#------------------------------------------------------------------------------
#$Date: 2011-01-02 22:00:31 +0200 (Sun, 02 Jan 2011) $
#$Revision: 5310 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2010505.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_2010505
loop_
_publ_author_name
'Grimmond, Brian J.'
'Corey, Joyce Y.'
'Rath, Nigam P.'
_publ_section_title
;
[(\h^5^-C~5~R~5~)TiCl~2~(\h^5^-C~5~H~4~SiMe~2~)]~2~O.nCH~2~Cl~2~
(R = H, Me; n = 1, 0)
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              53
_journal_page_last               55
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          '[Ti Cl2 (C5 H5) (C7 H10 Si)]2 O , C H2 Cl2'
_chemical_formula_moiety         'C24 H30 Cl4 O Si2 Ti2 , C1 H2 Cl2'
_chemical_formula_sum            'C25 H32 Cl6 O Si2 Ti2'
_chemical_formula_weight         713.19
_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                 103.9770(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.6494(2)
_cell_length_b                   12.8573(2)
_cell_length_c                   18.4995(3)
_cell_measurement_temperature    223(2)
_cell_volume                     3150.44(8)
_diffrn_ambient_temperature      223(2)
_exptl_crystal_density_diffrn    1.504
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2010505
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
Ti1 .72111(9) .89568(10) .01272(8) .0321(4) Uani d . 1 . . Ti
Ti2 1.21117(9) .60279(10) -.01995(8) .0337(4) Uani d . 1 . . Ti
Cl1 .65521(15) 1.01670(16) -.08251(11) .0456(6) Uani d . 1 . . Cl
Cl2 .72088(16) 1.01740(16) .10911(12) .0482(6) Uani d . 1 . . Cl
Cl3 1.13817(14) .47371(15) -.10729(11) .0435(5) Uani d . 1 . . Cl
Cl4 1.23535(14) .48462(16) .08196(11) .0453(5) Uani d . 1 . . Cl
Si1 .82779(17) .87783(19) -.16077(13) .0451(6) Uani d . 1 . . Si
Si2 1.00345(17) .72606(18) -.17783(13) .0429(6) Uani d . 1 . . Si
O .9291(4) .8254(4) -.1775(3) .0528(15) Uani d . 1 . . O
C1 .8477(5) .8740(6) -.0569(4) .0350(19) Uani d . 1 . . C
C2 .8492(5) .7850(6) -.0116(4) .036(2) Uani d . 1 . . C
H2 .8389 .7125 -.0301 .043 Uiso calc R 1 . . H
C3 .8767(5) .8146(7) .0640(5) .043(2) Uani d . 1 . . C
H3 .8913 .7668 .1073 .052 Uiso calc R 1 . . H
C4 .8986(5) .9214(7) .0659(5) .047(2) Uani d . 1 . . C
H4 .9282 .9625 .1112 .056 Uiso calc R 1 . . H
C5 .8792(5) .9577(6) -.0065(5) .038(2) Uani d . 1 . . C
H5 .8921 1.0296 -.0211 .045 Uiso calc R 1 . . H
C6 .8239(7) 1.0134(7) -.1946(5) .059(3) Uani d . 1 . . C
H6A .8135 1.0135 -.2483 .089 Uiso calc R 1 . . H
H6B .8872 1.0477 -.1721 .089 Uiso calc R 1 . . H
H6C .7688 1.0502 -.1811 .089 Uiso calc R 1 . . H
C7 .7155(7) .8014(8) -.2078(5) .075(3) Uani d . 1 . . C
H7A .7073 .8049 -.2613 .112 Uiso calc R 1 . . H
H7B .6560 .8297 -.1951 .112 Uiso calc R 1 . . H
