#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2008632.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_2008632
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1999
_journal_volume 55
_journal_page_first  863
_journal_page_last  867
_publ_section_title
;
Addition compounds of titanium tetrachloride with aromatic nitrogen bases
;
loop_
_publ_author_name
  'Hensen, Karl'
  'Lemke, Alexander'
  'Bolte, Michael'
_chemical_formula_sum  'C12 H14 Cl4 N2 Ti'
_chemical_formula_iupac  '[TiCl4 (C6 H7 N)2 ]'
_chemical_formula_weight  375.95
_symmetry_cell_setting  Orthorhombic
_symmetry_space_group_name_H-M  'P m n a'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, -y, z+1/2'
  '-x+1/2, y, -z+1/2'
  'x, -y, -z'
  '-x, -y, -z'
  'x-1/2, y, -z-1/2'
  'x-1/2, -y, z-1/2'
  '-x, y, z'
_cell_length_a  7.1840(10)
_cell_length_b  8.014(2)
_cell_length_c  14.151(3)
_cell_angle_alpha  90
_cell_angle_beta  90
_cell_angle_gamma  90
_cell_volume  814.7(3)
_cell_formula_units_Z  2
_cell_measurement_temperature  173
_exptl_crystal_density_diffrn  1.533
_diffrn_ambient_temperature  173
_refine_ls_r_factor_obs  .0471
_refine_ls_wr_factor_all  .1086
_refine_ls_wr_factor_obs  .1062
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
  Ti1  .0000  .5000  .5000  .0214(3) Uani d S 1 . . Ti
  Cl1  .22593(17)  .33137(14)  .43608(7)  .0443(4) Uani d . 1 . . Cl
  N1  .0000  .6505(5)  .3707(3)  .0232(10) Uani d S 1 . . N
  C2  .0000  .8186(7)  .3744(4)  .0294(12) Uani d S 1 . . C
  H2  .0000  .8716  .4344  .035 Uiso calc SR 1 . . H
  C3  .0000  .9169(7)  .2939(4)  .0291(13) Uani d S 1 . . C
  H3  .0000 1.0350  .2997  .035 Uiso calc SR 1 . . H
  C4  .0000  .8441(7)  .2048(4)  .0251(12) Uani d S 1 . . C
  C41  .0000  .9468(7)  .1151(4)  .0334(13) Uani d S 1 . . C
  H41A  .0000  .8801  .0617  .040 Uiso d SPR  .50 A 1 H
  H41B  .1106 1.0254  .1193  .040 Uiso d PR  .50 A 1 H
  H41C  .0000 1.0728  .1376  .040 Uiso d SPR  .50 A 2 H
  H41D  .1083  .9274  .0813  .040 Uiso d PR  .50 A 2 H
  C5  .0000  .6714(7)  .2012(4)  .0292(12) Uani d S 1 . . C
  H5  .0000  .6156  .1419  .035 Uiso calc SR 1 . . H
  C6  .0000  .5805(7)  .2842(4)  .0280(12) Uani d S 1 . . C
  H6  .0000  .4622  .2800  .034 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
  Ti1  .0240(7)  .0197(7)  .0206(6)  .000  .000  .0052(6)
  Cl1  .0497(7)  .0430(6)  .0404(6)  .0236(5)  .0153(5)  .0126(5)
  N1  .028(2)  .019(2)  .023(2)  .000  .000  .0029(18)
  C2  .042(3)  .024(3)  .023(3)  .000  .000  .004(2)
  C3  .044(3)  .015(3)  .028(3)  .000  .000  .006(2)
  C4  .022(3)  .024(3)  .028(3)  .000  .000  .008(2)
  C41  .040(3)  .032(3)  .029(3)  .000  .000  .010(2)
  C5  .032(3)  .031(3)  .025(3)  .000  .000  .000(2)
  C6  .038(3)  .020(3)  .027(3)  .000  .000  .003(2)
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
  Ti1 N1 5_566 2.191(4) ?
  Ti1 N1 . 2.191(4) y
  Ti1 Cl1 8 2.2975(11) ?
  Ti1 Cl1 4_566 2.2975(11) ?
  Ti1 Cl1 5_566 2.2975(10) ?
  Ti1 Cl1 . 2.2976(10) y
  N1 C6 . 1.346(7) ?
  N1 C2 . 1.348(7) ?
  C2 C3 . 1.385(7) ?
  C3 C4 . 1.389(7) ?
  C4 C5 . 1.386(8) ?
  C4 C41 . 1.512(7) ?
  C5 C6 . 1.382(7) ?
_cod_database_code 2008632