#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/13/2011397.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_2011397
loop_
_publ_author_name
'Pink, Maren'
'Britton, Doyle'
'Noland, Wayland E.'
'Pinnow, Matthew J.'
_publ_section_title
;
 2,4,6-Trichlorophenylisonitrile and 2,4,6-trichlorobenzonitrile
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              1271
_journal_page_last               1273
_journal_volume                  56
_journal_year                    2000
_chemical_formula_sum            'C7 H2 Cl3 N'
_chemical_formula_weight         206.45
_chemical_melting_point          353.5(5)
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.975(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   3.8742(3)
_cell_length_b                   15.8897(13)
_cell_length_c                   12.9067(11)
_cell_measurement_temperature    173(2)
_cell_volume                     794.42(11)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.726
_refine_ls_R_factor_obs          .026
_refine_ls_wR_factor_obs         .066
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '353-354' was changed to '353.5(5)' -
the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               2011397
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'
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
Cl2 .74410(11) -.01756(2) .13222(3) .03703(12) Uani d . 1 . . Cl
Cl4 .24707(10) .10423(3) .48775(3) .03804(12) Uani d . 1 . . Cl
Cl6 .80198(11) .31520(2) .21253(3) .03809(12) Uani d . 1 . . Cl
C1 .7467(4) .14791(9) .18029(11) .0254(3) Uani d . 1 . . C
C2 .6551(4) .06659(9) .21132(12) .0269(3) Uani d . 1 . . C
C3 .5002(4) .05265(10) .30585(11) .0290(3) Uani d . 1 . . C
H3 .4389 -.0026 .3268 .035 Uiso calc R 1 . . H
C4 .4367(4) .12135(10) .36926(12) .0282(3) Uani d . 1 . . C
C5 .5233(4) .20275(10) .34168(12) .0291(3) Uani d . 1 . . C
H5 .4770 .2489 .3862 .035 Uiso calc R 1 . . H
C6 .6788(4) .21476(9) .24764(12) .0266(3) Uani d . 1 . . C
C7 .9101(4) .16173(10) .08227(12) .0295(3) Uani d . 1 . . C
N1 1.0432(4) .17258(9) .00522(11) .0394(3) Uani d . 1 . . N
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 .0457(3) .0291(2) .0364(2) .00167(16) .00446(17) -.00609(15)
Cl4 .0365(2) .0507(3) .0271(2) .00261(17) .00544(15) .00534(17)
Cl6 .0440(2) .0265(2) .0439(2) -.00135(15) .00617(18) .00138(16)
C1 .0223(7) .0294(8) .0245(7) .0024(5) -.0021(5) .0013(6)
C2 .0251(7) .0271(7) .0283(7) .0024(6) -.0029(6) -.0017(6)
C3 .0277(8) .0298(8) .0295(8) -.0003(6) -.0021(6) .0034(6)
C4 .0235(7) .0380(8) .0230(7) .0012(6) -.0007(6) .0036(6)
C5 .0266(8) .0333(8) .0275(7) .0038(6) -.0017(6) -.0037(6)
C6 .0228(7) .0265(7) .0303(8) .0004(5) -.0023(6) .0010(6)
C7 .0294(8) .0284(7) .0306(8) .0022(6) -.0005(6) .0003(6)
N1 .0437(9) .0403(8) .0344(8) .0001(6) .0081(6) .0011(6)
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 . 1.7208(15) ?
Cl4 C4 . 1.7293(16) ?
Cl6 C6 . 1.7284(15) ?
C1 C2 . 1.400(2) ?
C1 C6 . 1.400(2) ?
C1 C7 . 1.441(2) ?
C2 C3 . 1.387(2) ?
C3 C4 . 1.389(2) ?
C3 H3 . .9500 ?
C4 C5 . 1.384(2) ?
C5 C6 . 1.377(2) ?
C5 H5 . .9500 ?
C7 N1 . 1.141(2) ?