#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2011827.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_2011827
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2001
_journal_volume  57
_journal_page_first  315
_journal_page_last  316
_publ_section_title
;
Hydrogen bonding in C-methylated nitroanilines: the three-dimensional
framework structure of 2-methyl-4-nitroaniline
;
_space_group_IT_number           9
_symmetry_space_group_name_Hall  'I -2ya'
_symmetry_space_group_name_H-M   'I 1 a 1'
_[local]_cod_cif_authors_sg_H-M  'I a'
loop_
_publ_author_name
  'Ferguson, George'
  'Glidewell, Christopher'
  'Low, John N.'
  'Skakle, Janet M. S.'
  'Wardell, James L.'
_chemical_formula_moiety  'C7 H8 N2 O2'
_chemical_formula_sum  'C7 H8 N2 O2'
_chemical_formula_weight  152.15
_symmetry_cell_setting  monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  'x+1/2, -y, z'
  'x+1/2, y+1/2, z+1/2'
  'x+1, -y+1/2, z+1/2'
_cell_length_a  7.6113(5)
_cell_length_b  11.6304(7)
_cell_length_c  8.2286(5)
_cell_angle_alpha  90.00
_cell_angle_beta  94.050(2)
_cell_angle_gamma  90.00
_cell_volume  726.60(8)
_cell_formula_units_Z  4
_cell_measurement_temperature  150(2)
_exptl_crystal_density_diffrn  1.391
_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  .9082(2)  .07296(16)  .7383(2)  .0344(4) Uani d . 1 . . C
  C2  .8859(2)  -.04640(14)  .71078(18)  .0337(4) Uani d . 1 . . C
  C3  .8083(3)  -.08360(15)  .5633(2)  .0360(4) Uani d . 1 . . C
  C4  .7538(2)  -.00392(17)  .44279(18)  .0352(4) Uani d . 1 . . C
  C5  .7736(3)  .11337(16)  .4687(2)  .0405(4) Uani d . 1 . . C
  C6  .8508(3)  .15102(16)  .6156(2)  .0399(4) Uani d . 1 . . C
  N1  .9814(3)  .11329(15)  .8825(2)  .0478(4) Uani d . 1 . . N
  C7  .9475(3)  -.13003(19)  .8422(3)  .0465(5) Uani d . 1 . . C
  N2  .6745(2)  -.04422(15)  .29017(18)  .0463(4) Uani d . 1 . . N
  O1  .6538(3)  -.14825(15)  .2675(2)  .0621(5) Uani d . 1 . . O
  O2  .6279(4)  .02700(18)  .1852(2)  .0811(7) Uani d . 1 . . O
  H3  .7922  -.1618  .5440  .043 Uiso calc R 1 . . H
  H5  .7354  .1657  .3883  .049 Uiso calc R 1 . . H
  H6  .8652  .2295  .6338  .048 Uiso calc R 1 . . H
  H1A  .9923  .1861  .8981  .057 Uiso calc R 1 . . H
  H1B 1.0168  .0660  .9582  .057 Uiso calc R 1 . . H
  H7A  .9344  -.2071  .8015  .070 Uiso calc R 1 . . H
  H7B  .8782  -.1206  .9344  .070 Uiso calc R 1 . . H
  H7C 1.0692  -.1157  .8747  .070 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  .0390(9)  .0353(8)  .0284(7)  -.0033(7)  -.0018(6)  -.0021(6)
  C2  .0384(10)  .0309(8)  .0310(8)  -.0026(6)  -.0023(6)  .0024(5)
  C3  .0448(9)  .0310(7)  .0312(7)  -.0022(7)  -.0055(6)  -.0015(6)
  C4  .0433(9)  .0355(8)  .0255(6)  -.0017(6)  -.0063(6)  -.0026(5)
  C5  .0518(11)  .0358(9)  .0327(8)  .0002(7)  -.0051(7)  .0050(6)
  C6  .0557(11)  .0299(8)  .0330(8)  -.0019(7)  -.0046(7)  -.0013(6)
  N1  .0676(12)  .0397(9)  .0341(8)  -.0040(8)  -.0107(7)  -.0052(6)
  C7  .0579(12)  .0408(9)  .0387(9)  -.0025(8)  -.0119(8)  .0097(7)
  N2  .0584(11)  .0479(10)  .0304(8)  -.0021(8)  -.0121(7)  -.0046(6)
  O1  .0877(12)  .0457(8)  .0497(8)  -.0066(8)  -.0182(8)  -.0136(7)
  O2  .132(2)  .0645(12)  .0408(9)  -.0039(12)  -.0375(10)  .0062(8)
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 . 1.415(2) y
  C2 C3 . 1.381(2) y
  C3 C4 . 1.398(2) y
  C3 H3 .  .9300 no
  C4 C5 . 1.387(3) y
  C5 C6 . 1.377(3) y
  C5 H5 .  .9300 no
  C6 C1 . 1.405(2) y
  C6 H6 .  .9300 no
  C1 N1 . 1.358(2) y
  C4 N2 . 1.433(2) y
  N2 O1 . 1.233(2) y
  N2 O2 . 1.231(2) y
  C2 C7 . 1.505(2) y
  N1 H1A .  .8600 no
  N1 H1B .  .8600 no
  C7 H7A .  .9600 no
  C7 H7B .  .9600 no
  C7 H7C .  .9600 no
_cod_database_code 2011827