#------------------------------------------------------------------------------
#$Date: 2009-11-16 03:43:51 +0200 (Mon, 16 Nov 2009) $
#$Revision: 853 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2013339.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_2013339
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2003
_journal_volume  59
_journal_page_first  o219
_journal_page_last  o220
_publ_section_title
;
2,2'-(1,2-Ethanediyldithio)bis(1,3-benzothiazole)
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/n'
loop_
_publ_author_name
  'Liu, Qingjian'
  'Shi, Daqing'
  'Ma, Chuanli'
  'Pan, Fengmei'
  'Qu, Rongjun'
  'Yu, Kaibei'
  'Xu, Jianhua'
_chemical_formula_moiety  'C16 H12 N2 S4'
_chemical_formula_sum  'C16 H12 N2 S4'
_chemical_formula_iupac  'C16 H12 N2 S4'
_chemical_formula_weight  360.52
_chemical_melting_point  '422-423'
_symmetry_cell_setting  'Monoclinic'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x-1/2, -y-1/2, z-1/2'
_cell_length_a  11.513(2)
_cell_length_b  10.711(2)
_cell_length_c  13.998(2)
_cell_angle_alpha  90
_cell_angle_beta  114.100(10)
_cell_angle_gamma  90
_cell_volume  1575.7(5)
_cell_formula_units_Z  4
_cell_measurement_temperature  296(2)
_exptl_crystal_density_diffrn  1.520
_diffrn_ambient_temperature  296(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 0.21696(5) 0.46192(5) 0.11324(4) 0.04871(17) Uani d . 1 . . S
  S2 0.23804(5) 0.59668(6) 0.30564(5) 0.05732(19) Uani d . 1 . . S
  S3 -0.06760(6) 0.66361(6) 0.41449(5) 0.05797(19) Uani d . 1 . . S
  S4 -0.06197(5) 0.80194(6) 0.59981(5) 0.05468(19) Uani d . 1 . . S
  N1 0.05754(15) 0.42452(15) 0.19951(12) 0.0430(4) Uani d . 1 . . N
  N2 0.11139(16) 0.83470(15) 0.52787(13) 0.0444(4) Uani d . 1 . . N
  C1 0.02168(18) 0.34570(18) 0.11272(15) 0.0388(5) Uani d . 1 . . C
  C2 -0.0795(2) 0.2617(2) 0.08144(18) 0.0506(6) Uani d . 1 . . C
  H2 -0.1302 0.2549 0.1187 0.061 Uiso calc R 1 . . H
  C3 -0.1032(2) 0.1890(2) -0.00576(19) 0.0589(6) Uani d . 1 . . C
  H3 -0.1702 0.1324 -0.0269 0.071 Uiso calc R 1 . . H
  C4 -0.0293(2) 0.1983(2) -0.06268(18) 0.0592(6) Uani d . 1 . . C
  H4 -0.0480 0.1485 -0.1215 0.071 Uiso calc R 1 . . H
  C5 0.0715(2) 0.2805(2) -0.03308(16) 0.0495(5) Uani d . 1 . . C
  H5 0.1212 0.2868 -0.0711 0.059 Uiso calc R 1 . . H
  C6 0.09675(18) 0.35346(18) 0.05516(15) 0.0386(5) Uani d . 1 . . C
  C7 0.15677(18) 0.48878(19) 0.20800(16) 0.0417(5) Uani d . 1 . . C
  C8 0.1441(2) 0.5911(2) 0.38309(16) 0.0566(6) Uani d . 1 . . C
  H8A 0.1181 0.5057 0.3862 0.068 Uiso calc R 1 . . H
  H8B 0.1964 0.6179 0.4539 0.068 Uiso calc R 1 . . H
  C9 0.0287(2) 0.6722(2) 0.33877(16) 0.0547(6) Uani d . 1 . . C
  H9A -0.0225 0.6468 0.2673 0.066 Uiso calc R 1 . . H
  H9B 0.0549 0.7580 0.3373 0.066 Uiso calc R 1 . . H
  C10 0.0090(2) 0.77261(19) 0.51278(16) 0.0432(5) Uani d . 1 . . C
  C11 0.14153(18) 0.91434(18) 0.61384(15) 0.0398(5) Uani d . 1 . . C
  C12 0.2446(2) 0.9947(2) 0.65147(17) 0.0496(5) Uani d . 1 . . C
