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#$Date: 2017-02-15 11:28:45 +0200 (Wed, 15 Feb 2017) $
#$Revision: 192130 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/24/4062432.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_4062432
loop_
_publ_author_name
'Wang, Jianhui'
'Zheng, Chong'
'Maguire, John A.'
'Hosmane, Narayan S.'
_publ_section_title
;
 A New Class of Constrained-Geometry Metallocenes: Synthesis and Crystal
 Structure of a Carboranyl-Thiol-Appended Half-Sandwich Titanocene and Its
 Conversion to Halotitanocene
;
_journal_issue                   24
_journal_name_full               Organometallics
_journal_page_first              4839
_journal_page_last               4841
_journal_paper_doi               10.1021/om0340802
_journal_volume                  22
_journal_year                    2003
_chemical_formula_sum            'C18 H32 B10 N2 S Ti'
_chemical_formula_weight         464.52
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                114.864(3)
_cell_angle_beta                 111.230(3)
_cell_angle_gamma                91.970(4)
_cell_formula_units_Z            2
_cell_length_a                   10.446(2)
_cell_length_b                   11.849(2)
_cell_length_c                   12.280(2)
_cell_measurement_temperature    293(2)
_cell_volume                     1253.8(4)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.230
_cod_database_code               4062432
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ti Ti 0.19723(6) 0.26197(6) -0.02820(6) 0.02382(18) Uani 1 1 d . . .
S S 0.43181(9) 0.24292(9) -0.00937(8) 0.0285(2) Uani 1 1 d . . .
N1 N 0.1314(3) 0.2057(3) -0.2132(3) 0.0316(7) Uani 1 1 d . . .
N2 N 0.1997(3) 0.4385(3) 0.0527(3) 0.0346(7) Uani 1 1 d . . .
C0 C 0.3738(4) 0.1254(3) 0.1724(3) 0.0275(7) Uani 1 1 d . . .
H0 H 0.3875 0.0562 0.1007 0.031(10) Uiso 1 1 calc R . .
C1 C 0.5120(3) 0.2309(3) 0.2476(3) 0.0243(7) Uani 1 1 d . . .
C2 C 0.5502(3) 0.2899(3) 0.1571(3) 0.0237(7) Uani 1 1 d . . .
C11 C 0.2360(3) 0.1563(3) 0.1059(3) 0.0269(7) Uani 1 1 d . . .
C12 C 0.1644(4) 0.2516(4) 0.1524(4) 0.0314(8) Uani 1 1 d . . .
H12 H 0.1987 0.3208 0.2363 0.028(10) Uiso 1 1 calc R . .
C13 C 0.0310(4) 0.2232(4) 0.0484(4) 0.0364(9) Uani 1 1 d . . .
H13 H -0.0369 0.2717 0.0516 0.055(13) Uiso 1 1 calc R . .
C14 C 0.0187(4) 0.1097(4) -0.0599(4) 0.0368(9) Uani 1 1 d . . .
H14 H -0.0592 0.0690 -0.1407 0.031(10) Uiso 1 1 calc R . .
C15 C 0.1433(4) 0.0686(3) -0.0257(3) 0.0310(8) Uani 1 1 d . . .
H15 H 0.1628 -0.0047 -0.0801 0.035(11) Uiso 1 1 calc R . .
C21 C 0.3559(3) 0.0671(3) 0.2580(3) 0.0269(7) Uani 1 1 d . . .
C22 C 0.3077(4) 0.1245(4) 0.3538(4) 0.0386(9) Uani 1 1 d . . .
H22 H 0.2885 0.2050 0.3721 0.044(12) Uiso 1 1 calc R . .
C23 C 0.2873(5) 0.0653(5) 0.4232(4) 0.0569(13) Uani 1 1 d . . .
H23 H 0.2557 0.1066 0.4886 0.081(18) Uiso 1 1 calc R . .
C24 C 0.3127(5) -0.0526(6) 0.3972(5) 0.0643(15) Uani 1 1 d . . .
H24 H 0.2985 -0.0921 0.4446 0.085(18) Uiso 1 1 calc R . .
C25 C 0.3590(5) -0.1133(4) 0.3016(5) 0.0599(14) Uani 1 1 d . . .
H25 H 0.3758 -0.1944 0.2836 0.060(14) Uiso 1 1 calc R . .
C26 C 0.3815(4) -0.0548(4) 0.2301(4) 0.0413(9) Uani 1 1 d . . .
H26 H 0.4132 -0.0964 0.1649 0.035(10) Uiso 1 1 calc R . .
C101 C 0.0784(5) 0.2784(5) -0.2844(5) 0.0536(12) Uani 1 1 d . . .
H10A H 0.0858 0.3644 -0.2227 0.062(15) Uiso 1 1 calc R . .
H10B H -0.0184 0.2398 -0.3447 0.11(2) Uiso 1 1 calc R . .
H10C H 0.1329 0.2788 -0.3326 0.059(14) Uiso 1 1 calc R . .
C102 C 0.1208(5) 0.0752(4) -0.3052(4) 0.0506(11) Uani 1 1 d . . .
H10D H 0.1553 0.0281 -0.2574 0.055(13) Uiso 1 1 calc R . .
H10E H 0.1758 0.0748 -0.3532 0.070(15) Uiso 1 1 calc R . .
H10F H 0.0241 0.0363 -0.3658 0.075(17) Uiso 1 1 calc R . .
