thiazolidine-2,4-dione
;
loop_
_publ_author_name
  'Lynch, Daniel E.'
  'McClenaghan, Ian'
  'Light, Mark E.'
_chemical_formula_moiety  'C3 H3 N O2 S'
_chemical_formula_sum  'C3 H3 N O2 S'
_chemical_formula_weight  117.12
_symmetry_cell_setting  orthorhombic
_symmetry_space_group_name_H-M  'P b c a'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, -y, z+1/2'
  '-x, y+1/2, -z+1/2'
  'x+1/2, -y+1/2, -z'
  '-x, -y, -z'
  'x-1/2, y, -z-1/2'
  'x, -y-1/2, z-1/2'
  '-x-1/2, y-1/2, z'
_cell_length_a  7.2926(2)
_cell_length_b  9.3642(3)
_cell_length_c  13.1208(5)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  896.01(5)
_cell_formula_units_Z  8
_cell_measurement_temperature  150(2)
_exptl_crystal_density_diffrn  1.736
_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
  S1A  .11671(13)  .12963(6)  .40807(5)  .01904(17) Uani d PD  .90 A 1 S
  C2A  .07455(19)  .29840(15)  .46006(10)  .0170(3) Uani d PD  .90 A 1 C
  O21A  .13631(15)  .33939(12)  .54147(8)  .0241(3) Uani d P  .90 A 1 O
  N3A  -.03733(17)  .37873(12)  .39882(9)  .0162(3) Uani d P  .90 A 1 N
  H3A  -.0701  .4658  .4163  .019 Uiso calc PR  .90 A 1 H
  C4A  -.09631(18)  .31872(15)  .30949(11)  .0174(3) Uani d PD  .90 A 1 C
  O41A  -.19474(17)  .37952(10)  .24901(9)  .0254(3) Uani d P  .90 A 1 O
  C5A  -.0243(6)  .1692(2)  .2950(3)  .0165(4) Uani d PD  .90 A 1 C
  H51A  .0507  .1632  .2323  .020 Uiso calc PR  .90 A 1 H
  H52A  -.1269  .1004  .2895  .020 Uiso calc PR  .90 A 1 H
  S1B  -.0163(17)  .1465(7)  .2928(7)  .01904(17) Uani d PD  .10 B 2 S
  C2B  .07455(19)  .29840(15)  .46006(10)  .0170(3) Uani d PD  .10 B 2 C
  O21B  .13631(15)  .33939(12)  .54147(8)  .0241(3) Uani d P  .10 B 2 O
  N3B  -.03733(17)  .37873(12)  .39882(9)  .0162(3) Uani d P  .10 B 2 N
  H3B  -.0701  .4658  .4163  .019 Uiso calc PR  .10 B 2 H
  C4B  -.09631(18)  .31872(15)  .30949(11)  .0174(3) Uani d PD  .10 B 2 C
  O41B  -.19474(17)  .37952(10)  .24901(9)  .0254(3) Uani d P  .10 B 2 O
  C5B  .108(5)  .1525(18)  .4151(18)  .0165(4) Uani d PD  .10 B 2 C
  H51B  .0624  .0773  .4617  .020 Uiso calc PR  .10 B 2 H
  H52B  .2411  .1373  .4040  .020 Uiso calc PR  .10 B 2 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
  S1A  .0213(3)  .0135(3)  .0223(3)  .0033(2)  -.00173(18)  -.00065(16)
  C2A  .0158(6)  .0150(6)  .0204(7)  .0008(5)  .0019(5)  .0005(5)
  O21A  .0283(6)  .0211(5)  .0229(6)  .0063(5)  -.0061(4)  -.0029(4)
  N3A  .0161(6)  .0120(6)  .0206(6)  .0013(4)  -.0010(5)  -.0015(4)
  C4A  .0142(7)  .0154(7)  .0226(7)  -.0031(5)  -.0002(5)  .0000(5)
  O41A  .0272(6)  .0193(5)  .0298(6)  .0001(4)  -.0112(5)  .0001(4)
  C5A  .0141(9)  .0088(12)  .0266(8)  .0017(10)  -.0012(7)  .0026(9)
  S1B  .0213(3)  .0135(3)  .0223(3)  .0033(2)  -.00173(18)  -.00065(16)
  C2B  .0158(6)  .0150(6)  .0204(7)  .0008(5)  .0019(5)  .0005(5)
  O21B  .0283(6)  .0211(5)  .0229(6)  .0063(5)  -.0061(4)  -.0029(4)
  N3B  .0161(6)  .0120(6)  .0206(6)  .0013(4)  -.0010(5)  -.0015(4)
  C4B  .0142(7)  .0154(7)  .0226(7)  -.0031(5)  -.0002(5)  .0000(5)
  O41B  .0272(6)  .0193(5)  .0298(6)  .0001(4)  -.0112(5)  .0001(4)
  C5B  .0141(9)  .0088(12)  .0266(8)  .0017(10)  -.0012(7)  .0026(9)
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
  S1A C2A . 1.7485(15) ?
  O21A C2A . 1.2212(18) ?
  N3A C2A . 1.3701(18) ?
  N3A C4A . 1.3691(18) ?
  N3A H3A .  .88 ?
  C4A C5A . 1.508(2) ?
  O41A C4A . 1.2120(18) ?
  C5A S1A . 1.842(3) ?
  C5A H51A .  .99 ?
  C5A H52A .  .99 ?
  C5B S1B . 1.846(5) ?
  C5B H51B .  .99 ?
  C5B H52B .  .99 ?