#------------------------------------------------------------------------------
#$Date: 2010-01-30 14:59:17 +0100 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2012844.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_2012844
_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  'C12 H4 I2 N4 S2'
_chemical_formula_sum  'C12 H4 I2 N4 S2'
_chemical_formula_weight  522.11
_chemical_melting_point  311
_symmetry_cell_setting  orthorhombic
_symmetry_space_group_name_H-M  'F d d 2'
_symmetry_space_group_name_Hall  'F 2 -2d'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, -y, z'
  '-x+1/4, y+1/4, z+1/4'
  'x+1/4, -y+1/4, z+1/4'
  'x, y+1/2, z+1/2'
  '-x, -y+1/2, z+1/2'
  '-x+1/4, y+3/4, z+3/4'
  'x+1/4, -y+3/4, z+3/4'
  'x+1/2, y, z+1/2'
  '-x+1/2, -y, z+1/2'
  '-x+3/4, y+1/4, z+3/4'
  'x+3/4, -y+1/4, z+3/4'
  'x+1/2, y+1/2, z'
  '-x+1/2, -y+1/2, z'
  '-x+3/4, y+3/4, z+1/4'
  'x+3/4, -y+3/4, z+1/4'
_cell_length_a  20.892(14)
_cell_length_b  33.38(2)
_cell_length_c  3.942(3)
_cell_angle_alpha  90
_cell_angle_beta  90
_cell_angle_gamma  90
_cell_volume  2749(3)
_cell_formula_units_Z  8
_cell_measurement_temperature  296(2)
_exptl_crystal_density_diffrn  2.523
_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 0.17133(4) 0.08701(2) 0.7312(2) 0.0485(4) Uani d . 1 . . I
  S1 0.07266(13) 0.21576(9) 1.0625(9) 0.0386(9) Uani d . 1 . . S
  N1 0.0992(4) 0.1722(3) 0.967(4) 0.034(2) Uani d . 1 . . N
  N2 0.1327(4) 0.2431(2) 0.949(3) 0.0285(19) Uani d . 1 . . N
  C1 0.1995(5) 0.1463(3) 0.708(3) 0.025(2) Uani d . 1 . . C
  C2 0.1575(5) 0.1771(3) 0.839(3) 0.025(2) Uani d . 1 . . C
  C3 0.1774(5) 0.2185(3) 0.824(3) 0.025(2) Uani d . 1 . . C
  C4 0.2387(4) 0.2293(3) 0.695(3) 0.025(2) Uani d . 1 . . C
  C5 0.2763(5) 0.1985(3) 0.577(3) 0.026(2) Uani d . 1 . . C
  H5 0.3163 0.2044 0.4862 0.031 Uiso calc R 1 . . H
  C6 0.2561(6) 0.1580(3) 0.588(4) 0.039(4) Uani d . 1 . . C
  H6 0.2840 0.1384 0.5073 0.047 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 0.0454(5) 0.0290(4) 0.0710(7) -0.0053(3) 0.0004(5) -0.0047(4)
  S1 0.0267(13) 0.0337(14) 0.055(3) -0.0008(10) 0.0127(13) -0.0007(13)
  N1 0.032(4) 0.029(4) 0.041(6) -0.003(3) 0.015(5) -0.006(6)
  N2 0.025(4) 0.022(4) 0.038(5) -0.004(3) 0.004(4) -0.007(4)
  C1 0.030(5) 0.020(4) 0.027(6) 0.002(3) 0.001(4) -0.003(4)
  C2 0.017(4) 0.020(4) 0.038(7) -0.001(3) -0.003(4) -0.002(4)
  C3 0.025(5) 0.015(4) 0.035(7) 0.002(3) 0.009(4) 0.001(4)
  C4 0.018(4) 0.022(5) 0.036(6) -0.002(3) -0.009(4) -0.006(5)
  C5 0.026(5) 0.027(5) 0.025(6) 0.000(4) 0.007(4) -0.002(4)
  C6 0.026(5) 0.019(5) 0.073(11) 0.000(4) -0.004(5) -0.011(5)
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 . 2.065(9) yes
  S1 N1 . 1.599(9) yes
  S1 N2 . 1.616(9) yes
  N1 C2 . 1.331(13) yes
  N2 C3 . 1.337(13) yes
  C1 C6 . 1.332(16) yes
  C1 C2 . 1.446(14) yes
  C2 C3 . 1.445(13) yes
  C3 C4 . 1.423(13) yes
  C4 C5 . 1.376(14) yes
  C4 C4 14 1.462(18) yes
  C5 C6 . 1.417(15) yes
  C5 H5 . 0.9300 no
  C6 H6 . 0.9300 no
_cod_database_code 2012844