  H12 0.3005 0.9996 0.6189 0.060 Uiso calc R 1 . . H
  C13 0.2634(2) 1.0674(2) 0.73778(18) 0.0560(6) Uani d . 1 . . C
  H13 0.3325 1.1216 0.7635 0.067 Uiso calc R 1 . . H
  C14 0.1802(2) 1.0607(2) 0.78669(17) 0.0569(6) Uani d . 1 . . C
  H14 0.1947 1.1102 0.8450 0.068 Uiso calc R 1 . . H
  C15 0.0768(2) 0.9822(2) 0.75050(17) 0.0548(6) Uani d . 1 . . C
  H15 0.0212 0.9784 0.7834 0.066 Uiso calc R 1 . . H
  C16 0.05743(19) 0.90868(19) 0.66356(16) 0.0430(5) Uani d . 1 . . C
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 0.0474(3) 0.0522(4) 0.0528(3) -0.0096(3) 0.0269(3) -0.0046(3)
  S2 0.0502(4) 0.0621(4) 0.0574(4) -0.0109(3) 0.0197(3) -0.0186(3)
  S3 0.0519(4) 0.0547(4) 0.0668(4) -0.0077(3) 0.0236(3) -0.0130(3)
  S4 0.0457(3) 0.0605(4) 0.0677(4) -0.0013(3) 0.0331(3) -0.0034(3)
  N1 0.0413(10) 0.0439(10) 0.0464(10) -0.0024(8) 0.0206(8) -0.0053(8)
  N2 0.0450(10) 0.0451(10) 0.0465(10) -0.0005(8) 0.0223(8) -0.0015(8)
  C1 0.0373(11) 0.0336(11) 0.0458(11) 0.0023(9) 0.0173(9) -0.0003(9)
  C2 0.0468(13) 0.0466(13) 0.0656(15) -0.0045(10) 0.0302(12) -0.0049(11)
  C3 0.0507(14) 0.0472(14) 0.0767(16) -0.0107(11) 0.0238(13) -0.0160(12)
  C4 0.0628(15) 0.0534(14) 0.0566(14) -0.0009(12) 0.0196(13) -0.0172(12)
  C5 0.0564(14) 0.0499(13) 0.0469(12) 0.0027(11) 0.0258(11) -0.0029(11)
  C6 0.0391(11) 0.0357(11) 0.0410(11) 0.0026(9) 0.0165(9) 0.0029(9)
  C7 0.0390(11) 0.0419(12) 0.0429(11) 0.0021(10) 0.0153(9) -0.0020(9)
  C8 0.0598(15) 0.0596(15) 0.0442(12) 0.0057(12) 0.0151(11) -0.0050(11)
  C9 0.0601(14) 0.0497(13) 0.0440(12) 0.0042(11) 0.0110(11) -0.0024(10)
  C10 0.0427(12) 0.0413(12) 0.0466(12) 0.0081(10) 0.0191(10) 0.0043(10)
  C11 0.0385(11) 0.0402(11) 0.0411(11) 0.0069(9) 0.0167(9) 0.0027(9)
  C12 0.0502(13) 0.0509(13) 0.0517(13) -0.0045(11) 0.0248(11) -0.0006(11)
  C13 0.0564(14) 0.0500(14) 0.0545(14) -0.0043(12) 0.0154(12) -0.0044(12)
  C14 0.0678(16) 0.0539(14) 0.0452(13) 0.0129(13) 0.0192(12) -0.0064(11)
  C15 0.0597(15) 0.0598(15) 0.0525(14) 0.0151(12) 0.0307(12) 0.0027(12)
  C16 0.0427(11) 0.0430(12) 0.0473(12) 0.0096(10) 0.0226(10) 0.0046(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 C6 . 1.734(2) yes
  S1 C7 . 1.753(2) yes
  S2 C7 . 1.742(2) yes
  S2 C8 . 1.818(2) yes
  S3 C10 . 1.744(2) yes
  S3 C9 . 1.822(2) yes
  S4 C16 . 1.730(2) yes
  S4 C10 . 1.750(2) yes
  N1 C7 . 1.297(2) yes
  N1 C1 . 1.396(2) yes
  N2 C10 . 1.294(3) yes
  N2 C11 . 1.398(2) yes
  C1 C2 . 1.393(3) no
  C1 C6 . 1.404(3) no
  C2 C3 . 1.378(3) no
  C2 H2 . 0.9300 no
  C3 C4 . 1.386(3) no
  C3 H3 . 0.9300 no
  C4 C5 . 1.379(3) no
  C4 H4 . 0.9300 no
  C5 C6 . 1.389(3) no
  C5 H5 . 0.9300 no
  C8 C9 . 1.494(3) no
  C8 H8A . 0.9700 no
  C8 H8B . 0.9700 no
  C9 H9A . 0.9700 no
  C9 H9B . 0.9700 no
  C11 C12 . 1.384(3) no
  C11 C16 . 1.406(3) no
  C12 C13 . 1.378(3) no
  C12 H12 . 0.9300 no
  C13 C14 . 1.388(3) no
  C13 H13 . 0.9300 no
  C14 C15 . 1.374(3) no
  C14 H14 . 0.9300 no
  C15 C16 . 1.389(3) no
  C15 H15 . 0.9300 no