#------------------------------------------------------------------------------
#$Date: 2009-11-16 01:43:51 +0000 (Mon, 16 Nov 2009) $
#$Revision: 853 $
#$URL: svn://www.crystallography.net/cod/cif/2/2202121.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_2202121
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2003
_journal_volume  59
_journal_page_first  o453
_journal_page_last  o454
_publ_section_title
;
1,4-Bis(2-mercaptobenzothiazolyl)butane
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
loop_
_publ_author_name
  'Chunlong Chen'
  'Chengyong Su'
  'Huaxin Zhang'
  'Anwu Xu'
  'Beisheng Kang'
_chemical_formula_moiety  'C18 H16 N2 S4'
_chemical_formula_sum  'C18 H16 N2 S4'
_chemical_formula_iupac  'C18 H16 N2 S4'
_chemical_formula_weight  388.57
_symmetry_cell_setting  monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x, -y-1/2, z-1/2'
_cell_length_a  10.9072(18)
_cell_length_b  4.9003(8)
_cell_length_c  16.767(3)
_cell_angle_alpha  90
_cell_angle_beta  104.868(3)
_cell_angle_gamma  90
_cell_volume  866.2(2)
_cell_formula_units_Z  2
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.49
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 0.18452(6) 0.44087(13) 0.50542(4) 0.0512(2) Uani d . 1 . . S
  S2 0.06435(6) 0.06905(13) 0.60430(4) 0.0454(2) Uani d . 1 . . S
  N 0.30799(18) 0.1533(3) 0.64017(11) 0.0377(5) Uani d . 1 . . N
  C2 0.3415(3) 0.5880(5) 0.52488(19) 0.0483(7) Uani d . 1 . . C
  C1 0.4362(2) 0.4279(5) 0.49193(18) 0.0422(6) Uani d . 1 . . C
  C3 0.2027(2) 0.2190(4) 0.58924(14) 0.0371(6) Uani d . 1 . . C
  C4 0.2856(2) -0.0360(4) 0.69731(14) 0.0343(5) Uani d . 1 . . C
  C5 0.3778(3) -0.1570(5) 0.75961(15) 0.0425(6) Uani d . 1 . . C
  C6 0.3417(3) -0.3499(5) 0.80885(16) 0.0486(7) Uani d . 1 . . C
  C7 0.2159(3) -0.4198(5) 0.79782(17) 0.0510(7) Uani d . 1 . . C
  C8 0.1227(3) -0.3018(5) 0.73710(16) 0.0462(7) Uani d . 1 . . C
  C9 0.1582(2) -0.1086(4) 0.68654(13) 0.0351(5) Uani d . 1 . . C
  H1 0.462(2) -0.111(4) 0.7654(13) 0.043(7) Uiso d . 1 . . H
  H2 0.405(2) -0.434(4) 0.8495(14) 0.047(7) Uiso d . 1 . . H
  H3 0.198(2) -0.546(4) 0.8316(14) 0.050(7) Uiso d . 1 . . H
  H4 0.0397(19) -0.353(4) 0.7272(12) 0.033(6) Uiso d . 1 . . H
  H5 0.374(2) 0.621(4) 0.5844(14) 0.052(7) Uiso d . 1 . . H
  H6 0.325(2) 0.756(5) 0.4976(14) 0.062(8) Uiso d . 1 . . H
  H7 0.4468(18) 0.250(4) 0.5191(12) 0.038(6) Uiso d . 1 . . H
  H8 0.402(2) 0.398(4) 0.4328(14) 0.042(6) Uiso d . 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 0.0495(4) 0.0549(4) 0.0510(4) 0.0046(3) 0.0164(3) 0.0151(4)
  S2 0.0337(4) 0.0553(4) 0.0472(4) -0.0005(3) 0.0105(3) 0.0071(3)
  N 0.0353(12) 0.0392(11) 0.0401(12) -0.0015(9) 0.0121(10) 0.0001(10)
  C2 0.0632(19) 0.0383(15) 0.0494(18) -0.0044(14) 0.0256(15) -0.0014(15)
  C1 0.0548(18) 0.0344(14) 0.0427(16) -0.0051(12) 0.0217(14) -0.0024(13)
  C3 0.0397(15) 0.0367(13) 0.0379(13) 0.0015(11) 0.0155(12) -0.0012(11)
  C4 0.0367(14) 0.0330(12) 0.0347(13) -0.0002(11) 0.0117(11) -0.0049(11)
  C5 0.0360(16) 0.0464(15) 0.0441(15) 0.0017(13) 0.0082(13) 0.0007(13)
  C6 0.0513(19) 0.0510(16) 0.0414(16) 0.0081(14) 0.0079(14) 0.0051(14)
  C7 0.062(2) 0.0468(16) 0.0496(17) 0.0026(15) 0.0244(16) 0.0107(14)
  C8 0.0401(17) 0.0488(16) 0.0538(17) -0.0035(14) 0.0197(15) 0.0048(14)
  C9 0.0343(14) 0.0377(13) 0.0353(13) 0.0001(11) 0.0125(11) -0.0021(11)
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 C3 . 1.747(2) yes
  S1 C2 . 1.809(3) yes
  S2 C9 . 1.727(2) yes
  S2 C3 . 1.754(2) yes
  N C3 . 1.284(3) no
  N C4 . 1.400(3) no
  C2 C1 . 1.510(3) yes
  C2 H5 . 0.98(2) no
  C2 H6 . 0.94(2) no
  C1 C1 3_666 1.522(5) yes
  C1 H7 . 0.976(19) no
  C1 H8 . 0.98(2) no
  C4 C5 . 1.384(3) no
  C4 C9 . 1.399(3) no
  C5 C6 . 1.377(3) no
  C5 H1 . 0.93(2) no
  C6 C7 . 1.380(4) no
  C6 H2 . 0.93(2) no
  C7 C8 . 1.369(3) no
  C7 H3 . 0.89(2) no
  C8 C9 . 1.390(3) no
  C8 H4 . 0.913(19) no