#------------------------------------------------------------------------------
#$Date: 2009-11-16 01:43:51 +0000 (Mon, 16 Nov 2009) $
#$Revision: 853 $
#$URL: svn://www.crystallography.net/cod/cif/2/2011396.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_2011396
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2000
_journal_volume  56
_journal_page_first  1271
_journal_page_last  1273
_publ_section_title
;
 2,4,6-Trichlorophenylisonitrile and 2,4,6-trichlorobenzonitrile
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_[local]_cod_cif_authors_sg_H-M  ' P 21/c'
loop_
_publ_author_name
  'Pink, Maren'
  'Britton, Doyle'
  'Noland, Wayland E.'
  'Pinnow, Matthew J.'
_chemical_formula_sum  'C7 H2 Cl3 N'
_chemical_formula_weight  206.45
_chemical_melting_point  '325.2-325.7'
_symmetry_cell_setting  monoclinic
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  4.5907(6)
_cell_length_b  15.975(2)
_cell_length_c  11.1730(13)
_cell_angle_alpha  90.00
_cell_angle_beta  97.187(2)
_cell_angle_gamma  90.00
_cell_volume  813.0(2)
_cell_formula_units_Z  4
_cell_measurement_temperature  173(2)
_exptl_crystal_density_diffrn  1.687
_diffrn_ambient_temperature  173(2)
_refine_ls_R_factor_obs  .039
_refine_ls_wR_factor_obs  .083
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
  Cl2  .7436(2)  -.02159(5)  .15045(8)  .0440(2) Uani d . 1 . Cl
  Cl4  .1635(2)  .11150(5)  .49344(7)  .0424(2) Uani d . 1 . Cl
  Cl6  .7672(2)  .31120(4)  .22598(7)  .0399(2) Uani d . 1 . Cl
  C1  .7300(6)  .1441(2)  .1971(2)  .0279(6) Uani d . 1 . C
  C2  .6357(6)  .0643(2)  .2265(3)  .0296(6) Uani d . 1 . C
  C3  .4599(6)  .0546(2)  .3169(3)  .0319(7) Uani d . 1 . C
  H3  .3941  .0005  .3367  .038 Uiso calc R 1 . H
  C4  .3803(6)  .1245(2)  .3785(3)  .0311(7) Uani d . 1 . C
  C5  .4707(6)  .2043(2)  .3513(3)  .0305(7) Uani d . 1 . C
  H5  .4133  .2517  .3942  .037 Uiso calc R 1 . H
  C6  .6455(6)  .2133(2)  .2607(2)  .0279(6) Uani d . 1 . C
  N1  .9101(5)  .15402(14)  .1075(2)  .0308(6) Uani d . 1 . N
  C7 1.0658(7)  .1624(2)  .0341(3)  .0416(8) Uani d . 1 . C
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
  Cl2  .0472(5)  .0325(4)  .0527(5)  .0033(3)  .0075(4)  -.0082(4)
  Cl4  .0306(4)  .0589(5)  .0385(5)  -.0010(3)  .0073(3)  .0075(4)
  Cl6  .0450(5)  .0302(4)  .0452(5)  .0007(3)  .0088(3)  .0028(3)
  C1  .0232(14)  .032(2)  .028(2)  .0038(12)  .0009(12)  .0007(12)
  C2  .0265(14)  .028(2)  .033(2)  .0045(12)  -.0026(12)  -.0013(12)
  C3  .0264(14)  .030(2)  .038(2)  -.0035(12)  -.0035(13)  .0052(13)
  C4  .0186(13)  .043(2)  .031(2)  .0010(12)  -.0011(12)  .0050(13)
  C5  .0224(13)  .034(2)  .034(2)  .0049(12)  -.0013(12)  -.0029(12)
  C6  .0217(13)  .032(2)  .029(2)  .0020(11)  .0004(12)  .0010(12)
  N1  .0273(13)  .0330(14)  .0317(14)  .0037(10)  .0017(12)  -.0015(11)
  C7  .043(2)  .042(2)  .039(2)  .0035(15)  .003(2)  -.0023(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
  Cl2 C2 . 1.719(3) ?
  Cl4 C4 . 1.733(3) ?
  Cl6 C6 . 1.721(3) ?
  C1 N1 . 1.385(4) ?
  C1 C6 . 1.396(4) ?
  C1 C2 . 1.398(4) ?
  C2 C3 . 1.378(4) ?
  C3 C4 . 1.384(4) ?
  C3 H3 .  .95 ?
  C4 C5 . 1.387(4) ?
  C5 C6 . 1.376(4) ?
  C5 H5 .  .95 ?
  N1 C7 . 1.161(4) ?