#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2200356.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_2200356
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2001
_journal_volume  57
_journal_page_first  m181
_journal_page_last  m182
_publ_section_title
;
Dichlorobis(\h^5^-1,2,4-trimethylcyclopentadienyl)titanium(IV)
;
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_[local]_cod_cif_authors_sg_H-M  'C 2/c'
loop_
_publ_author_name
  'Howie, R. Alan'
  'McQuillan, Geoffrey P.'
  'Thompson, David W.'
_chemical_formula_moiety  'C16 H22 Cl2 Ti'
_chemical_formula_sum  'C16 H22 Cl2 Ti'
_chemical_formula_iupac  '[Ti1 Cl2 (C16 H22)]'
_chemical_formula_weight  333.14
_symmetry_cell_setting  monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  'x, -y, z+1/2'
  'x+1/2, y+1/2, z'
  'x+1/2, -y+1/2, z+1/2'
  '-x, -y, -z'
  '-x, y, -z-1/2'
  '-x+1/2, -y+1/2, -z'
  '-x+1/2, y+1/2, -z-1/2'
_cell_length_a  16.788(13)
_cell_length_b  6.791(7)
_cell_length_c  15.814(13)
_cell_angle_alpha  90.00
_cell_angle_beta  119.89(6)
_cell_angle_gamma  90.00
_cell_volume  1563(2)
_cell_formula_units_Z  4
_cell_measurement_temperature  298(2)
_exptl_crystal_density_diffrn  1.416
_diffrn_ambient_temperature  298(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
  Ti  .0000  .32870(6)  .2500  .02435(11) Uani d S 1 . . Ti
  Cl  -.11891(3)  .09478(8)  .17256(4)  .04526(15) Uani d . 1 . . Cl
  C1  .03057(13)  .3345(3)  .42071(13)  .0350(4) Uani d . 1 . . C
  C2  .05634(12)  .5180(3)  .39870(13)  .0338(3) Uani d . 1 . . C
  C3  -.02431(13)  .6087(3)  .32497(14)  .0365(4) Uani d . 1 . . C
  H3  -.0273  .7323  .2983  .044 Uiso calc R 1 . . H
  C4  -.09917(12)  .4817(3)  .29856(14)  .0384(4) Uani d . 1 . . C
  C5  -.06406(13)  .3115(3)  .35746(13)  .0370(4) Uani d . 1 . . C
  H5  -.0984  .2016  .3546  .044 Uiso calc R 1 . . H
  C6  .09189(19)  .2012(4)  .50258(15)  .0549(6) Uani d . 1 . . C
  H6A  .0867  .2313  .5589  .082 Uiso calc R 1 . . H
  H6B  .1543  .2196  .5178  .082 Uiso calc R 1 . . H
  H6C  .0741  .0669  .4837  .082 Uiso calc R 1 . . H
  C7  .14986(16)  .6088(4)  .45499(18)  .0538(6) Uani d . 1 . . C
  H7A  .1544  .7177  .4189  .081 Uiso calc R 1 . . H
  H7B  .1956  .5123  .4654  .081 Uiso calc R 1 . . H
  H7C  .1595  .6547  .5168  .081 Uiso calc R 1 . . H
  C8  -.19859(15)  .5261(5)  .23079(19)  .0630(7) Uani d . 1 . . C
  H8A  -.2296  .5397  .2676  .094 Uiso calc R 1 . . H
  H8B  -.2259  .4206  .1847  .094 Uiso calc R 1 . . H
  H8C  -.2040  .6466  .1966  .094 Uiso calc R 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
  Ti  .02114(17)  .02565(19)  .02499(19)  .000  .01054(14)  .000
  Cl  .0450(3)  .0472(3)  .0443(3)  -.0206(2)  .0228(2)  -.0136(2)
  C1  .0369(8)  .0407(9)  .0277(7)  .0012(7)  .0163(7)  -.0003(7)
  C2  .0311(8)  .0371(9)  .0317(7)  -.0039(7)  .0143(6)  -.0076(7)
  C3  .0436(9)  .0329(8)  .0374(8)  .0062(7)  .0236(8)  -.0013(7)
  C4  .0295(8)  .0510(11)  .0359(8)  .0071(7)  .0172(7)  -.0045(8)
  C5  .0367(8)  .0461(10)  .0358(8)  -.0089(7)  .0237(7)  -.0052(7)
  C6  .0662(14)  .0627(14)  .0334(9)  .0141(12)  .0231(10)  .0131(9)
  C7  .0404(11)  .0621(14)  .0499(12)  -.0183(10)  .0156(9)  -.0190(11)
  C8  .0324(10)  .098(2)  .0538(13)  .0202(12)  .0181(9)  -.0031(14)
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
  Ti Cl . 2.3605(18) ?
  Ti Cl 6_556 2.3606(18) ?
  Ti C3 . 2.381(2) ?
  Ti C3 6_556 2.381(2) ?
  Ti C4 6_556 2.391(2) ?
  Ti C4 . 2.391(2) ?
  Ti C2 . 2.421(3) ?
  Ti C2 6_556 2.421(3) ?
  Ti C5 6_556 2.425(2) ?
  Ti C5 . 2.425(2) ?
  Ti C1 . 2.484(3) ?
  Ti C1 6_556 2.484(3) ?
  C1 C5 . 1.402(3) ?
  C1 C2 . 1.418(3) ?
  C1 C6 . 1.493(3) ?
  C2 C3 . 1.413(3) ?
  C2 C7 . 1.498(3) ?
  C3 C4 . 1.405(3) ?
  C3 H3 .  .9300 ?
  C4 C5 . 1.415(3) ?
  C4 C8 . 1.498(3) ?
  C5 H5 .  .9300 ?
  C6 H6A .  .9600 ?
  C6 H6B .  .9600 ?
  C6 H6C .  .9600 ?
  C7 H7A .  .9600 ?
  C7 H7B .  .9600 ?
  C7 H7C .  .9600 ?
  C8 H8A .  .9600 ?
  C8 H8B .  .9600 ?
  C8 H8C .  .9600 ?
_cod_database_code 2200356