#------------------------------------------------------------------------------
#$Date: 2011-09-17 23:27:16 +0300 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2012526.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_2012526
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2002
_journal_volume  58
_journal_page_first  o97
_journal_page_last  o99
_publ_section_title
;
Hydrogen bonding in C-substituted nitroanilines: molecular ladders
in 2-trifluoromethyl-4-nitroaniline and sheets of R~4~^4^(12) and
R~4~^4^(32) rings in 3-trifluoromethyl-4-nitroaniline
;
loop_
_publ_author_name
  'Glidewell, Christopher'
  'Low, John N.'
  'McWilliam, Susan A.'
  'Skakle, Janet M. S.'
  'Wardell, James L.'
_chemical_formula_moiety  'C7 H5 F3 N2 O2'
_chemical_formula_sum  'C7 H5 F3 N2 O2'
_chemical_formula_iupac  'C7 H5 F3 N2 O2'
_chemical_formula_weight  206.13
_symmetry_cell_setting  orthorhombic
_symmetry_space_group_name_H-M  'P n m a'
_symmetry_space_group_name_Hall  '-P 2ac 2n'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y+1/2, -z'
  'x+1/2, -y+1/2, -z+1/2'
  '-x+1/2, -y, z+1/2'
  '-x, -y, -z'
  'x, -y-1/2, z'
  '-x-1/2, y-1/2, z-1/2'
  'x-1/2, y, -z-1/2'
_cell_length_a  9.0274(4)
_cell_length_b  6.5933(4)
_cell_length_c  13.1170(8)
_cell_angle_alpha  90
_cell_angle_beta  90
_cell_angle_gamma  90
_cell_volume  780.73(8)
_cell_formula_units_Z  4
_cell_measurement_temperature  150(2)
_exptl_crystal_density_diffrn  1.754
_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
  N1  -.02222(19)  .2500  .01210(14)  .0256(5) Uani d S 1 . . N
  C1  .1272(2)  .2500  .01781(15)  .0192(5) Uani d S 1 . . C
  C2  .2192(2)  .2500  -.07008(15)  .0188(5) Uani d S 1 . . C
  C3  .3712(2)  .2500  -.06062(15)  .0191(5) Uani d S 1 . . C
  C4  .4351(2)  .2500  .03545(15)  .0186(5) Uani d S 1 . . C
  C5  .3483(2)  .2500  .12311(15)  .0219(5) Uani d S 1 . . C
  C6  .1968(2)  .2500  .11432(16)  .0238(5) Uani d S 1 . . C
  C7  .1532(2)  .2500  -.17425(15)  .0250(5) Uani d S 1 . . C
  F1  .06499(11)  .41227(17)  -.19085(7)  .0370(4) Uani d . 1 . . F
  F3  .25374(15)  .2500  -.24767(9)  .0459(5) Uani d S 1 . . F
  N2  .59518(19)  .2500  .04274(13)  .0222(4) Uani d S 1 . . N
  O1  .66780(16)  .2500  -.03648(11)  .0310(4) Uani d S 1 . . O
  O2  .65362(17)  .2500  .12830(11)  .0325(4) Uani d S 1 . . O
  H12  -.0756  .2500  .0683  .031 Uiso calc SR 1 . . H
  H11  -.0662  .2500  -.0478  .031 Uiso calc SR 1 . . H
  H3  .4320  .2500  -.1197  .023 Uiso calc SR 1 . . H
  H5  .3935  .2500  .1885  .026 Uiso calc SR 1 . . H
  H6  .1376  .2500  .1742  .029 Uiso calc SR 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
  N1  .0151(9)  .0348(13)  .0269(10)  .000  .0023(7)  .000
  C1  .0168(10)  .0195(12)  .0214(10)  .000  .0017(8)  .000
  C2  .0172(10)  .0233(12)  .0158(10)  .000  -.0024(8)  .000
  C3  .0184(9)  .0244(12)  .0144(9)  .000  .0020(8)  .000
  C4  .0166(10)  .0217(12)  .0175(9)  .000  -.0018(8)  .000
  C5  .0247(11)  .0276(12)  .0134(9)  .000  -.0025(8)  .000
  C6  .0285(11)  .0293(12)  .0138(9)  .000  .0049(9)  .000
  C7  .0194(10)  .0364(14)  .0193(10)  .000  -.0053(8)  .000
  F1  .0389(6)  .0414(7)  .0308(5)  .0069(4)  -.0145(4)  .0058(4)
  F3  .0280(8)  .0960(15)  .0136(6)  .000  -.0010(5)  .000
  N2  .0193(9)  .0249(11)  .0224(9)  .000  -.0058(7)  .000
  O1  .0154(8)  .0502(12)  .0274(8)  .000  .0031(7)  .000
  O2  .0253(8)  .0487(11)  .0235(8)  .000  -.0109(7)  .000
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
  N1 C1 . 1.351(3) no
  N1 H11 .  .8800 no
  N1 H12 .  .8800 no
  C1 C6 . 1.413(3) no
  C1 C2 . 1.421(3) no
  C2 C3 . 1.377(3) no
  C2 C7 . 1.491(3) no
  C3 C4 . 1.386(3) no
  C3 H3 .  .9500 no
  C4 C5 . 1.392(3) no
  C4 N2 . 1.448(3) no
  C5 C6 . 1.373(3) no
  C5 H5 .  .9500 no
  C6 H6 .  .9500 no
  C7 F3 . 1.324(2) no
  C7 F1 6_565 1.3511(17) no
  C7 F1 . 1.3511(17) no
  N2 O1 . 1.229(2) no
  N2 O2 . 1.240(2) no
_cod_database_code 2012526