#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2012272.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_2012272
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2001
_journal_volume  57
_journal_page_first  1212
_journal_page_last  1214
_publ_section_title
;
4-Iodo-2-methyl-5-nitroaniline exhibits neither strong hydrogen
bonding nor intermolecular I...nitro interactions
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/n'
loop_
_publ_author_name
  'Garden, Simon J.'
  'Glidewell, Christopher'
  'Low, John N.'
  'McWilliam, Susan A.'
  'Pinto, Angelo C.'
  'Skakle, Janet M. S.'
  'Torres, Jose C.'
  'Wardell, James L.'
_chemical_formula_moiety  'C7 H7 I N2 O2'
_chemical_formula_sum  'C7 H7 I N2 O2'
_chemical_formula_iupac  'C7 H7 I N2 O2'
_chemical_formula_weight  278.05
_chemical_melting_point  378
_symmetry_cell_setting  monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x+1/2, -y+1/2, z+1/2'
_cell_length_a  13.5264(7)
_cell_length_b  4.2773(2)
_cell_length_c  16.3725(8)
_cell_angle_alpha  90
_cell_angle_beta  109.8350(10)
_cell_angle_gamma  90
_cell_volume  891.06(8)
_cell_formula_units_Z  4
_cell_measurement_temperature  150(2)
_exptl_crystal_density_diffrn  2.073
_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
  C1  .2051(2)  .3105(8)  -.13103(19)  .0379(6) Uani d . 1 . . C
  C2  .1255(2)  .4752(8)  -.1124(2)  .0409(6) Uani d . 1 . . C
  C3  .1456(2)  .5994(8)  -.0304(2)  .0414(6) Uani d . 1 . . C
  C4  .2426(2)  .5756(7)  .03505(19)  .0377(6) Uani d . 1 . . C
  C5  .3211(2)  .4137(8)  .01510(18)  .0371(6) Uani d . 1 A . C
  C6  .3035(3)  .2823(8)  -.0657(2)  .0405(7) Uani d . 1 . . C
  N1  .1888(3)  .1926(8)  -.2136(2)  .0528(8) Uani d . 1 . . N
  C7  .0187(3)  .5155(12)  -.1811(3)  .0615(10) Uani d . 1 . . C
  I1  .253476(19)  .78094(6)  .153999(14)  .04779(10) Uani d . 1 . . I
  N2  .4275(2)  .3717(9)  .07844(18)  .0486(7) Uani d . 1 . . N
  O1A  .4656(6)  .570(3)  .1318(5)  .072(2) Uani d P  .50 A 1 O
  O2A  .4692(5)  .1125(19)  .0764(4)  .0672(17) Uani d P  .50 A 1 O
  O1B  .4447(6)  .437(3)  .1538(5)  .071(2) Uani d P  .50 A 2 O
  O2B  .4984(5)  .299(2)  .0523(6)  .079(2) Uani d P  .50 A 2 O
  H3  .0917  .7038  -.0186  .050 Uiso calc R 1 . . H
  H6  .3572  .1743  -.0768  .049 Uiso calc R 1 . . H
  H11  .2393  .1013  -.2249  .063 Uiso calc R 1 . . H
  H12  .1282  .2109  -.2534  .063 Uiso calc R 1 . . H
  H71  -.0155  .3160  -.1945  .092 Uiso calc R 1 . . H
  H72  .0267  .6024  -.2326  .092 Uiso calc R 1 . . H
  H73  -.0231  .6539  -.1600  .092 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
  C1  .0405(14)  .0444(16)  .0263(13)  -.0061(12)  .0079(11)  .0018(11)
  C2  .0342(13)  .0506(17)  .0324(14)  -.0021(12)  .0039(11)  .0055(12)
  C3  .0368(14)  .0484(17)  .0377(15)  .0030(13)  .0111(12)  .0041(13)
  C4  .0420(14)  .0405(15)  .0301(13)  -.0026(12)  .0116(11)  .0032(11)
  C5  .0326(13)  .0453(16)  .0291(12)  -.0029(11)  .0047(10)  .0057(12)
  C6  .0360(14)  .0494(17)  .0341(15)  .0016(12)  .0094(12)  .0021(12)
  N1  .0499(16)  .073(2)  .0305(14)  -.0046(14)  .0066(12)  -.0095(13)
  C7  .0405(17)  .082(3)  .049(2)  .0037(18)  -.0017(14)  .002(2)
  I1  .05915(16)  .05196(15)  .03392(13)  -.00600(9)  .01796(10)  -.00378(8)
  N2  .0399(14)  .0678(19)  .0320(13)  .0011(14)  .0043(11)  .0027(13)
  O1A  .040(3)  .116(8)  .050(5)  -.012(4)  .003(3)  -.026(5)
  O2A  .050(3)  .086(5)  .056(3)  .024(3)  .006(3)  .009(3)
  O1B  .050(4)  .108(8)  .040(4)  .012(4)  -.003(3)  -.003(4)
  O2B  .037(3)  .126(7)  .068(5)  .007(3)  .010(3)  -.012(4)
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
  C1 C2 . 1.405(5) y
  C2 C3 . 1.382(5) y
  C3 C4 . 1.387(4) y
  C4 C5 . 1.396(4) y
  C5 C6 . 1.382(5) y
  C6 C1 . 1.401(4) y
  C2 C7 . 1.510(4) y
  C4 I1 . 2.095(3) y
  C1 N1 . 1.388(4) y
  C5 N2 . 1.472(4) y
  N2 O1A . 1.202(9) y
  N2 O1B . 1.208(8) y
  N2 O2A . 1.250(8) y
  N2 O2B . 1.217(8) y
  C3 H3 .  .9300 no
  C6 H6 .  .9300 no
  N1 H11 .  .8600 no
  N1 H12 .  .8600 no
  C7 H71 .  .9600 no
  C7 H72 .  .9600 no
  C7 H73 .  .9600 no
_cod_database_code 2012272