#------------------------------------------------------------------------------
#$Date: 2009-11-18 16:56:34 +0200 (Wed, 18 Nov 2009) $
#$Revision: 858 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2013936.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_2013936
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2004
_journal_volume  60
_journal_page_first  o395
_journal_page_last  o396
_publ_section_title
;
The supramolecular structure of 6-hydroxy-1,3-benzoxathiol-2-one (tioxolone)
;
_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
  'Byres, Maureen'
  'Cox, Philip J.'
_chemical_formula_moiety  'C7 H4 O3 S1'
_chemical_formula_sum            'C7 H4 O3 S'
_[local]_cod_chemical_formula_sum_orig 'C7 H4 O3 S1'
_chemical_formula_iupac  'C7 H4 O3 S1'
_chemical_formula_weight  168.16
_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  3.7620(2)
_cell_length_b  10.686(4)
_cell_length_c  16.447(9)
_cell_angle_alpha  90
_cell_angle_beta  91.424(16)
_cell_angle_gamma  90
_cell_volume  661.0(4)
_cell_formula_units_Z  4
_cell_measurement_temperature  120(2)
_exptl_crystal_density_diffrn  1.69
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 0.31869(13) 0.12103(4) 0.76562(3) 0.01635(16) Uani d . 1 . . S
  O1 0.2310(4) 0.35210(12) 0.72071(8) 0.0161(3) Uani d . 1 . . O
  O2 0.0223(4) 0.31042(13) 0.84351(8) 0.0215(4) Uani d . 1 . . O
  O3 0.6947(4) 0.34264(13) 0.45481(8) 0.0211(4) Uani d D 1 . . O
  H3 0.802(6) 0.2907(19) 0.4239(12) 0.025 Uiso d D 1 . . H
  C1 0.4639(5) 0.35334(18) 0.58528(11) 0.0151(4) Uani d . 1 . . C
  H1 0.4152 0.4399 0.5781 0.018 Uiso calc R 1 . . H
  C2 0.3875(5) 0.29119(17) 0.65601(11) 0.0135(4) Uani d . 1 . . C
  C3 0.4551(5) 0.16607(18) 0.66909(11) 0.0137(4) Uani d . 1 . . C
  C4 0.6082(5) 0.09592(18) 0.60835(11) 0.0156(4) Uani d . 1 . . C
  H4 0.6574 0.0095 0.6161 0.019 Uiso calc R 1 . . H
  C5 0.6879(5) 0.15485(18) 0.53593(11) 0.0151(4) Uani d . 1 . . C
  H5 0.7918 0.1082 0.4935 0.018 Uiso calc R 1 . . H
  C6 0.6171(5) 0.28151(18) 0.52483(11) 0.0152(4) Uani d . 1 . . C
  C7 0.1683(5) 0.27299(18) 0.78366(11) 0.0157(4) Uani d . 1 . . C
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 0.0207(3) 0.0143(3) 0.0141(2) -0.0007(2) 0.00184(18) 0.0018(2)
  O1 0.0218(8) 0.0138(7) 0.0129(7) 0.0011(5) 0.0037(5) 0.0001(5)
  O2 0.0278(9) 0.0192(8) 0.0178(7) -0.0048(6) 0.0093(6) -0.0035(6)
  O3 0.0330(9) 0.0181(8) 0.0125(7) 0.0052(6) 0.0082(6) 0.0022(6)
  C1 0.0178(10) 0.0123(10) 0.0154(9) 0.0002(8) 0.0000(8) 0.0002(7)
  C2 0.0142(10) 0.0136(10) 0.0129(9) -0.0005(8) 0.0004(7) -0.0040(7)
  C3 0.0141(10) 0.0144(10) 0.0124(9) -0.0016(7) -0.0019(8) 0.0030(7)
  C4 0.0160(10) 0.0121(10) 0.0186(10) 0.0035(8) -0.0025(8) 0.0005(8)
  C5 0.0153(10) 0.0164(10) 0.0135(9) 0.0011(8) -0.0001(8) -0.0034(7)
  C6 0.0164(11) 0.0173(10) 0.0119(9) 0.0001(8) -0.0009(8) 0.0012(8)
  C7 0.0165(10) 0.0161(10) 0.0144(9) -0.0038(8) 0.0005(8) -0.0003(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 C7 . 1.747(2) Y
  S1 C3 . 1.748(2) Y
  O1 C7 . 1.362(2) Y
  O1 C2 . 1.391(2) N
  O2 C7 . 1.207(2) Y
  O3 C6 . 1.362(2) N
  O3 H3 . 0.860(15) N
  C1 C2 . 1.376(3) N
  C1 C6 . 1.392(3) N
  C1 H1 . 0.95 N
  C2 C3 . 1.377(3) N
  C3 C4 . 1.386(3) N
  C4 C5 . 1.387(3) N
  C4 H4 . 0.95 N
  C5 C6 . 1.391(3) N
  C5 H5 . 0.95 N