#------------------------------------------------------------------------------
#$Date: 2022-09-15 01:26:15 +0300 (Thu, 15 Sep 2022) $
#$Revision: 277847 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/14/4061483.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_4061483
loop_
_publ_author_name
'Cole, Sarah C.'
'Coles, Martyn P.'
'Hitchcock, Peter B.'
_publ_section_title
;
Boroxide Complexes of the group 4 Metals: A 'Non-Innocent'
Ligand in Olefin Polymerisation
;
_journal_issue                   13
_journal_name_full               Organometallics
_journal_page_first              3279
_journal_page_last               3289
_journal_paper_doi               10.1021/om050202+
_journal_volume                  24
_journal_year                    2005
_chemical_formula_moiety         'C61 H73 B3 O3 Ti, C5 H12'
_chemical_formula_sum            'C66 H85 B3 O3 Ti'
_chemical_formula_weight         1006.67
_chemical_name_common            '[B(CH2Ph){OB(mes)2}3].pentane'
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                93.847(2)
_cell_angle_beta                 95.609(2)
_cell_angle_gamma                118.391(2)
_cell_formula_units_Z            2
_cell_length_a                   14.0992(7)
_cell_length_b                   14.5950(7)
_cell_length_c                   17.1898(9)
_cell_measurement_temperature    173(2)
_cell_volume                     3070.8(3)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.089
_cod_database_code               4061483
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 -0.07263(4) -0.31239(4) 0.29244(3) 0.03218(15) Uani 1 1 d . . .
B1 B 0.0234(3) -0.0775(3) 0.26275(19) 0.0375(8) Uani 1 1 d . . .
B2 B -0.2231(3) -0.4209(2) 0.4186(2) 0.0354(7) Uani 1 1 d . . .
B3 B -0.2092(3) -0.4186(3) 0.12700(19) 0.0363(7) Uani 1 1 d . . .
O1 O -0.02139(15) -0.17448(14) 0.28806(11) 0.0396(5) Uani 1 1 d . . .
O2 O -0.14468(15) -0.36254(14) 0.37344(11) 0.0384(5) Uani 1 1 d . . .
O3 O -0.14342(15) -0.38658(14) 0.19826(11) 0.0387(5) Uani 1 1 d . . .
C1 C 0.1471(2) -0.0302(2) 0.25061(18) 0.0400(7) Uani 1 1 d . . .
C2 C 0.2289(2) 0.0546(2) 0.3034(2) 0.0473(8) Uani 1 1 d . . .
C3 C 0.3382(3) 0.0900(3) 0.2959(2) 0.0599(9) Uani 1 1 d . . .
H3 H 0.393 0.1472 0.332 0.072 Uiso 1 1 calc R . .
C4 C 0.3693(3) 0.0445(3) 0.2379(2) 0.0605(10) Uani 1 1 d . . .
C5 C 0.2885(3) -0.0384(3) 0.1862(2) 0.0537(9) Uani 1 1 d . . .
H5 H 0.3087 -0.0699 0.1455 0.064 Uiso 1 1 calc R . .
C6 C 0.1788(2) -0.0773(2) 0.19145(19) 0.0442(7) Uani 1 1 d . . .
C7 C 0.1999(3) 0.1057(3) 0.3693(2) 0.0655(10) Uani 1 1 d . . .
H7A H 0.1448 0.1238 0.3479 0.098 Uiso 1 1 calc R . .
H7B H 0.2653 0.1697 0.3948 0.098 Uiso 1 1 calc R . .
H7C H 0.1708 0.0569 0.4081 0.098 Uiso 1 1 calc R . .
C8 C 0.4886(3) 0.0851(3) 0.2301(3) 0.0911(15) Uani 1 1 d . . .
H8A H 0.4993 0.0264 0.2108 0.137 Uiso 1 1 calc R . .
H8B H 0.5332 0.1179 0.2817 0.137 Uiso 1 1 calc R . .
H8C H 0.5101 0.137 0.1929 0.137 Uiso 1 1 calc R . .
