#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2013031.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_2013031
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2002
_journal_volume  58
_journal_page_first  o640
_journal_page_last  o641
_publ_section_title
;
3,6-Di(thiophen-2-yl)pyridazine
;
loop_
_publ_author_name
  'Ackers, Brian'
  'Blake, Alexander J.'
  'Hill, Stuart J.'
  'Hubberstey, Peter'
_chemical_name_common  3,6-Bis(thiophen-2-yl)pyridazine
_chemical_formula_moiety  'C12 H8 N2 S2'
_chemical_formula_sum  'C12 H8 N2 S2'
_chemical_formula_weight  244.32
_symmetry_cell_setting  orthorhombic
_symmetry_space_group_name_H-M  'P 21 21 21'
_symmetry_space_group_name_Hall  'P2ac2ab'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  'x+1/2, -y+1/2, -z'
  '-x, y+1/2, -z+1/2'
  '-x+1/2, -y, z+1/2'
_cell_length_a  5.6862(4)
_cell_length_b  13.0264(8)
_cell_length_c  15.563(2)
_cell_angle_alpha  90
_cell_angle_beta  90
_cell_angle_gamma  90
_cell_volume  1152.76(18)
_cell_formula_units_Z  4
_cell_measurement_temperature  298(2)
_exptl_crystal_density_diffrn  1.408
_diffrn_ambient_temperature  298(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
  N1 0.3116(3) 0.60713(16) 0.08830(13) 0.0553(5) Uani d . 1 . . N
  N2 0.3118(3) 0.69565(16) 0.13227(13) 0.0543(5) Uani d . 1 . . N
  C3 0.1187(4) 0.75376(16) 0.13489(13) 0.0471(5) Uani d . 1 . . C
  C4 -0.0883(4) 0.72428(18) 0.09355(15) 0.0521(6) Uani d . 1 . . C
  H4 -0.2225 0.7649 0.0965 0.063 Uiso calc R 1 . . H
  C5 -0.0889(4) 0.63475(19) 0.04888(15) 0.0524(6) Uani d . 1 . . C
  H5 -0.2237 0.6124 0.0207 0.063 Uiso calc R 1 . . H
  C6 0.1176(4) 0.57715(17) 0.04632(13) 0.0483(5) Uani d . 1 . . C
  C31 0.1391(4) 0.84939(18) 0.18317(13) 0.0498(5) Uani d . 1 . . C
  S32 0.38234(13) 0.87200(5) 0.24615(4) 0.0671(2) Uani d . 1 . . S
  C33 0.2787(5) 0.9894(2) 0.27552(18) 0.0725(8) Uani d . 1 . . C
  H33 0.3569 1.0335 0.3128 0.087 Uiso calc R 1 . . H
  C34 0.0705(5) 1.0111(2) 0.23855(17) 0.0694(8) Uani d . 1 . . C
  H34 -0.0107 1.0722 0.2470 0.083 Uiso calc R 1 . . H
  C35 -0.0102(4) 0.9311(2) 0.18584(16) 0.0599(7) Uani d . 1 . . C
  H35 -0.1514 0.9337 0.1558 0.072 Uiso calc R 1 . . H
  C61 0.1365(4) 0.48103(18) -0.00077(15) 0.0531(5) Uani d . 1 . . C
  S62 0.37223(14) 0.40039(6) 0.01553(5) 0.0761(2) Uani d . 1 . . S
  C63 0.2746(6) 0.3178(2) -0.0612(2) 0.0821(9) Uani d . 1 . . C
  H63 0.3512 0.2573 -0.0764 0.099 Uiso calc R 1 . . H
  C64 0.0717(6) 0.3505(2) -0.0977(2) 0.0773(8) Uani d . 1 . . C
  H64 -0.0068 0.3152 -0.1410 0.093 Uiso calc R 1 . . H
  C65 -0.0064(5) 0.4436(2) -0.06284(18) 0.0628(7) Uani d . 1 . . C
  H65 -0.1432 0.4765 -0.0806 0.075 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
  N1 0.0393(10) 0.0613(12) 0.0652(12) 0.0015(9) -0.0072(9) 0.0050(11)
  N2 0.0376(11) 0.0620(13) 0.0633(12) 0.0000(9) -0.0064(9) 0.0055(10)
  C3 0.0363(11) 0.0588(13) 0.0463(11) 0.0000(12) 0.0017(11) 0.0133(10)
  C4 0.0354(12) 0.0625(14) 0.0584(13) 0.0044(11) -0.0013(12) 0.0107(12)
  C5 0.0341(12) 0.0659(15) 0.0574(13) -0.0060(12) -0.0064(10) 0.0119(12)
  C6 0.0381(11) 0.0582(13) 0.0485(11) -0.0057(12) -0.0016(11) 0.0138(10)
  C31 0.0387(11) 0.0658(14) 0.0449(11) -0.0013(12) 0.0013(11) 0.0073(10)
  S32 0.0530(3) 0.0789(4) 0.0693(4) -0.0011(4) -0.0175(4) 0.0022(3)
  C33 0.0720(18) 0.086(2) 0.0594(16) -0.0028(16) -0.0042(14) -0.0115(15)
  C34 0.0666(18) 0.0801(18) 0.0615(16) 0.0107(14) 0.0080(14) -0.0154(14)
  C35 0.0453(13) 0.0809(18) 0.0535(14) 0.0086(13) 0.0002(11) -0.0036(13)
  C61 0.0447(12) 0.0572(13) 0.0573(13) -0.0053(12) -0.0004(13) 0.0122(11)
  S62 0.0662(4) 0.0741(4) 0.0880(5) 0.0164(4) -0.0144(4) -0.0033(4)
  C63 0.089(2) 0.0629(17) 0.095(2) 0.0041(16) 0.0030(19) -0.0075(16)
  C64 0.084(2) 0.0679(17) 0.0804(19) -0.0096(16) -0.0086(17) -0.0042(16)
  C65 0.0559(15) 0.0618(16) 0.0708(17) -0.0062(13) -0.0068(13) 0.0071(13)
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
  N1 C6 . 1.340(3) ?
  N1 N2 . 1.341(3) ?
  N2 C3 . 1.334(3) ?
  C3 C4 . 1.395(3) ?
  C3 C31 . 1.459(3) ?
  C4 C5 . 1.358(3) ?
  C5 C6 . 1.394(3) ?
  C6 C61 . 1.455(3) ?
  C31 C35 . 1.362(3) ?
  C31 S32 . 1.721(2) ?
  S32 C33 . 1.702(3) ?
  C33 C34 . 1.346(4) ?
  C34 C35 . 1.403(4) ?
  C61 C65 . 1.353(3) ?
  C61 S62 . 1.722(2) ?
  S62 C63 . 1.701(3) ?
  C63 C64 . 1.354(4) ?
  C64 C65 . 1.401(4) ?
  C4 H4 . 0.93 ?
  C5 H5 . 0.93 ?
  C33 H33 . 0.93 ?
  C34 H34 . 0.93 ?
  C35 H35 . 0.93 ?
  C63 H63 . 0.93 ?
  C64 H64 . 0.93 ?
  C65 H65 . 0.93 ?