#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2011565.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_2011565
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2000
_journal_volume  56
_journal_page_first  e532
_journal_page_last  e532
_publ_section_title
;
Redetermination of 1,3,5-trichloro-2,4-dinitrobenzene
;
loop_
_publ_author_name
  'Kruger, Paul E.'
  'Mackie, Philip R.'
  'Nieuwenhuyzen, Mark'
_chemical_name_common  '1,3,5-Trichloro-2,4-dinitrobenzene'
_chemical_formula_moiety  'C6 H1 Cl3 N2 O4 '
_chemical_formula_sum  'C6 H1 Cl3 N2 O4'
_chemical_formula_weight  271.44
_symmetry_cell_setting  Monoclinic
_symmetry_space_group_name_H-M  'P 21/c'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x, -y-1/2, z-1/2'
_cell_length_a  7.933(7)
_cell_length_b  9.328(6)
_cell_length_c  12.814(9)
_cell_angle_alpha  90.00
_cell_angle_beta  91.76(4)
_cell_angle_gamma  90.00
_cell_volume  947.8(12)
_cell_formula_units_Z  4
_cell_measurement_temperature  153(2)
_exptl_crystal_density_diffrn  1.902
_diffrn_ambient_temperature  153(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
  Cl1  .49373(14)  .23165(12)  .09129(8)  .0378(3) Uani d . 1 . . Cl
  C1  .7276(5)  .0237(4)  .0908(3)  .0259(9) Uani d . 1 . . C
  H1  .7173  .0267  .0167  .031 Uiso calc R 1 . . H
  Cl2  .95696(14)  -.18278(12)  .06791(9)  .0364(3) Uani d . 1 . . Cl
  C2  .8371(5)  -.0705(4)  .1404(3)  .0253(9) Uani d . 1 . . C
  Cl3  .77463(13)  .01355(11)  .44296(7)  .0296(3) Uani d . 1 . . Cl
  C3  .8524(5)  -.0747(4)  .2492(3)  .0230(8) Uani d . 1 . . C
  C4  .7576(5)  .0175(4)  .3092(3)  .0237(9) Uani d . 1 . . C
  C5  .6486(5)  .1104(4)  .2583(3)  .0244(9) Uani d . 1 . . C
  C6  .6325(5)  .1143(4)  .1518(3)  .0253(9) Uani d . 1 . . C
  N11  .9690(5)  -.1741(4)  .3008(3)  .0351(9) Uani d . 1 . . N
  O11 1.0971(4)  -.1258(4)  .3409(3)  .0535(10) Uani d . 1 . . O
  O12  .9280(5)  -.3001(4)  .3011(3)  .0535(10) Uani d . 1 . . O
  O21  .6000(5)  .3267(3)  .3372(3)  .0492(9) Uani d . 1 . . O
  N22  .5451(4)  .2070(4)  .3213(3)  .0296(8) Uani d . 1 . . N
  O22  .4143(4)  .1598(4)  .3533(3)  .0428(9) 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
  Cl1  .0428(7)  .0377(7)  .0326(6)  .0123(5)  -.0060(5)  .0087(5)
  C1  .028(2)  .028(2)  .021(2)  -.0068(17)  -.0009(17)  .0016(17)
  Cl2  .0401(7)  .0344(6)  .0351(6)  .0060(5)  .0056(5)  -.0103(5)
  C2  .028(2)  .017(2)  .030(2)  -.0019(16)  .0019(17)  -.0060(17)
  Cl3  .0373(6)  .0285(6)  .0228(5)  .0044(4)  -.0043(4)  -.0006(4)
  C3  .026(2)  .0158(19)  .027(2)  .0009(15)  -.0060(16)  -.0012(16)
  C4  .027(2)  .023(2)  .0214(19)  -.0018(16)  -.0037(16)  .0020(16)
  C5  .025(2)  .018(2)  .030(2)  .0018(16)  -.0011(17)  -.0020(16)
  C6  .025(2)  .023(2)  .028(2)  -.0008(16)  -.0069(16)  .0053(17)
  N11  .041(2)  .031(2)  .033(2)  .0121(17)  -.0020(18)  -.0061(16)
  O11  .042(2)  .056(2)  .061(2)  .0120(18)  -.0219(18)  -.0105(19)
  O12  .064(2)  .0270(18)  .068(3)  .0134(17)  -.009(2)  .0046(17)
  O21  .067(2)  .0243(18)  .057(2)  .0037(16)  .0147(19)  -.0063(16)
  N22  .034(2)  .031(2)  .0242(18)  .0077(16)  -.0030(15)  .0002(15)
  O22  .0324(18)  .054(2)  .0422(19)  .0031(15)  .0072(15)  -.0058(16)
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
  Cl1 C6 . 1.720(4) ?
  C1 C2 . 1.378(6) ?
  C1 C6 . 1.389(5) ?
  Cl2 C2 . 1.708(4) ?
  C2 C3 . 1.396(6) ?
  Cl3 C4 . 1.716(4) ?
  C3 C4 . 1.390(5) ?
  C3 N11 . 1.455(5) ?
  C4 C5 . 1.374(5) ?
  C5 C6 . 1.367(6) ?
  C5 N22 . 1.476(5) ?
  N11 O11 . 1.211(5) ?
  N11 O12 . 1.220(5) ?
  O21 N22 . 1.214(5) ?
  N22 O22 . 1.210(5) ?