C9 C 0.0958(3) -0.1682(3) 0.1311(2) 0.0572(9) Uani 1 1 d . . .
H9A H 0.1053 -0.1481 0.078 0.086 Uiso 1 1 calc R . .
H9B H 0.022 -0.1857 0.1408 0.086 Uiso 1 1 calc R . .
H9C H 0.1063 -0.2294 0.1356 0.086 Uiso 1 1 calc R . .
C10 C -0.0464(2) -0.0199(2) 0.25204(16) 0.0351(6) Uani 1 1 d . . .
C11 C -0.0454(2) 0.0325(2) 0.18581(17) 0.0394(7) Uani 1 1 d . . .
C12 C -0.1050(2) 0.0856(2) 0.17859(18) 0.0456(8) Uani 1 1 d . . .
H12 H -0.1025 0.1208 0.1337 0.055 Uiso 1 1 calc R . .
C13 C -0.1677(3) 0.0889(2) 0.23458(19) 0.0479(8) Uani 1 1 d . . .
C14 C -0.1699(3) 0.0365(2) 0.29954(19) 0.0479(8) Uani 1 1 d . . .
H14 H -0.2125 0.0376 0.3388 0.057 Uiso 1 1 calc R . .
C15 C -0.1116(2) -0.0177(2) 0.30871(17) 0.0384(7) Uani 1 1 d . . .
C16 C 0.0162(3) 0.0304(3) 0.1188(2) 0.0600(9) Uani 1 1 d . . .
H16A H 0.0074 0.0721 0.0792 0.09 Uiso 1 1 calc R . .
H16B H -0.0127 -0.0423 0.0947 0.09 Uiso 1 1 calc R . .
H16C H 0.0937 0.0601 0.1393 0.09 Uiso 1 1 calc R . .
C17 C -0.2292(3) 0.1494(3) 0.2272(2) 0.0777(12) Uani 1 1 d . . .
H17A H -0.1786 0.2245 0.2423 0.116 Uiso 1 1 calc R . .
H17B H -0.2853 0.1255 0.2619 0.116 Uiso 1 1 calc R . .
H17C H -0.2639 0.1375 0.1725 0.116 Uiso 1 1 calc R . .
C18 C -0.1188(3) -0.0704(2) 0.38247(18) 0.0467(8) Uani 1 1 d . . .
H18A H -0.147 -0.0414 0.4215 0.07 Uiso 1 1 calc R . .
H18B H -0.0461 -0.0577 0.4043 0.07 Uiso 1 1 calc R . .
H18C H -0.1679 -0.1461 0.3694 0.07 Uiso 1 1 calc R . .
C19 C -0.1876(2) -0.4134(2) 0.50878(16) 0.0344(6) Uani 1 1 d . . .
C20 C -0.1100(2) -0.3165(2) 0.55350(17) 0.0384(7) Uani 1 1 d . . .
C21 C -0.0783(3) -0.3110(2) 0.63376(17) 0.0460(8) Uani 1 1 d . . .
H21 H -0.0282 -0.2446 0.6629 0.055 Uiso 1 1 calc R . .
C22 C -0.1177(3) -0.3998(3) 0.67233(18) 0.0489(8) Uani 1 1 d . . .
C23 C -0.1941(3) -0.4947(3) 0.62867(18) 0.0463(8) Uani 1 1 d . . .
H23 H -0.2222 -0.5563 0.6541 0.056 Uiso 1 1 calc R . .
C24 C -0.2311(2) -0.5030(2) 0.54918(17) 0.0383(7) Uani 1 1 d . . .
C25 C -0.0617(3) -0.2141(2) 0.51858(18) 0.0456(7) Uani 1 1 d . . .
H25A H -0.0242 -0.1553 0.5611 0.068 Uiso 1 1 calc R . .
H25B H -0.1201 -0.2079 0.4877 0.068 Uiso 1 1 calc R . .
H25C H -0.0096 -0.2129 0.4843 0.068 Uiso 1 1 calc R . .
