#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2011753.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_2011753
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2001
_journal_volume  57
_journal_page_first  197
_journal_page_last  198
_publ_section_title
;
4,4'-Bis(2-pyridyl)-3,3'-bis(1,2,5-thiadiazole)
;
loop_
_publ_author_name
  'Richardson, Chris'
  'Steel, Peter J.'
_chemical_formula_moiety  'C14 H8 N6 S2'
_chemical_formula_sum  'C14 H8 N6 S2'
_chemical_formula_weight  324.38
_symmetry_cell_setting  Triclinic
_symmetry_space_group_name_H-M  'P -1'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, -y, -z'
_cell_length_a  6.330(5)
_cell_length_b  9.007(7)
_cell_length_c  12.250(10)
_cell_angle_alpha  84.427(9)
_cell_angle_beta  85.113(9)
_cell_angle_gamma  79.425(9)
_cell_volume  681.6(9)
_cell_formula_units_Z  2
_cell_measurement_temperature  163(2)
_exptl_crystal_density_diffrn  1.580
_diffrn_ambient_temperature  163(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
  S1 1.02092(10) 1.47534(6)  .65833(4)  .02750(17) Uani d . 1 . . S
  N2 1.1480(3) 1.4958(2)  .76517(14)  .0262(4) Uani d . 1 . . N
  C3 1.2951(4) 1.5803(2)  .73078(16)  .0221(5) Uani d . 1 . . C
  C4 1.2979(3) 1.6236(2)  .61533(16)  .0215(5) Uani d . 1 . . C
  N5 1.1510(3) 1.57081(19)  .56533(14)  .0250(4) Uani d . 1 . . N
  S1' 1.71557(10) 1.59798(7)  .93400(5)  .03302(19) Uani d . 1 . . S
  N2' 1.6058(3) 1.5220(2)  .84172(14)  .0277(5) Uani d . 1 . . N
  C3' 1.4317(4) 1.6197(2)  .81288(16)  .0227(5) Uani d . 1 . . C
  C4' 1.3944(4) 1.7562(2)  .86977(17)  .0240(5) Uani d . 1 . . C
  N5' 1.5441(3) 1.7557(2)  .94043(14)  .0296(5) Uani d . 1 . . N
  N1" 1.5872(3) 1.7645(2)  .60468(14)  .0268(4) Uani d . 1 . . N
  C2" 1.4435(4) 1.7140(2)  .54934(17)  .0233(5) Uani d . 1 . . C
  C3" 1.4289(4) 1.7409(2)  .43606(17)  .0290(5) Uani d . 1 . . C
  H3" 1.3232 1.7044  .4006  .035 Uiso calc R 1 . . H
  C4" 1.5715(4) 1.8219(3)  .37657(19)  .0350(6) Uani d . 1 . . C
  H4" 1.5665 1.8418  .2992  .042 Uiso calc R 1 . . H
  C5" 1.7224(4) 1.8737(3)  .43202(19)  .0328(6) Uani d . 1 . . C
  H5" 1.8226 1.9297  .3932  .039 Uiso calc R 1 . . H
  C6" 1.7244(4) 1.8425(2)  .54456(19)  .0313(6) Uani d . 1 . . C
  H6" 1.8288 1.8782  .5816  .038 Uiso calc R 1 . . H
  N1"' 1.0419(3) 1.8628(2)  .80906(15)  .0279(4) Uani d . 1 . . N
  C2"' 1.2170(4) 1.8873(2)  .85649(16)  .0248(5) Uani d . 1 . . C
  C3"' 1.2279(4) 2.0274(2)  .89459(17)  .0281(5) Uani d . 1 . . C
  H3"' 1.3522 2.0413  .9279  .034 Uiso calc R 1 . . H
  C4"' 1.0552(4) 2.1448(3)  .88290(17)  .0317(6) Uani d . 1 . . C
