#------------------------------------------------------------------------------
#$Date: 2008-11-20 19:58:43 +0000 (Thu, 20 Nov 2008) $
#$Revision: 481 $
#$URL: svn://www.crystallography.net/cod/cif/2/2010235.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_2010235
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1994
_journal_volume 50
_journal_page_first  2047
_journal_page_last  2049
_publ_section_title
;
6-Oxa-3,9-dithiabicyclo[9.4.0]pentadeca-1(11),12,14-triene
;
loop_
_publ_author_name
  'Kivek\"as, Raikko'
  'Sillanp\"a\"a, Reijo'
  'Escriche, Lluis'
  'Almajano, M. Pilar'
  'Teixidor, Francesc'
  'Casab\'o, Jaume'
_chemical_formula_sum  'C12 H16 O1 S2'
_chemical_formula_weight  240.38
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'C 2/c'
_symmetry_space_group_name_Hall  '-C 2yc'
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  'x,-y,1/2+z'
  '-x,-y,-z'
  '-x,y,1/2-z'
  '1/2+x,1/2+y,z'
  '1/2+x,1/2-y,1/2+z'
  '1/2-x,1/2-y,-z'
  '1/2-x,1/2+y,1/2-z'
_cell_length_a  11.0690(10)
_cell_length_b  11.2080(10)
_cell_length_c  9.9150(10)
_cell_angle_alpha  90.
_cell_angle_beta  101.396(9)
_cell_angle_gamma  90.
_cell_volume  1205.8(2)
_cell_formula_units_Z  4
_cell_measurement_temperature  296
_exptl_crystal_density_diffrn  1.324
_refine_ls_R_factor_obs  0.044
_refine_ls_wR_factor_obs  0.055
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
  S(1) .29308(6) .52931(6) .68847(8) .0487(3)
  O(1) .4890(5) .3466(3) .7885(4) .051(2)
  C(1) .4610(2) .7084(2) .6846(3) .0423(9)
  C(2) .4254(3) .8178(3) .6224(4) .0640(10)
  C(3) .4636(3) .9239(3) .6856(5) .087(2)
  C(4) .4161(3) .5942(3) .6139(3) .0450(10)
  C(5) .2946(3) .3770(3) .6275(4) .0710(10)
  C(6) .3968(3) .3017(3) .6893(4) .0710(10)
  H(2) .377(3) .814(3) .538(4) .080(10)
  H(3) .439(4) .990(4) .631(5) .11(2)
  H(4A) .380(3) .621(3) .528(3) .060(9)
  H(4B) .478(3) .535(2) .628(3) .049(8)
  H(5A) .2937 .3803 .5316 .071
  H(5B) .2213 .3397 .6425 .071
  H(6A) .3628 .2357 .7290 .071
  H(6B) .4342 .2745 .6165 .071
  H(6C) .3816 .2764 .7758 .071
  H(6D) .3961 .2345 .6307 .071
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(1) C(4) . . 1.825(3) yes
  S(1) C(5) . . 1.812(4) yes
  O(1) C(6) . . 1.366(5) yes
  O(1) C(6) . 4_656 1.337(6) yes
  C(1) C(1) . 4_656 1.409(4) yes
  C(1) C(2) . . 1.393(4) yes
  C(1) C(4) . . 1.497(4) yes
  C(2) C(3) . . 1.371(5) yes
  C(3) C(3) . 4_656 1.368(7) yes
  C(5) C(6) . . 1.447(5) yes