#------------------------------------------------------------------------------
#$Date: 2009-11-16 01:43:51 +0000 (Mon, 16 Nov 2009) $
#$Revision: 853 $
#$URL: svn://www.crystallography.net/cod/cif/2/2202183.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_2202183
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2003
_journal_volume  59
_journal_page_first  o581
_journal_page_last  o582
_publ_section_title
;
5-[(2-Hydroxyphenyl)methyleneamino]-1,3,4-thiadiazole-2(3H)-thione
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
loop_
_publ_author_name
  'Zhang, Yu-Xia'
_chemical_formula_moiety  'C9 H7 N3 O S2'
_chemical_formula_sum  'C9 H7 N3 O S2'
_chemical_formula_iupac  'C9 H7 N3 O S2'
_chemical_formula_weight  237.30
_symmetry_cell_setting  monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x, -y-1/2, z-1/2'
_cell_length_a  6.587(3)
_cell_length_b  13.723(5)
_cell_length_c  11.758(5)
_cell_angle_alpha  90
_cell_angle_beta  99.183(6)
_cell_angle_gamma  90
_cell_volume  1049.2(7)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.502
_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 0.02404(9) 0.41301(5) 0.69266(5) 0.0463(2) Uani d . 1 . . S
  S2 -0.37268(10) 0.52545(5) 0.68937(5) 0.0553(2) Uani d . 1 . . S
  N2 -0.1020(3) 0.36578(15) 0.48081(15) 0.0490(5) Uani d . 1 . . N
  N1 0.2126(3) 0.29468(14) 0.54584(15) 0.0451(5) Uani d . 1 . . N
  N3 -0.2447(3) 0.42387(14) 0.51818(15) 0.0467(5) Uani d . 1 . . N
  H3A -0.3548 0.4395 0.4721 0.056 Uiso calc R 1 . . H
  C6 0.5334(3) 0.21686(16) 0.61021(17) 0.0389(5) Uani d . 1 . . C
  C5 0.6984(4) 0.20360(16) 0.70044(19) 0.0445(6) Uani d . 1 . . C
  H5 0.6946 0.2334 0.7711 0.053 Uiso calc R 1 . . H
  C7 0.3638(3) 0.27793(16) 0.62733(18) 0.0413(5) Uani d . 1 . . C
  H7 0.3632 0.3061 0.6992 0.050 Uiso calc R 1 . . H
  C8 0.0505(4) 0.35235(16) 0.56372(17) 0.0418(6) Uani d . 1 . . C
  C9 -0.2142(3) 0.45686(16) 0.62677(18) 0.0422(5) Uani d . 1 . . C
  C1 0.5415(4) 0.16994(19) 0.50441(19) 0.0512(6) Uani d . 1 . . C
  C4 0.8644(4) 0.14782(18) 0.6865(2) 0.0528(6) Uani d . 1 . . C
  H4 0.9729 0.1402 0.7469 0.063 Uiso calc R 1 . . H
  O1 0.3886(3) 0.17983(17) 0.41334(14) 0.0781(6) Uani d . 1 . . O
  H1 0.2950 0.2121 0.4326 0.117 Uiso calc R 1 . . H
  C3 0.8696(5) 0.10311(19) 0.5824(2) 0.0627(8) Uani d . 1 . . C
  H3 0.9835 0.0658 0.5727 0.075 Uiso calc R 1 . . H
  C2 0.7088(5) 0.1126(2) 0.4918(2) 0.0665(8) Uani d . 1 . . C
  H2 0.7134 0.0804 0.4226 0.080 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 0.0449(4) 0.0553(4) 0.0351(3) 0.0079(3) -0.0048(2) -0.0032(3)
  S2 0.0478(4) 0.0715(5) 0.0436(3) 0.0128(3) -0.0018(3) -0.0044(3)
  N2 0.0479(12) 0.0623(13) 0.0345(10) 0.0063(10) -0.0005(9) 0.0006(9)
  N1 0.0472(12) 0.0529(12) 0.0340(10) 0.0069(10) 0.0025(9) 0.0004(8)
  N3 0.0418(11) 0.0608(12) 0.0342(10) 0.0058(10) -0.0040(8) 0.0020(9)
  C6 0.0442(13) 0.0413(12) 0.0315(11) 0.0006(10) 0.0066(10) 0.0035(9)
  C5 0.0513(14) 0.0470(13) 0.0339(11) 0.0025(12) 0.0032(10) 0.0028(10)
  C7 0.0473(14) 0.0471(13) 0.0296(11) -0.0016(11) 0.0063(10) 0.0011(9)
  C8 0.0460(14) 0.0476(13) 0.0304(11) -0.0014(11) 0.0017(10) 0.0029(10)
  C9 0.0411(13) 0.0455(13) 0.0377(12) -0.0039(11) -0.0011(10) 0.0044(10)
  C1 0.0621(17) 0.0565(15) 0.0335(12) 0.0081(13) 0.0030(11) 0.0002(11)
  C4 0.0528(15) 0.0550(15) 0.0479(14) 0.0107(13) -0.0001(11) 0.0057(12)
  O1 0.0837(15) 0.1076(16) 0.0364(9) 0.0337(13) -0.0111(9) -0.0168(10)
  C3 0.0703(19) 0.0609(17) 0.0582(16) 0.0254(15) 0.0145(14) 0.0017(13)
  C2 0.086(2) 0.0679(18) 0.0450(14) 0.0236(16) 0.0093(14) -0.0100(13)
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 C9 . 1.743(2) yes
  S1 C8 . 1.762(2) yes
  S2 C9 . 1.662(3) yes
  N2 C8 . 1.296(3) yes
  N2 N3 . 1.358(3) yes
  N1 C7 . 1.288(3) yes
  N1 C8 . 1.372(3) yes
  N3 C9 . 1.339(3) yes
  N3 H3A . 0.8600 ?
  C6 C5 . 1.404(3) ?
  C6 C1 . 1.409(3) ?
  C6 C7 . 1.436(3) ?
  C5 C4 . 1.366(3) ?
  C5 H5 . 0.9300 ?
  C7 H7 . 0.9300 ?
  C1 O1 . 1.354(3) yes
  C1 C2 . 1.382(4) ?
  C4 C3 . 1.375(3) ?
  C4 H4 . 0.9300 ?
  O1 H1 . 0.8200 ?
  C3 C2 . 1.383(4) ?
  C3 H3 . 0.9300 ?
  C2 H2 . 0.9300 ?