#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2202112.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_2202112
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2003
_journal_volume  59
_journal_page_first  o356
_journal_page_last  o357
_publ_section_title
;
1,1'-(1,2-Ethanediyl)bis(2,3-dihydro-3-methyl-1H-imidazole-2-thione)
;
loop_
_publ_author_name
  'Qingjian Liu'
  'Daqing Shi'
  'Kaibei Yu'
  'Jianhua Xu'
_chemical_formula_moiety  'C10 H14 N4 S2'
_chemical_formula_sum  'C10 H14 N4 S2'
_chemical_formula_iupac  'C10 H14 N4 S2'
_chemical_formula_weight  254.37
_chemical_melting_point  '467-468.5'
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'
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  4.6670(10)
_cell_length_b  19.720(3)
_cell_length_c  7.0370(10)
_cell_angle_alpha  90.00
_cell_angle_beta  107.080(10)
_cell_angle_gamma  90.00
_cell_volume  619.0(2)
_cell_formula_units_Z  2
_cell_measurement_temperature  288(2)
_exptl_crystal_density_diffrn  1.365
_diffrn_ambient_temperature  288(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
  S 0.73870(16) 0.35819(4) 0.32720(10) 0.0483(3) Uani d . 1 . . S
  N1 1.0288(4) 0.35026(10) 0.7244(3) 0.0364(5) Uani d . 1 . . N
  N2 0.6764(4) 0.42550(10) 0.6515(3) 0.0351(5) Uani d . 1 . . N
  C1 0.8145(5) 0.37769(11) 0.5692(4) 0.0335(6) Uani d . 1 . . C
  C2 1.0220(7) 0.38040(13) 0.8990(4) 0.0477(7) Uani d . 1 . . C
  H2 1.1459 0.3701 1.0254 0.057 Uiso calc R 1 . . H
  C3 0.8064(6) 0.42695(14) 0.8548(4) 0.0466(7) Uani d . 1 . . C
  H3 0.7529 0.4553 0.9445 0.056 Uiso calc R 1 . . H
  C4 0.4371(5) 0.46939(11) 0.5390(4) 0.0400(6) Uani d . 1 . . C
  H4A 0.3183 0.4843 0.6235 0.048 Uiso calc R 1 . . H
  H4B 0.3071 0.4443 0.4285 0.048 Uiso calc R 1 . . H
  C5 1.2262(6) 0.29465(13) 0.7078(4) 0.0506(8) Uani d . 1 . . C
  H5A 1.1246 0.2523 0.7067 0.061 Uiso calc R 1 . . H
  H5B 1.4042 0.2958 0.8190 0.061 Uiso calc R 1 . . H
  H5C 1.2796 0.2993 0.5867 0.061 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
  S 0.0456(4) 0.0641(5) 0.0335(4) -0.0011(4) 0.0089(3) -0.0072(3)
  N1 0.0343(11) 0.0357(11) 0.0377(12) 0.0028(9) 0.0081(9) 0.0053(9)
  N2 0.0364(11) 0.0330(11) 0.0343(12) 0.0016(9) 0.0081(9) 0.0009(9)
  C1 0.0313(13) 0.0323(13) 0.0366(14) -0.0043(10) 0.0096(11) 0.0043(10)
  C2 0.0504(17) 0.0559(17) 0.0304(14) 0.0039(14) 0.0018(12) 0.0038(12)
  C3 0.0541(17) 0.0499(16) 0.0347(15) 0.0032(14) 0.0111(13) -0.0073(12)
  C4 0.0283(13) 0.0378(14) 0.0528(16) 0.0026(11) 0.0103(12) 0.0043(12)
  C5 0.0438(17) 0.0422(16) 0.066(2) 0.0083(13) 0.0163(15) 0.0104(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
  S C1 . 1.679(2) yes
  N1 C1 . 1.358(3) yes
  N1 C2 . 1.374(3) yes
  N1 C5 . 1.459(3) no
  N2 C1 . 1.364(3) yes
  N2 C3 . 1.381(3) yes
  N2 C4 . 1.451(3) yes
  C2 C3 . 1.329(4) yes
  C2 H2 . 0.9300 no
  C3 H3 . 0.9300 no
  C4 H4A . 0.9700 no
  C4 H4B . 0.9700 no
  C5 H5A . 0.9600 no
  C5 H5B . 0.9600 no
  C5 H5C . 0.9600 no