H7C .7244 .7295 -.1917 .112 Uiso calc R 1 . . H
C8 1.0928(6) .7687(7) -.2336(5) .058(2) Uani d . 1 . . C
H8A 1.0564 .7781 -.2851 .087 Uiso calc R 1 . . H
H8B 1.1447 .7163 -.2308 .087 Uiso calc R 1 . . H
H8C 1.1239 .8340 -.2140 .087 Uiso calc R 1 . . H
C9 .9298(6) .6120(7) -.2181(5) .058(2) Uani d . 1 . . C
H9A .8984 .6250 -.2702 .087 Uiso calc R 1 . . H
H9B .8780 .5984 -.1915 .087 Uiso calc R 1 . . H
H9C .9741 .5521 -.2139 .087 Uiso calc R 1 . . H
C10 1.0660(5) .7055(6) -.0771(4) .0343(19) Uani d . 1 . . C
C11 1.1382(5) .7707(5) -.0324(5) .037(2) Uani d . 1 . . C
H11 1.1680 .8328 -.0506 .044 Uiso calc R 1 . . H
C12 1.1548(6) .7411(6) .0444(5) .042(2) Uani d . 1 . . C
H12 1.1949 .7793 .0881 .050 Uiso calc R 1 . . H
C13 1.0875(6) .6586(6) .0454(5) .039(2) Uani d . 1 . . C
H13 1.0756 .6255 .0908 .047 Uiso calc R 1 . . H
C14 1.0370(5) .6349(6) -.0261(4) .0345(19) Uani d . 1 . . C
H14 .9825 .5825 -.0399 .041 Uiso calc R 1 . . H
C15 1.3511(6) .7164(7) -.0068(7) .060(3) Uani d . 1 . . C
H15 1.3569 .7867 .0156 .072 Uiso calc R 1 . . H
C16 1.3172(7) .6940(9) -.0805(7) .066(3) Uani d . 1 . . C
H16 1.2943 .7461 -.1204 .079 Uiso calc R 1 . . H
C17 1.3332(7) .5913(11) -.0921(7) .078(4) Uani d . 1 . . C
H17 1.3237 .5567 -.1411 .094 Uiso calc R 1 . . H
C18 1.3758(7) .5468(8) -.0234(8) .071(3) Uani d . 1 . . C
H18 1.4021 .4749 -.0148 .085 Uiso calc R 1 . . H
C19 1.3884(6) .6252(10) .0295(6) .070(3) Uani d . 1 . . C
H19 1.4246 .6189 .0826 .084 Uiso calc R 1 . . H
C20 .6674(7) .7321(6) .0457(7) .060(3) Uani d . 1 . . C
H20 .7120 .6755 .0708 .072 Uiso calc R 1 . . H
C21 .6211(7) .8042(7) .0799(5) .054(2) Uani d . 1 . . C
H21 .6276 .8092 .1343 .065 Uiso calc R 1 . . H
C22 .5554(6) .8621(7) .0262(6) .057(3) Uani d . 1 . . C
H22 .5071 .9148 .0356 .068 Uiso calc R 1 . . H
C23 .5592(7) .8231(8) -.0425(6) .058(3) Uani d . 1 . . C
H23 .5146 .8432 -.0911 .069 Uiso calc R 1 . . H
C24 .6303(7) .7428(7) -.0304(6) .058(3) Uani d . 1 . . C
H24 .6439 .6952 -.0690 .070 Uiso calc R 1 . . H
C1S 1.5728(9) .4814(9) -.2543(5) .092(4) Uani d . 1 . . C
H1SA 1.6399 .5129 -.2384 .110 Uiso calc R 1 . . H
H1SB 1.5466 .4979 -.3072 .110 Uiso calc R 1 . . H
Cl1S 1.4992(3) .5352(4) -.2076(2) .1503(18) Uani d . 1 . . Cl
Cl2S 1.5860(3) .3417(4) -.2446(2) .1600(18) Uani d . 1 . . Cl
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 .0282(7) .0270(8) .0448(9) .0026(6) .0157(6) .0008(7)
Ti2 .0270(7) .0279(8) .0488(9) .0003(6) .0144(6) -.0004(7)
Cl1 .0422(12) .0438(12) .0549(14) .0125(10) .0197(10) .0123(10)
Cl2 .0545(13) .0422(12) .0560(14) -.0040(10) .0291(11) -.0103(11)
Cl3 .0415(12) .0356(11) .0549(13) .0021(9) .0145(10) -.0094(10)
Cl4 .0425(12) .0411(12) .0516(13) .0026(10) .0103(10) .0083(10)
Si1 .0433(13) .0508(15) .0425(14) .0127(12) .0130(11) .0014(12)