C26 C -0.0787(4) -0.3915(3) 0.7583(2) 0.0736(11) Uani 1 1 d . . .
H26A H -0.1313 -0.4527 0.7803 0.11 Uiso 1 1 calc R . .
H26B H -0.0717 -0.3273 0.7863 0.11 Uiso 1 1 calc R . .
H26C H -0.0077 -0.389 0.7645 0.11 Uiso 1 1 calc R . .
C27 C -0.3169(3) -0.6097(2) 0.50843(19) 0.0487(8) Uani 1 1 d . . .
H27A H -0.3283 -0.6625 0.5441 0.073 Uiso 1 1 calc R . .
H27B H -0.2928 -0.6271 0.4608 0.073 Uiso 1 1 calc R . .
H27C H -0.3854 -0.6087 0.494 0.073 Uiso 1 1 calc R . .
C28 C -0.3425(2) -0.4888(2) 0.37183(17) 0.0367(7) Uani 1 1 d . . .
C29 C -0.4227(2) -0.4620(2) 0.38741(18) 0.0442(7) Uani 1 1 d . . .
C30 C -0.5264(3) -0.5174(3) 0.3445(2) 0.0575(9) Uani 1 1 d . . .
H30 H -0.5797 -0.4979 0.3549 0.069 Uiso 1 1 calc R . .
C31 C -0.5543(3) -0.6004(3) 0.2869(2) 0.0601(9) Uani 1 1 d . . .
C32 C -0.4747(3) -0.6266(3) 0.2722(2) 0.0534(8) Uani 1 1 d . . .
H32 H -0.4928 -0.6836 0.2329 0.064 Uiso 1 1 calc R . .
C33 C -0.3693(2) -0.5723(2) 0.31310(18) 0.0414(7) Uani 1 1 d . . .
C34 C -0.3962(3) -0.3715(3) 0.4500(2) 0.0624(10) Uani 1 1 d . . .
H34A H -0.4597 -0.3606 0.4502 0.094 Uiso 1 1 calc R . .
H34B H -0.3342 -0.3075 0.4383 0.094 Uiso 1 1 calc R . .
H34C H -0.3778 -0.388 0.5018 0.094 Uiso 1 1 calc R . .
C35 C -0.6676(3) -0.6598(4) 0.2388(3) 0.0905(14) Uani 1 1 d . . .
H35A H -0.6721 -0.6209 0.1956 0.136 Uiso 1 1 calc R . .
H35B H -0.722 -0.667 0.2728 0.136 Uiso 1 1 calc R . .
H35C H -0.6815 -0.7296 0.2172 0.136 Uiso 1 1 calc R . .
C36 C -0.2877(3) -0.6076(2) 0.2950(2) 0.0501(8) Uani 1 1 d . . .
H36A H -0.2165 -0.5597 0.3261 0.075 Uiso 1 1 calc R . .
H36B H -0.2813 -0.6069 0.2387 0.075 Uiso 1 1 calc R . .
H36C H -0.3126 -0.6789 0.3083 0.075 Uiso 1 1 calc R . .
C37 C -0.2353(2) -0.3345(2) 0.09070(17) 0.0377(7) Uani 1 1 d . . .
C38 C -0.2809(2) -0.2837(2) 0.13338(17) 0.0397(7) Uani 1 1 d . . .
C39 C -0.2968(2) -0.2054(2) 0.10186(19) 0.0475(8) Uani 1 1 d . . .
H39 H -0.3273 -0.1712 0.1313 0.057 Uiso 1 1 calc R . .
C40 C -0.2695(3) -0.1764(2) 0.0291(2) 0.0502(8) Uani 1 1 d . . .
C41 C -0.2263(3) -0.2277(2) -0.01345(19) 0.0505(8) Uani 1 1 d . . .
H41 H -0.2084 -0.2091 -0.064 0.061 Uiso 1 1 calc R . .
