data_2010404
_journal_name_full  'Acta Crystallographica'
_journal_year  1995
_journal_volume  C51
_journal_page_first  149
_journal_page_last  151
_publ_section_title
;
4a,6,7,8a-Hexahydro-
[1,3]dithiolo[4',5':5,6][1,4]dithiino[2,3-b][1,4]dioxine-2-thione.
Precursor for the Preparation of New Donor Molecules and Derived
Conducting Cation Radical Salts
;
loop_
_publ_author_name
  'Faulmann, C.'
  'Cassoux, P.'
  'Kotov, A.I.'
  'Yagubskii, E.B.'
_chemical_formula_moiety  'C7 H6 O2 S5'
_chemical_formula_sum  'C7 H6 O2 S5'
_chemical_formula_weight  282.4
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'P 21'
_symmetry_space_group_name_Hall  'P 2y1'
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,y+1/2,-z'
_cell_length_a  9.631(2)
_cell_length_b  5.4910(10)
_cell_length_c  9.8950(10)
_cell_angle_alpha  90.
_cell_angle_beta  92.040(10)
_cell_angle_gamma  90.
_cell_volume  522.9(2)
_cell_formula_units_Z  2
_cell_measurement_temperature  293
_exptl_crystal_density_diffrn  1.79
_refine_ls_R_factor_obs  3.9
_refine_ls_wR_factor_obs  4.5
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
  S1 1.1150(2) .6286(6) .2646(2)
  C1 .9967(9) .419(2) .2414(8)
  S2 .9116(2) .360 .0886(2)
  S3 .9417(2) .2310(5) .3703(2)
  C2 .8109(8) .119(2) .1425(7)
  C3 .8228(8) .062(2) .2718(8)
  S4 .6945(2) -.0189(5) .0254(2)
  S5 .7367(2) -.1712(5) .3573(3)
  C4 .5521(8) -.057(2) .1348(7)
  C5 .5810(8) -.240(2) .2486(8)
  O1 .4668(6) -.2650(10)
  .3305(5)
  O2 .5075(5) .1660(10)
  .1857(5)
  C6 .3856(8) .134(2) .2627(8)
  C7 .4163(9) -.038(2) .3775(9)
  H16 .313 .069 .206
  H26 .358 .287 .298
  H17 .484 .033 .437
  H27 .334 -.065 .425
  H14 .479 -.125 .080
  H15 .599 -.388 .203
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
  S1 C1 . . 1.630(9) yes
  C1 S2 . . 1.725(8) yes
  C1 S3 . . 1.737(9) yes
  S2 C2 . . 1.735(9) yes
  S3 C3 . . 1.744(9) yes
  C2 C3 . . 1.320(10)
  yes
  C2 S4 . . 1.756(8) yes
  C3 S5 . . 1.759(9) yes
  S4 C4 . . 1.790(8) yes
  S5 C5 . . 1.853(8) yes
  C4 C5 . . 1.530(10)
  yes
  C4 O2 . . 1.400(10)
  yes
  C5 O1 . . 1.397(9) yes
  O1 C7 . . 1.420(10)
  yes
  O2 C6 . . 1.430(10)
  yes
  C6 C7 . . 1.500(10)
  yes
  C4 H14 . . 0.950(8) no
  C5 H15 . . 0.950(9) no
  C6 H16 . . 0.950(9) no
  C6 H26 . . 0.950(10)
  no
  C7 H17 . . 0.950(9) no
  C7 H27 . . 0.950(9) no