  H4"' 1.0610 2.2411  .9069  .038 Uiso calc R 1 . . H
  C5"'  .8734(4) 2.1217(3)  .83603(18)  .0318(6) Uani d . 1 . . C
  H5"'  .7518 2.2003  .8282  .038 Uiso calc R 1 . . H
  C6"'  .8753(4) 1.9786(3)  .80072(17)  .0311(6) Uani d . 1 . . C
  H6"'  .7509 1.9621  .7688  .037 Uiso calc R 1 . . H
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  .0316(4)  .0315(3)  .0229(3)  -.0141(3)  -.0007(2)  -.0040(2)
  N2  .0324(12)  .0269(10)  .0217(10)  -.0116(9)  .0006(8)  -.0045(8)
  C3  .0258(13)  .0195(11)  .0214(11)  -.0053(9)  .0020(9)  -.0044(8)
  C4  .0226(12)  .0206(11)  .0216(11)  -.0035(9)  -.0008(9)  -.0039(8)
  N5  .0277(11)  .0277(10)  .0210(10)  -.0082(8)  -.0013(8)  -.0035(8)
  S1'  .0294(4)  .0440(4)  .0273(3)  -.0078(3)  -.0050(3)  -.0062(3)
  N2'  .0295(12)  .0337(11)  .0216(10)  -.0103(9)  .0000(8)  -.0033(8)
  C3'  .0276(13)  .0266(12)  .0153(11)  -.0116(10)  .0033(9)  .0003(9)
  C4'  .0277(13)  .0294(12)  .0173(11)  -.0139(10)  .0022(9)  -.0011(9)
  N5'  .0310(12)  .0399(12)  .0226(10)  -.0167(9)  -.0008(8)  -.0063(8)
  N1"  .0271(11)  .0289(10)  .0257(10)  -.0088(9)  .0000(8)  -.0036(8)
  C2"  .0263(13)  .0218(11)  .0215(11)  -.0050(9)  .0027(9)  -.0022(9)
  C3"  .0297(14)  .0335(13)  .0247(12)  -.0088(11)  -.0017(10)  -.0009(10)
  C4"  .0350(15)  .0395(14)  .0254(13)  -.0013(12)  .0050(11)  .0060(10)
  C5"  .0290(14)  .0304(13)  .0366(14)  -.0070(11)  .0109(11)  .0014(10)
  C6"  .0284(14)  .0297(13)  .0379(14)  -.0106(11)  .0005(11)  -.0049(10)
  N1"'  .0302(12)  .0299(10)  .0258(10)  -.0089(9)  -.0024(8)  -.0058(8)
  C2"'  .0317(14)  .0284(12)  .0160(11)  -.0120(10)  .0038(9)  -.0028(9)
  C3"'  .0386(15)  .0303(12)  .0195(12)  -.0172(11)  -.0007(10)  -.0027(9)
  C4"'  .0486(17)  .0258(12)  .0222(12)  -.0120(12)  .0014(11)  -.0025(9)
  C5"'  .0415(16)  .0285(13)  .0230(12)  -.0027(11)  .0019(11)  .0000(9)
  C6"'  .0316(15)  .0366(14)  .0262(13)  -.0086(11)  -.0020(10)  -.0021(10)
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 N5 . 1.6202(19) ?
  S1 N2 . 1.635(2) ?
  N2 C3 . 1.325(3) ?
  C3 C4 . 1.430(3) ?
  C3 C3' . 1.488(3) ?
  C4 N5 . 1.334(3) ?
  C4 C2" . 1.479(3) ?
  S1' N5' . 1.626(2) ?
  S1' N2' . 1.639(2) ?
  N2' C3' . 1.328(3) ?
  C3' C4' . 1.444(3) ?
  C4' N5' . 1.336(3) ?
  C4' C2"' . 1.479(3) ?
  N1" C6" . 1.343(3) ?
  N1" C2" . 1.346(3) ?
  C2" C3" . 1.393(3) ?
  C3" C4" . 1.380(3) ?
  C4" C5" . 1.388(3) ?
  C5" C6" . 1.381(3) ?
  N1"' C6"' . 1.343(3) ?
  N1"' C2"' . 1.356(3) ?
  C2"' C3"' . 1.402(3) ?
  C3"' C4"' . 1.381(3) ?
  C4"' C5"' . 1.386(3) ?
  C5"' C6"' . 1.396(3) ?