#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2005909.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_2005909
_journal_name_full               'Acta Crystallographica C'
_journal_volume                  53
_journal_year       1997
_journal_page_first 	225
_journal_page_last 	227
_publ_section_title
;
4-Bromo-2,6-dichlorobenzonitrile
;
_chemical_formula_sum 	'C7 H2 Br Cl2 N'
_chemical_formula_weight 	250.91
_symmetry_cell_setting 	monoclinic
_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_
_symmetry_equiv_pos_as_xyz
 'x,y,z'
 '-x,1/2+y,1/2-z'
 '-x,-y,-z'
 'x,1/2-y,1/2+z'
_cell_length_a 	3.9237(1)
_cell_length_b 	11.9223(2)
_cell_length_c 	17.7519(3)
_cell_angle_alpha 	90.
_cell_angle_beta 	97.034(2)
_cell_angle_gamma 	90.
_cell_volume 	824.18(3)
_cell_formula_units_Z 	4
_exptl_crystal_density_diffrn 	2.022(1)
_cell_measurement_temperature 	173(2)
_refine_ls_R_factor_obs 	0.046
_refine_ls_wR_factor_obs 	0.056
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_B_iso_or_equiv
 Br4 0.2838(1) 0.14919(5) 0.46127(3) 2.54(3)
 Cl2 0.9281(3) 0.5156(1) 0.60419(7) 2.29(5)
 Cl6 0.5131(4) 0.1786(1) 0.77383(8) 2.71(5)
 N1 0.972(1) 0.4444(4) 0.8048(3) 2.8(2)
 C1 0.722(1) 0.3385(4) 0.6821(3) 1.8(2)
 C2 0.746(1) 0.3845(4) 0.6109(3) 1.8(2)
 C3 0.621(1) 0.3272(4) 0.5448(3) 1.9(2)
 C4 0.470(1) 0.2233(4) 0.5514(3) 2.0(2)
 C5 0.438(1) 0.1746(5) 0.6214(3) 2.0(2)
 C6 0.564(1) 0.2339(5) 0.6862(3) 2.1(2)
 C7 0.860(1) 0.3979(5) 0.7503(3) 2.0(2)
 H3 0.6396 0.3604 0.4965 2.2
 H5 0.3292 0.1046 0.6262 2.6
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
 Br4 C4 1.894(5)
 Cl2 C2 1.729(5)
 Cl6 C6 1.723(5)
 N1 C7 1.154(7)
 C1 C2 1.391(7)
 C1 C6 1.399(7)
 C1 C7 1.449(7)
 C2 C3 1.394(7)
 C3 C4 1.384(7)
 C3 H3 0.956
 C4 C5 1.392(8)
 C5 C6 1.390(8)
 C5 H5 0.946
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
 Br4 0.0279(3) -0.0037(2) -0.0035(2) 0.0324(4) -0.0077(2) 0.0346(4)
 Cl2 0.0316(6) -0.0040(5) 0.0035(5) 0.0193(7) 0.0019(5) 0.0360(7)
 Cl6 0.0418(7) -0.0007(6) 0.0031(6) 0.0289(8) 0.0096(6) 0.0318(7)
 N1 0.042(2) 0.007(2) -0.007(2) 0.030(3) -0.002(2) 0.034(3)
 C1 0.018(2) 0.004(2) -0.001(2) 0.018(3) -0.003(2) 0.030(3)
 C2 0.014(2) 0.002(2) -0.001(2) 0.020(3) 0.002(2) 0.031(3)
 C3 0.020(2) 0.005(2) 0.001(2) 0.023(3) 0.006(2) 0.029(3)
 C4 0.015(2) 0.001(2) -0.005(2) 0.024(3) -0.007(2) 0.035(3)
 C5 0.019(2) 0.001(2) -0.001(2) 0.020(3) 0.001(2) 0.036(3)
 C6 0.023(2) 0.007(2) 0.001(2) 0.023(3) 0.007(2) 0.033(3)
 C7 0.026(2) 0.007(2) 0.002(2) 0.020(3) 0.004(2) 0.031(3)
_cod_database_code 2005909