#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:28:09 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178512 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/15/4061539.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_4061539
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om050312g
_journal_year                    2005
_chemical_formula_sum            'C13 H29 B10 Cl O Si Ti'
_chemical_formula_weight         420.90
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 102.2810(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.3799(4)
_cell_length_b                   15.5443(9)
_cell_length_c                   10.0696(6)
_cell_measurement_temperature    293(2)
_cell_volume                     1128.70(11)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.238
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4061539
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -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
Ti1 Ti 0.15995(10) 0.29255(4) 0.77938(7) 0.0372(2) Uani 1 1 d . . .
Si1 Si 0.3832(2) 0.11111(9) 0.91518(14) 0.0511(4) Uani 1 1 d . . .
Cl1 Cl -0.13136(17) 0.27181(10) 0.80235(15) 0.0756(5) Uani 1 1 d . . .
O1 O 0.2735(5) 0.1956(2) 0.8341(3) 0.0494(8) Uani 1 1 d . . .
C1 C 0.2427(6) 0.3638(3) 0.4856(4) 0.0373(10) Uani 1 1 d . . .
C2 C 0.1384(5) 0.2870(3) 0.5626(4) 0.0379(9) Uani 1 1 d . . .
C11 C 0.3359(6) 0.4375(3) 0.5807(5) 0.0430(11) Uani 1 1 d . . .
C12 C 0.5469(7) 0.4430(3) 0.5873(6) 0.0556(13) Uani 1 1 d . . .
H12A H 0.6037 0.3889 0.6176 0.083 Uiso 1 1 calc R . .
H12B H 0.5998 0.4875 0.6498 0.083 Uiso 1 1 calc R . .
H12C H 0.5681 0.4561 0.4987 0.083 Uiso 1 1 calc R . .
C13 C 0.2523(8) 0.5258(3) 0.5317(6) 0.0599(14) Uani 1 1 d . . .
H13A H 0.1209 0.5247 0.5264 0.090 Uiso 1 1 calc R . .
H13B H 0.2760 0.5381 0.4435 0.090 Uiso 1 1 calc R . .
H13C H 0.3079 0.5695 0.5946 0.090 Uiso 1 1 calc R . .
C14 C 0.3062(6) 0.4199(3) 0.7237(5) 0.0417(11) Uani 1 1 d . . .
C15 C 0.4274(7) 0.3762(3) 0.8286(5) 0.0467(11) Uani 1 1 d . . .
H15A H 0.5528 0.3567 0.8260 0.056 Uiso 1 1 calc R . .
C16 C 0.3469(7) 0.3744(3) 0.9425(5) 0.0558(13) Uani 1 1 d . . .
H16A H 0.4080 0.3544 1.0333 0.067 Uiso 1 1 calc R . .
C17 C 0.1759(9) 0.4168(3) 0.9102(6) 0.0647(16) Uani 1 1 d . . .
H17A H 0.0964 0.4306 0.9738 0.078 Uiso 1 1 calc R . .
C18 C 0.1495(7) 0.4446(3) 0.7765(6) 0.0572(14) Uani 1 1 d . . .
H18A H 0.0454 0.4797 0.7289 0.069 Uiso 1 1 calc R . .
C19 C 0.4727(13) 0.0477(6) 0.7880(7) 0.138(4) Uani 1 1 d . . .
H19A H 0.5643 0.0807 0.7554 0.207 Uiso 1 1 calc R . .
H19B H 0.3725 0.0339 0.7133 0.207 Uiso 1 1 calc R . .
H19C H 0.5278 -0.0044 0.8290 0.207 Uiso 1 1 calc R . .
C20 C 0.2052(10) 0.0511(5) 0.9840(8) 0.103(3) Uani 1 1 d . . .
H20A H 0.1611 0.0864 1.0486 0.155 Uiso 1 1 calc R . .
H20B H 0.2592 -0.0005 1.0279 0.155 Uiso 1 1 calc R . .
H20C H 0.1035 0.0363 0.9110 0.155 Uiso 1 1 calc R . .
C21 C 0.5698(9) 0.1496(5) 1.0526(7) 0.090(2) Uani 1 1 d . . .
H21A H 0.6607 0.1795 1.0146 0.135 Uiso 1 1 calc R . .
H21B H 0.6271 0.1015 1.1051 0.135 Uiso 1 1 calc R . .