C42 C -0.2084(2) -0.3055(2) 0.01566(17) 0.0430(7) Uani 1 1 d . . .
C43 C -0.3164(3) -0.3125(3) 0.21186(19) 0.0541(9) Uani 1 1 d . . .
H43A H -0.2588 -0.2638 0.2541 0.081 Uiso 1 1 calc R . .
H43B H -0.3306 -0.3843 0.2167 0.081 Uiso 1 1 calc R . .
H43C H -0.3831 -0.3083 0.216 0.081 Uiso 1 1 calc R . .
C44 C -0.2848(3) -0.0891(3) -0.0036(2) 0.0721(11) Uani 1 1 d . . .
H44A H -0.2133 -0.0277 -0.0038 0.108 Uiso 1 1 calc R . .
H44B H -0.3269 -0.0697 0.0296 0.108 Uiso 1 1 calc R . .
H44C H -0.324 -0.1136 -0.0575 0.108 Uiso 1 1 calc R . .
C45 C -0.1576(3) -0.3555(3) -0.0335(2) 0.0631(10) Uani 1 1 d . . .
H45A H -0.144 -0.3244 -0.0828 0.095 Uiso 1 1 calc R . .
H45B H -0.2073 -0.4312 -0.0454 0.095 Uiso 1 1 calc R . .
H45C H -0.0886 -0.3431 -0.0041 0.095 Uiso 1 1 calc R . .
C46 C -0.2501(3) -0.5341(2) 0.08854(16) 0.0417(7) Uani 1 1 d . . .
C47 C -0.1770(3) -0.5743(2) 0.08296(17) 0.0470(8) Uani 1 1 d . . .
C48 C -0.2172(4) -0.6804(3) 0.05652(19) 0.0591(10) Uani 1 1 d . . .
H48 H -0.1673 -0.7063 0.0521 0.071 Uiso 1 1 calc R . .
C49 C -0.3270(4) -0.7484(3) 0.0367(2) 0.0648(10) Uani 1 1 d . . .
C50 C -0.3979(3) -0.7089(2) 0.0407(2) 0.0617(10) Uani 1 1 d . . .
H50 H -0.4739 -0.7552 0.0263 0.074 Uiso 1 1 calc R . .
C51 C -0.3620(3) -0.6028(2) 0.06530(18) 0.0491(8) Uani 1 1 d . . .
C52 C -0.0553(3) -0.5044(3) 0.1028(2) 0.0600(9) Uani 1 1 d . . .
H52A H -0.0351 -0.4863 0.1601 0.09 Uiso 1 1 calc R . .
H52B H -0.0335 -0.4401 0.0781 0.09 Uiso 1 1 calc R . .
H52C H -0.0182 -0.5415 0.0831 0.09 Uiso 1 1 calc R . .
C53 C -0.3710(4) -0.8652(3) 0.0097(3) 0.0982(16) Uani 1 1 d . . .
H53A H -0.31 -0.8789 0.0052 0.147 Uiso 1 1 calc R . .
H53B H -0.4171 -0.8849 -0.0416 0.147 Uiso 1 1 calc R . .
H53C H -0.4143 -0.9066 0.0483 0.147 Uiso 1 1 calc R . .
C54 C -0.4455(3) -0.5663(3) 0.0669(2) 0.0654(10) Uani 1 1 d . . .
H54A H -0.4451 -0.5411 0.1213 0.098 Uiso 1 1 calc R . .
H54B H -0.518 -0.6249 0.046 0.098 Uiso 1 1 calc R . .
H54C H -0.4278 -0.5092 0.0344 0.098 Uiso 1 1 calc R . .
C55 C 0.0614(2) -0.3367(2) 0.31110(18) 0.0450(7) Uani 1 1 d . . .
H55A H 0.0363 -0.4126 0.3107 0.054 Uiso 1 1 calc R . .
H55B H 0.1059 -0.312 0.2681 0.054 Uiso 1 1 calc R . .
C56 C 0.1287(3) -0.2787(3) 0.38814(19) 0.0466(8) Uani 1 1 d . . .
