#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2200031.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_2200031
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2001
_journal_volume  57
_journal_page_first  o70
_journal_page_last  o71
_publ_section_title
;
6-Amino-4-iminio-4H-1,3,5-dithiazole iodide
;
loop_
_publ_author_name
  'Lynch, Daniel E.'
  'McClenaghan, Ian'
_chemical_formula_moiety  'C3 H6 N3 S2 1+, I 1-'
_chemical_formula_sum  'C3 H6 I N3 S2'
_chemical_formula_iupac  'C3 H6 N3 S2 1+, I 1-'
_chemical_formula_weight  275.13
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'C 2/c'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y, -z+1/2'
  'x+1/2, y+1/2, z'
  '-x+1/2, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x, -y, z-1/2'
  '-x+1/2, -y+1/2, -z'
  'x+1/2, -y+1/2, z-1/2'
_cell_length_a  11.050(2)
_cell_length_b  18.964(4)
_cell_length_c  8.1307(16)
_cell_angle_alpha  90.00
_cell_angle_beta  108.87(3)
_cell_angle_gamma  90.00
_cell_volume  1612.2(6)
_cell_formula_units_Z  8
_cell_measurement_temperature  150(2)
_exptl_crystal_density_diffrn  2.267
_diffrn_ambient_temperature  150(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
  I1  .5000  .127771(16)  .2500  .01778(18) Uani d S 1 . . I
  I2  .0000  .10986(2)  .2500  .01743(18) Uani d S 1 . . I
  S1  .17012(7)  .19044(5)  .82791(10)  .0177(2) Uani d . 1 . . S
  C2  .3142(3)  .22011(17)  .7927(4)  .0158(6) Uani d . 1 . . C
  H21  .3122  .2722  .7829  .020 Uiso calc R 1 . . H
  H22  .3885  .2072  .8946  .020 Uiso calc R 1 . . H
  S3  .33490(7)  .18302(5)  .60085(10)  .0157(2) Uani d . 1 . . S
  C4  .3257(3)  .09344(18)  .6500(4)  .0136(6) Uani d . 1 . . C
  N41  .3741(3)  .05065(16)  .5627(3)  .0194(6) Uani d . 1 . . N
  H41  .371(3)  .012(2)  .576(5)  .016(9) Uiso d . 1 . . H
  H42  .415(4)  .066(3)  .488(5)  .041(12) Uiso d . 1 . . H
  N5  .2748(2)  .06531(14)  .7617(3)  .0157(5) Uani d . 1 . . N
  C6  .2010(3)  .09970(17)  .8345(4)  .0149(6) Uani d . 1 . . C
  N61  .1375(3)  .06203(17)  .9149(4)  .0194(6) Uani d . 1 . . N
  H61  .131(4)  .018(2)  .897(6)  .042(12) Uiso d . 1 . . H
  H62  .098(4)  .080(3)  .980(5)  .036(12) 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
  I1  .0276(3)  .0190(3)  .0091(2)  .000  .00924(17)  .000
  I2  .0201(2)  .0194(3)  .0158(2)  .000  .00999(15)  .000
  S1  .0187(4)  .0180(4)  .0190(4)  .0000(3)  .0095(3)  -.0039(3)
  C2  .0164(13)  .0184(14)  .0135(13)  -.0035(11)  .0062(10)  -.0004(11)
  S3  .0234(4)  .0159(4)  .0092(4)  -.0006(3)  .0072(3)  .0014(3)
  C4  .0129(13)  .0168(15)  .0098(13)  .0021(11)  .0017(10)  .0008(11)
  N41  .0274(14)  .0195(15)  .0152(12)  .0003(12)  .0123(10)  .0001(11)
  N5  .0194(10)  .0170(12)  .0127(11)  -.0008(11)  .0078(8)  .0016(10)
  C6  .0151(13)  .0174(16)  .0123(13)  -.0007(11)  .0046(10)  -.0011(12)
  N61  .0226(13)  .0211(14)  .0203(13)  -.0055(12)  .0150(11)  -.0030(12)
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 . 1.752(3) ?
  S1 C2 . 1.797(3) ?
  C2 S3 . 1.792(3) ?
  C2 H21 .  .99 ?
  C2 H22 .  .99 ?
  S3 C4 . 1.756(4) ?
  C4 N41 . 1.302(4) yes
  C4 N5 . 1.325(4) yes
  N41 H41 .  .74(4) ?
  N41 H42 .  .91(4) ?
  N5 C6 . 1.325(4) yes
  C6 N61 . 1.314(4) yes
  N61 H61 .  .85(5) ?
  N61 H62 .  .86(4) ?