#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2012843.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_2012843
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2002
_journal_volume  58
_journal_page_first  o373
_journal_page_last  o375
_publ_section_title
;
4,7-Diiodo-2,1,3-benzothiadiazole and
7,7'-diiodo-4,4'-bis(2,1,3-benzothiadiazole)
;
loop_
_publ_author_name
  'Tomura, Masaaki'
  'Akhtaruzzaman, Md.'
  'Suzuki, Kazuharu'
  'Yamashita, Yoshiro'
_chemical_formula_moiety  'C6 H2 I2 N2 S'
_chemical_formula_sum  'C6 H2 I2 N2 S'
_chemical_formula_weight  387.96
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'P 21/a'
_symmetry_space_group_name_Hall  '-P 2yab'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, y+1/2, -z'
  '-x, -y, -z'
  'x-1/2, -y-1/2, z'
_cell_length_a  11.0515(17)
_cell_length_b  18.2104(12)
_cell_length_c  4.3441(11)
_cell_angle_alpha  90
_cell_angle_beta  90.47(2)
_cell_angle_gamma  90
_cell_volume  874.2(3)
_cell_formula_units_Z  4
_cell_measurement_temperature  296(2)
_exptl_crystal_density_diffrn  2.948
_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
  I1 0.92875(3) 0.860970(10)
  0.97967(6) 0.04361(10) Uani d . 1 . . I
  I2 0.70115(2) 0.526290(10)
  0.43698(6) 0.04253(10) Uani d . 1 . . I
  S1 1.05020(9) 0.60054(5) 1.0837(3) 0.0431(2) Uani d . 1 . . S
  N1 1.0228(3) 0.68765(16) 1.0701(8) 0.0372(7) Uani d . 1 . . N
  N2 0.9411(3) 0.56889(17) 0.8728(8) 0.0363(7) Uani d . 1 . . N
  C1 0.8637(3) 0.76214(18) 0.8123(8) 0.0302(7) Uani d . 1 . . C
  C2 0.9233(3) 0.69599(19) 0.8924(8) 0.0291(7) Uani d . 1 . . C
  C3 0.8763(3) 0.62727(19) 0.7799(8) 0.0294(7) Uani d . 1 . . C
  C4 0.7709(3) 0.6262(2) 0.5881(8) 0.0327(7) Uani d . 1 . . C
  C5 0.7181(3) 0.6910(2) 0.5131(9) 0.0371(8) Uani d . 1 . . C
  H5 0.6502 0.6911 0.3854 0.045 Uiso calc R 1 . . H
  C6 0.7642(3) 0.7589(2) 0.6253(9) 0.0360(8) Uani d . 1 . . C
  H6 0.7254 0.8022 0.5695 0.043 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
  I1 0.05485(18) 0.02726(14) 0.04851(16) -0.00099(10) -0.01303(12)
  -0.00163(10)
  I2 0.04839(16) 0.03278(14) 0.04626(16) -0.00796(10) -0.00983(11)
  -0.00278(10)
  S1 0.0381(5) 0.0333(5) 0.0577(6) 0.0041(4) -0.0156(4) 0.0038(4)
  N1 0.0369(16) 0.0250(14) 0.0496(18) 0.0003(12) -0.0107(13) 0.0003(13)
  N2 0.0356(16) 0.0291(15) 0.0442(17) -0.0006(12) -0.0053(13) 0.0028(13)
  C1 0.0338(17) 0.0211(15) 0.0357(17) -0.0016(12) -0.0021(13) 0.0000(13)
  C2 0.0303(16) 0.0245(15) 0.0325(16) -0.0003(13) -0.0018(13) 0.0021(13)
  C3 0.0285(16) 0.0279(16) 0.0318(16) 0.0004(13) -0.0005(13) 0.0027(13)
  C4 0.0354(18) 0.0312(17) 0.0316(16) -0.0066(14) -0.0026(14) 0.0019(14)
  C5 0.0324(18) 0.0381(19) 0.0406(19) -0.0043(15) -0.0127(15) 0.0021(16)
  C6 0.0372(18) 0.0269(17) 0.0437(19) 0.0023(14) -0.0069(15) 0.0046(15)
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
  I1 C1 . 2.068(3) yes
  I2 C4 . 2.080(4) yes
  S1 N1 . 1.616(3) yes
  S1 N2 . 1.615(3) yes
  N1 C2 . 1.347(4) yes
  N2 C3 . 1.342(4) yes
  C1 C6 . 1.363(5) yes
  C1 C2 . 1.415(5) yes
  C2 C3 . 1.439(5) yes
  C3 C4 . 1.427(5) yes
  C4 C5 . 1.355(5) yes
  C5 C6 . 1.421(5) yes
  C5 H5 . 0.9300 no
  C6 H6 . 0.9300 no