#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2010286.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_2010286
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1994
_journal_volume 50
_journal_page_first  1945
_journal_page_last  1947
_publ_section_title
;
2,2'-Bithiophene-5-carbaldehyde
;
loop_
_publ_author_name
  'Armes, S.P.'
  'Chaloner, P.A.'
  'Hitchcock, P.B.'
  'Simmons, M.R.'
_chemical_formula_sum  'C9 H6 O S2'
_chemical_formula_weight  194.3
_symmetry_cell_setting  orthorhombic
_symmetry_space_group_name_H-M  'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '1/2+x,y,1/2-z'
  'x,1/2-y,1/2+z'
  '1/2-x,1/2+y,z'
  '-x,-y,-z'
  '1/2-x,-y,1/2+z'
  '-x,1/2+y,1/2-z'
  '1/2+x,1/2-y,-z'
_cell_length_a  7.490(2)
_cell_length_b  21.689(3)
_cell_length_c  11.170(6)
_cell_angle_alpha  90.
_cell_angle_beta  90.
_cell_angle_gamma  90.
_cell_volume  1815
_cell_formula_units_Z  8
_cell_measurement_temperature  293
_exptl_crystal_density_diffrn  1.42
_refine_ls_R_factor_obs  0.065
_refine_ls_wR_factor_obs  0.066
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
  S1 -.0192(3)  .34416(9) .7776(2)  .1070(10)
  S2 .07723(16) .48964(5) .78663(10) .0510(10)
  O .1032(5) .6261(2) .7193(3) .082(2)
  C1 -.0190(9) .2738(3) .8327(7) .114(5)
  C2 .0679(9) .2696(3) .9351(6) .109(5)
  C3 .1412(5) .3242(2) .9792(3) .055(2)
  C4 .0966(6) .3738(2) .8898(4) .055(3)
  C5 .1449(6) .4380(2) .8956(4) .044(2)
  C6 .2437(7) .4670(2) .9815(4) .057(3)
  C7 .2636(7) .5303(2) .9603(4) .060(3)
  C8 .1810(6) .5497(2) .8583(4) .048(2)
  C9 .1743(7) .6115(2) .8116(4) .065(3)
  H1 -.069 .236 .806 ?
  H2 .074 .231 .978 ?
  H3 .214 .330 1.052 ?
  H6 .290 .447 1.051 ?
  H7 .324 .557 1.012 ?
  H9 .249 .642 .853 ?
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 . . 1.645(7) yes
  S2 C5 . . 1.729(4) yes
  O C9 . . 1.203(6) yes
  C2 C3 . . 1.395(7) yes
  C4 C5 . . 1.442(6) yes
  C6 C7 . . 1.400(7) yes
  C8 C9 . . 1.440(6) yes
  S1 C4 . . 1.654(5) yes
  S2 C8 . . 1.715(4) yes
  C1 C2 . . 1.320(10) yes
  C3 C4 . . 1.504(6) yes
  C5 C6 . . 1.365(6) yes
  C7 C8 . . 1.362(6) yes
_cod_database_code 2010286