#------------------------------------------------------------------------------
#$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/01/31/2013126.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_2013126
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2003
_journal_volume  59
_journal_page_first  o65
_journal_page_last  o67
_publ_section_title
;
Secondary interactions in 3-iodo-1-nitrobenzene and 3-iodo-1,5-dinitrobenzene
;
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_[local]_cod_cif_authors_sg_H-M  'C 2/c'
loop_
_publ_author_name
  'Merz, Klaus'
_chemical_name_common  '3-Iodo-5-dinitro-benzene'
_chemical_formula_moiety  'C6 H3 I1 N2 O4'
_chemical_formula_sum            'C6 H3 I N2 O4'
_[local]_cod_chemical_formula_sum_orig 'C6 H3 I1 N2 O4'
_chemical_formula_weight  294.00
_symmetry_cell_setting  monoclinic
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  13.842(9)
_cell_length_b  8.164(5)
_cell_length_c  15.288(9)
_cell_angle_alpha  90
_cell_angle_beta  101.766(12)
_cell_angle_gamma  90
_cell_volume  1691.2(18)
_cell_formula_units_Z  8
_cell_measurement_temperature  213(2)
_exptl_crystal_density_diffrn  2.309
_diffrn_ambient_temperature  213(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 0.100566(19) 0.80925(3) 0.380331(14) 0.03627(11) Uani d . 1 . . I
  O1 0.1019(3) 0.6800(4) 0.80264(19) 0.0559(9) Uani d . 1 . . O
  C1 0.1186(3) 0.6743(4) 0.6559(2) 0.0287(7) Uani d . 1 . . C
  C2 0.1089(3) 0.7634(4) 0.5773(2) 0.0270(7) Uani d . 1 . . C
  H2A 0.0980 0.8771 0.5763 0.032 Uiso calc R 1 . . H
  C3 0.1158(3) 0.6784(4) 0.5002(2) 0.0259(7) Uani d . 1 . . C
  N1 0.1096(3) 0.7627(5) 0.7376(2) 0.0435(9) Uani d . 1 . . N
  C6 0.1357(3) 0.5090(5) 0.6610(2) 0.0304(8) Uani d . 1 . . C
  H6A 0.1422 0.4513 0.7151 0.036 Uiso calc R 1 . . H
  O3 0.1861(3) 0.1901(4) 0.6581(3) 0.0648(11) Uani d . 1 . . O
  C4 0.1326(3) 0.5120(5) 0.5017(2) 0.0295(7) Uani d . 1 . . C
  H4A 0.1370 0.4547 0.4493 0.035 Uiso calc R 1 . . H
  O2 0.1094(4) 0.9105(5) 0.7352(2) 0.0717(12) Uani d . 1 . . O
  N2 0.1617(3) 0.2547(5) 0.5853(3) 0.0412(8) Uani d . 1 . . N
  C5 0.1427(3) 0.4324(4) 0.5828(2) 0.0294(7) Uani d . 1 . . C
  O4 0.1494(4) 0.1813(4) 0.5149(3) 0.0734(13) Uani d . 1 . . O
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 0.04522(17) 0.04186(17) 0.02156(12) -0.00267(12) 0.00645(10) 0.00836(9)
  O1 0.070(2) 0.077(3) 0.0245(13) 0.0093(19) 0.0184(14) 0.0080(13)
  C1 0.0337(18) 0.035(2) 0.0190(14) -0.0019(16) 0.0084(13) -0.0003(12)
  C2 0.0361(19) 0.0202(16) 0.0265(15) -0.0005(15) 0.0110(14) 0.0029(12)
  C3 0.0287(16) 0.0291(18) 0.0202(14) -0.0019(15) 0.0057(12) 0.0030(12)
  N1 0.060(2) 0.052(2) 0.0208(14) 0.001(2) 0.0134(15) -0.0031(14)
  C6 0.0321(18) 0.0319(19) 0.0276(16) -0.0008(16) 0.0069(14) 0.0098(13)
  O3 0.083(3) 0.0376(19) 0.070(2) 0.0053(19) 0.006(2) 0.0210(15)
  C4 0.0335(18) 0.0285(18) 0.0272(16) -0.0010(16) 0.0078(13) -0.0034(13)
  O2 0.133(4) 0.044(2) 0.0466(18) -0.009(2) 0.040(2) -0.0178(15)
  N2 0.0399(19) 0.0253(16) 0.058(2) 0.0007(16) 0.0086(16) 0.0019(16)
  C5 0.0307(17) 0.0238(17) 0.0325(17) -0.0018(16) 0.0038(13) 0.0058(13)
  O4 0.118(4) 0.0310(18) 0.069(3) 0.008(2) 0.014(2) -0.0094(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 C3 . 2.094(3) yes
  O1 N1 . 1.225(5) yes
  C1 C6 . 1.370(5) ?
  C1 C2 . 1.388(5) ?
  C1 N1 . 1.470(5) yes
  C2 C3 . 1.388(5) ?
  C2 H2A . 0.9400 ?
  C3 C4 . 1.377(5) ?
  N1 O2 . 1.207(6) yes
  C6 C5 . 1.370(5) ?
  C6 H6A . 0.9400 ?
  O3 N2 . 1.215(5) yes
  C4 C5 . 1.383(5) ?
  C4 H4A . 0.9400 ?
  N2 O4 . 1.213(5) yes
  N2 C5 . 1.473(5) yes
_cod_database_code 2013126