Si2 .0439(14) .0456(14) .0433(14) .0082(11) .0188(11) .0007(12)
O .056(4) .057(4) .050(4) .025(3) .022(3) .004(3)
C1 .028(4) .035(5) .047(5) .004(4) .017(4) .002(4)
C2 .025(4) .037(5) .050(6) .013(4) .019(4) -.009(4)
C3 .034(5) .056(6) .040(5) .017(4) .010(4) .015(4)
C4 .027(4) .069(7) .046(6) -.002(4) .014(4) -.007(5)
C5 .029(4) .037(5) .054(6) -.006(4) .023(4) -.002(4)
C6 .073(6) .065(6) .046(6) .019(5) .026(5) .020(5)
C7 .070(7) .105(9) .048(6) -.006(6) .013(5) -.022(6)
C8 .059(6) .065(6) .059(6) .005(5) .029(5) -.005(5)
C9 .054(6) .075(7) .046(5) -.005(5) .010(4) -.006(5)
C10 .029(4) .030(4) .048(5) .006(4) .018(4) .002(4)
C11 .033(4) .016(4) .066(6) .002(3) .022(4) -.006(4)
C12 .044(5) .034(5) .048(6) .006(4) .013(4) -.014(4)
C13 .041(5) .038(5) .042(5) .010(4) .019(4) .005(4)
C14 .029(4) .027(4) .052(6) .005(3) .020(4) .000(4)
C15 .034(5) .045(6) .105(9) -.010(5) .022(5) -.014(6)
C16 .044(6) .073(8) .090(9) .001(5) .037(6) .032(7)
C17 .035(6) .122(11) .091(9) -.026(7) .040(6) -.038(9)
C18 .028(5) .041(6) .151(12) .003(4) .035(6) .002(7)
C19 .017(5) .112(10) .076(7) -.025(6) .000(4) .016(7)
C20 .048(6) .024(5) .112(9) -.002(4) .026(6) .016(5)
C21 .060(6) .050(6) .061(6) -.015(5) .033(5) .010(5)
C22 .027(5) .045(6) .108(9) .003(4) .036(5) .016(6)
C23 .047(6) .058(7) .063(7) -.026(5) .005(5) .014(5)
C24 .051(6) .048(6) .081(8) -.022(5) .029(5) -.021(6)
C1S .114(10) .106(10) .046(6) .003(8) .002(6) -.028(7)
Cl1S .095(3) .250(5) .106(3) .023(3) .024(2) -.001(3)
Cl2S .142(4) .234(6) .105(3) -.020(4) .030(3) -.047(3)
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 C3 . 2.351(7) ?
Ti1 C20 . 2.356(8) ?
Ti1 C24 . 2.358(8) ?
Ti1 Cl1 . 2.360(2) yes
Ti1 C21 . 2.369(8) ?
Ti1 Cl2 . 2.373(2) yes
Ti1 C22 . 2.374(7) ?
Ti1 C2 . 2.381(7) ?
Ti1 C23 . 2.389(8) ?
Ti1 C5 . 2.406(7) ?
Ti1 C1 . 2.408(7) ?
Ti1 C4 . 2.408(8) ?
Ti2 C16 . 2.347(8) ?
Ti2 Cl3 . 2.362(2) ?
Ti2 C11 . 2.366(7) ?
Ti2 C15 . 2.370(8) ?
Ti2 C12 . 2.370(7) ?
Ti2 C18 . 2.376(8) ?
Ti2 C17 . 2.378(9) ?
Ti2 Cl4 . 2.381(2) ?
Ti2 C14 . 2.389(7) ?
Ti2 C19 . 2.388(8) ?
Ti2 C10 . 2.403(7) ?
Ti2 C13 . 2.411(7) ?
Si1 O . 1.633(5) yes
Si1 C6 . 1.849(8) yes
Si1 C7 . 1.852(9) yes
Si1 C1 . 1.876(8) yes
Si2 O . 1.633(5) ?
Si2 C9 . 1.832(9) ?
Si2 C8 . 1.861(8) ?
Si2 C10 . 1.872(8) ?
C1 C2 . 1.415(10) yes
C1 C5 . 1.421(10) ?
C2 C3 . 1.411(10) yes
C3 C4 . 1.404(11) yes
C4 C5 . 1.383(11) ?
C10 C11 . 1.402(10) ?
C10 C14 . 1.432(10) ?
C11 C12 . 1.436(11) ?
C12 C13 . 1.405(10) ?
C13 C14 . 1.370(10) ?
C15 C16 . 1.361(13) ?
C15 C19 . 1.386(13) ?
C16 C17 . 1.363(14) ?
C17 C18 . 1.388(14) ?
C18 C19 . 1.386(14) ?
C20 C21 . 1.362(12) ?
C20 C24 . 1.383(13) ?
C21 C22 . 1.383(11) ?
C22 C23 . 1.379(12) ?
C23 C24 . 1.398(12) ?
C1S Cl1S . 1.629(11) ?
C1S Cl2S . 1.810(12) ?