C201 C 0.2881(5) 0.5127(4) 0.0255(5) 0.0513(12) Uani 1 1 d . . .
H20A H 0.3160 0.4556 -0.0405 0.060(14) Uiso 1 1 calc R . .
H20B H 0.3704 0.5649 0.1049 0.085(19) Uiso 1 1 calc R . .
H20C H 0.2359 0.5660 -0.0058 0.061(14) Uiso 1 1 calc R . .
C202 C 0.1566(5) 0.5254(4) 0.1524(4) 0.0471(11) Uani 1 1 d . . .
H20D H 0.0978 0.4770 0.1695 0.052(13) Uiso 1 1 calc R . .
H20E H 0.1052 0.5791 0.1210 0.055(13) Uiso 1 1 calc R . .
H20F H 0.2385 0.5773 0.2323 0.060(14) Uiso 1 1 calc R . .
B1 B 0.6375(4) 0.1789(4) 0.1877(4) 0.0288(9) Uani 1 1 d . . .
H1 H 0.6225 0.0815 0.1109 0.035(10) Uiso 1 1 calc R . .
B2 B 0.6638(4) 0.2103(4) 0.3491(4) 0.0314(9) Uani 1 1 d . . .
H2 H 0.6670 0.1341 0.3783 0.047(12) Uiso 1 1 calc R . .
B3 B 0.5864(4) 0.3399(4) 0.4104(4) 0.0328(9) Uani 1 1 d . . .
H3 H 0.5396 0.3477 0.4797 0.040(11) Uiso 1 1 calc R . .
B4 B 0.5120(4) 0.3882(4) 0.2866(4) 0.0290(9) Uani 1 1 d . . .
H4 H 0.4166 0.4272 0.2745 0.030(9) Uiso 1 1 calc R . .
B5 B 0.7725(4) 0.3665(4) 0.4588(4) 0.0361(10) Uani 1 1 d . . .
H5 H 0.8475 0.3928 0.5602 0.038(10) Uiso 1 1 calc R . .
B6 B 0.8027(4) 0.2645(4) 0.3191(4) 0.0349(10) Uani 1 1 d . . .
H6 H 0.8971 0.2240 0.3294 0.044(11) Uiso 1 1 calc R . .
B7 B 0.7268(4) 0.3121(4) 0.1948(4) 0.0337(10) Uani 1 1 d . . .
H7 H 0.7709 0.3023 0.1232 0.042(11) Uiso 1 1 calc R . .
B8 B 0.6501(4) 0.4422(4) 0.2561(4) 0.0336(9) Uani 1 1 d . . .
H8 H 0.6446 0.5170 0.2248 0.047(12) Uiso 1 1 calc R . .
B9 B 0.6776(5) 0.4753(4) 0.4193(4) 0.0370(10) Uani 1 1 d . . .
H9 H 0.6908 0.5725 0.4954 0.044(11) Uiso 1 1 calc R . .
B10 B 0.8110(5) 0.4288(5) 0.3628(5) 0.0388(10) Uani 1 1 d . . .
H10 H 0.9111 0.4956 0.4018 0.060(13) Uiso 1 1 calc R . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ti N2 1.896(3) . ?
Ti N1 1.908(3) . ?
Ti C14 2.353(4) . ?
Ti C15 2.357(4) . ?
Ti C13 2.367(3) . ?
Ti C11 2.393(3) . ?
Ti S 2.4043(11) . ?
Ti C12 2.414(3) . ?
S C2 1.784(3) . ?
N1 C102 1.453(5) . ?
N1 C101 1.459(5) . ?
N2 C202 1.460(5) . ?
N2 C201 1.467(5) . ?
C0 C11 1.520(5) . ?
C0 C21 1.537(4) . ?
C0 C1 1.562(4) . ?
C1 C2 1.685(4) . ?
C1 B3 1.704(5) . ?
C1 B4 1.719(5) . ?
C1 B2 1.726(5) . ?
C1 B1 1.735(5) . ?
C2 B8 1.712(5) . ?
C2 B7 1.713(5) . ?
C2 B1 1.718(5) . ?
C2 B4 1.726(5) . ?
C11 C12 1.409(5) . ?
C11 C15 1.419(5) . ?
C12 C13 1.415(5) . ?
C13 C14 1.398(6) . ?
C14 C15 1.388(5) . ?
C21 C22 1.370(5) . ?
C21 C26 1.397(5) . ?
C22 C23 1.375(6) . ?
C23 C24 1.355(7) . ?
C24 C25 1.362(8) . ?
C25 C26 1.398(6) . ?
B1 B7 1.760(6) . ?
B1 B6 1.760(6) . ?
B1 B2 1.766(6) . ?
B2 B3 1.770(6) . ?
B2 B6 1.782(6) . ?
B2 B5 1.783(6) . ?
B3 B4 1.775(6) . ?
B3 B9 1.779(6) . ?
B3 B5 1.788(6) . ?
B4 B9 1.770(6) . ?
B4 B8 1.778(6) . ?
B5 B9 1.774(6) . ?
B5 B10 1.776(6) . ?
B5 B6 1.783(6) . ?
B6 B7 1.777(6) . ?
B6 B10 1.778(7) . ?
B7 B8 1.770(6) . ?
B7 B10 1.773(7) . ?
B8 B9 1.779(6) . ?
B8 B10 1.779(6) . ?
B9 B10 1.777(7) . ?
