#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2202158.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_2202158
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2003
_journal_volume  59
_journal_page_first  o34
_journal_page_last  o35
_publ_section_title
;
2,2'-[1,2-Phenylenebis(methylenethio)]bis(5-methyl-1,3,4-thiadiazole)
;
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_[local]_cod_cif_authors_sg_H-M  'C 2/c'
loop_
_publ_author_name
  'Yan Zheng'
  'Hai-Bo Liu'
_chemical_formula_moiety  'C14 H14 N4 S4'
_chemical_formula_sum  'C14 H14 N4 S4'
_chemical_formula_iupac  'C14 H14 N4 S4'
_chemical_formula_weight  366.53
_chemical_melting_point  .387E-305
_symmetry_cell_setting  Monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y, -z+1/2'
  'x+1/2, y+1/2, z'
  '-x+1/2, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x, -y, z-1/2'
  '-x+1/2, -y+1/2, -z'
  'x+1/2, -y+1/2, z-1/2'
_cell_length_a  18.100(10)
_cell_length_b  9.239(5)
_cell_length_c  11.216(6)
_cell_angle_alpha  90.00
_cell_angle_beta  114.764(8)
_cell_angle_gamma  90.00
_cell_volume  1703.3(16)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.429
_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
  C1 0.21874(17) 0.7285(3) 1.1845(3) 0.0698(7) Uani d . 1 . . C
  H1A 0.2591 0.7676 1.1591 0.105 Uiso calc R 1 . . H
  H1B 0.2430 0.7084 1.2770 0.105 Uiso calc R 1 . . H
  H1C 0.1755 0.7973 1.1651 0.105 Uiso calc R 1 . . H
  C2 0.18541(12) 0.5917(2) 1.1105(2) 0.0455(5) Uani d . 1 . . C
  C3 0.11765(12) 0.3706(2) 1.01993(18) 0.0389(5) Uani d . 1 . . C
  C4 0.08644(13) 0.1441(2) 0.8508(2) 0.0443(5) Uani d . 1 . . C
  H4A 0.0723 0.2155 0.7813 0.053 Uiso calc R 1 . . H
  H4B 0.1445 0.1261 0.8853 0.053 Uiso calc R 1 . . H
  C5 0.04034(11) 0.0062(2) 0.79752(18) 0.0370(4) Uani d . 1 . . C
  C6 0.07878(13) -0.1252(2) 0.8447(2) 0.0439(5) Uani d . 1 . . C
  H6 0.1320 -0.1260 0.9088 0.053 Uiso calc R 1 . . H
  C7 0.03924(13) -0.2548(2) 0.7977(2) 0.0483(5) Uani d . 1 . . C
  H7 0.0657 -0.3419 0.8307 0.058 Uiso calc R 1 . . H
  N1 0.20691(11) 0.5378(2) 1.02379(19) 0.0521(5) Uani d . 1 . . N
  N2 0.16765(10) 0.40861(19) 0.97010(17) 0.0471(4) Uani d . 1 . . N
  S1 0.11313(4) 0.48919(6) 1.13513(6) 0.05008(19) Uani d . 1 . . S
  S2 0.06020(4) 0.21166(6) 0.98111(6) 0.05084(19) Uani d . 1 . . S
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
  C1 0.0786(18) 0.0645(16) 0.0708(17) -0.0309(14) 0.0358(14) -0.0233(13)
  C2 0.0421(11) 0.0476(12) 0.0439(11) -0.0077(9) 0.0152(10) -0.0027(9)
  C3 0.0390(11) 0.0389(11) 0.0357(10) -0.0003(8) 0.0127(9) 0.0009(8)
  C4 0.0430(11) 0.0486(12) 0.0458(11) -0.0064(9) 0.0232(9) -0.0066(10)
  C5 0.0394(10) 0.0398(11) 0.0382(10) -0.0017(8) 0.0225(8) -0.0028(8)
  C6 0.0419(11) 0.0508(13) 0.0407(11) 0.0073(9) 0.0189(9) 0.0022(9)
  C7 0.0669(14) 0.0389(11) 0.0474(12) 0.0111(10) 0.0320(10) 0.0060(9)
  N1 0.0465(10) 0.0546(11) 0.0581(11) -0.0137(9) 0.0248(9) -0.0098(9)
  N2 0.0447(10) 0.0478(10) 0.0507(10) -0.0073(8) 0.0220(9) -0.0064(8)
  S1 0.0599(4) 0.0463(3) 0.0534(3) -0.0122(3) 0.0328(3) -0.0101(2)
  S2 0.0630(4) 0.0460(3) 0.0542(3) -0.0161(3) 0.0350(3) -0.0114(2)
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
  C1 C2 . 1.494(3) ?
  C2 N1 . 1.289(3) ?
  C2 S1 . 1.729(2) ?
  C3 N2 . 1.295(3) ?
  C3 S1 . 1.722(2) ?
  C3 S2 . 1.746(2) ?
  C4 C5 . 1.504(3) ?
  C4 S2 . 1.825(2) ?
  C5 C6 . 1.389(3) ?
  C5 C5 2_556 1.402(4) ?
  C6 C7 . 1.381(3) ?
  C7 C7 2_556 1.375(4) ?
  N1 N2 . 1.391(2) ?
_cod_database_code 2202158