H21C H 0.5194 0.1880 1.1102 0.135 Uiso 1 1 calc R . .
B3 B 0.3439(8) 0.2632(3) 0.5142(5) 0.0415(12) Uani 1 1 d . . .
H3 H 0.4752 0.2506 0.5868 0.050 Uiso 1 1 calc R . .
B4 B 0.3355(8) 0.3195(3) 0.3590(6) 0.0483(15) Uani 1 1 d . . .
H4 H 0.4622 0.3432 0.3302 0.058 Uiso 1 1 calc R . .
B5 B 0.1267(8) 0.3780(4) 0.3217(6) 0.0530(15) Uani 1 1 d . . .
H5 H 0.1181 0.4399 0.2677 0.064 Uiso 1 1 calc R . .
B6 B 0.0043(8) 0.3579(4) 0.4544(6) 0.0481(14) Uani 1 1 d . . .
H6 H -0.0835 0.4066 0.4888 0.058 Uiso 1 1 calc R . .
B7 B 0.1557(8) 0.1891(3) 0.4866(6) 0.0440(13) Uani 1 1 d . . .
H7 H 0.1660 0.1274 0.5413 0.053 Uiso 1 1 calc R . .
B8 B 0.2763(10) 0.2081(4) 0.3557(7) 0.0553(15) Uani 1 1 d . . .
H8 H 0.3654 0.1591 0.3236 0.066 Uiso 1 1 calc R . .
B9 B 0.1409(9) 0.2782(4) 0.2389(6) 0.0580(16) Uani 1 1 d . . .
H9 H 0.1403 0.2746 0.1297 0.070 Uiso 1 1 calc R . .
B10 B -0.0607(8) 0.3040(5) 0.2978(6) 0.0585(16) Uani 1 1 d . . .
H10 H -0.1930 0.3182 0.2275 0.070 Uiso 1 1 calc R . .
B11 B -0.0520(8) 0.2481(4) 0.4495(6) 0.0538(16) Uani 1 1 d . . .
H11 H -0.1783 0.2250 0.4796 0.065 Uiso 1 1 calc R . .
B12 B 0.0318(10) 0.1987(4) 0.3175(6) 0.0598(18) Uani 1 1 d . . .
H12 H -0.0393 0.1435 0.2607 0.072 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
Ti1 O1 1.755(3) . ?
Ti1 C2 2.156(4) . ?
Ti1 Cl1 2.2340(15) . ?
Ti1 C16 2.292(5) . ?
Ti1 C17 2.327(5) . ?
Ti1 C15 2.328(5) . ?
Ti1 C18 2.365(5) . ?
Ti1 C14 2.378(4) . ?
Si1 O1 1.663(4) . ?
Si1 C21 1.833(6) . ?
Si1 C19 1.846(7) . ?
Si1 C20 1.861(7) . ?
C1 C11 1.557(6) . ?
C1 C2 1.695(6) . ?
C1 B5 1.704(7) . ?
C1 B4 1.714(7) . ?
C1 B6 1.722(7) . ?
C1 B3 1.731(7) . ?
C2 B6 1.709(7) . ?
C2 B7 1.720(7) . ?
C2 B11 1.719(7) . ?
C2 B3 1.729(6) . ?
C11 C14 1.527(7) . ?
C11 C13 1.542(6) . ?
C11 C12 1.546(6) . ?
C14 C15 1.405(6) . ?
C14 C18 1.424(7) . ?
C15 C16 1.400(7) . ?
C16 C17 1.400(7) . ?
C17 C18 1.387(8) . ?
B3 B7 1.780(8) . ?
B3 B4 1.780(7) . ?
B3 B8 1.786(8) . ?
B4 B5 1.760(8) . ?
B4 B8 1.783(9) . ?
B4 B9 1.788(9) . ?
B5 B9 1.774(9) . ?
B5 B10 1.775(9) . ?
B5 B6 1.793(8) . ?
B6 B11 1.755(8) . ?
B6 B10 1.760(9) . ?
B7 B11 1.757(9) . ?
B7 B12 1.760(8) . ?
B7 B8 1.765(9) . ?
B8 B9 1.752(8) . ?
B8 B12 1.769(10) . ?
B9 B12 1.753(9) . ?
B9 B10 1.761(9) . ?
B10 B11 1.747(9) . ?
B10 B12 1.767(10) . ?
B11 B12 1.757(9) . ?