C57 C 0.1044(3) -0.3214(3) 0.4580(2) 0.0585(9) Uani 1 1 d . . .
H57 H 0.045 -0.3901 0.4567 0.07 Uiso 1 1 calc R . .
C58 C 0.1663(4) -0.2645(4) 0.5303(2) 0.0765(13) Uani 1 1 d . . .
H58 H 0.1485 -0.2942 0.5778 0.092 Uiso 1 1 calc R . .
C59 C 0.2532(4) -0.1654(4) 0.5323(3) 0.0823(13) Uani 1 1 d . . .
H59 H 0.2964 -0.1269 0.5811 0.099 Uiso 1 1 calc R . .
C60 C 0.2773(4) -0.1225(4) 0.4636(3) 0.0814(12) Uani 1 1 d . . .
H60 H 0.3371 -0.0539 0.4653 0.098 Uiso 1 1 calc R . .
C61 C 0.2166(3) -0.1771(3) 0.3925(2) 0.0639(10) Uani 1 1 d . . .
H61 H 0.2343 -0.1456 0.3456 0.077 Uiso 1 1 calc R . .
C62 C 0.5389(5) -0.1296(5) 0.3896(5) 0.149(3) Uani 1 1 d . A 1
H62A H 0.6131 -0.1156 0.4078 0.223 Uiso 1 1 calc R A 1
H62B H 0.4913 -0.166 0.4279 0.223 Uiso 1 1 calc R A 1
H62C H 0.5391 -0.0631 0.3843 0.223 Uiso 1 1 calc R A 1
C63 C 0.5001(12) -0.1932(11) 0.3158(6) 0.231(5) Uani 1 1 d . A 1
H63A H 0.5588 -0.1535 0.2847 0.277 Uiso 1 1 calc R A 1
H63B H 0.5091 -0.2544 0.3274 0.277 Uiso 1 1 calc R A 1
C64 C 0.4248(8) -0.2306(7) 0.2691(7) 0.190(4) Uani 1 1 d . A 1
H64A H 0.4155 -0.17 0.256 0.227 Uiso 1 1 calc R A 1
H64B H 0.365 -0.2704 0.2994 0.227 Uiso 1 1 calc R A 1
C65 C 0.3891(8) -0.3009(13) 0.1895(5) 0.256(8) Uani 1 1 d . A 1
H65A H 0.4353 -0.2604 0.1511 0.307 Uiso 1 1 calc R A 1
H65B H 0.4017 -0.3613 0.1961 0.307 Uiso 1 1 calc R A 1
C66 C 0.2882(8) -0.3359(6) 0.1610(5) 0.173(3) Uani 1 1 d . A 1
H66A H 0.271 -0.3796 0.1104 0.259 Uiso 1 1 calc R A 1
H66B H 0.2752 -0.2767 0.1533 0.259 Uiso 1 1 calc R A 1
H66C H 0.2416 -0.3781 0.1979 0.259 Uiso 1 1 calc R A 1
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 O3 1.7918(19) . ?
Ti O2 1.7923(18) . ?
Ti O1 1.7965(18) . ?
Ti C55 2.081(3) . ?
B1 O1 1.371(4) . ?
B1 C10 1.575(4) . ?
B1 C1 1.584(4) . ?
B2 O2 1.383(4) . ?
B2 C19 1.561(4) . ?
B2 C28 1.582(4) . ?
B3 O3 1.367(4) . ?
B3 C46 1.568(4) . ?
B3 C37 1.588(4) . ?
C1 C2 1.404(4) . ?
C1 C6 1.412(4) . ?
C2 C3 1.397(4) . ?
C2 C7 1.509(4) . ?
C3 C4 1.379(5) . ?
C4 C5 1.377(5) . ?
C4 C8 1.517(4) . ?
C5 C6 1.386(4) . ?
C6 C9 1.519(5) . ?
C10 C11 1.411(4) . ?
C10 C15 1.412(4) . ?
C11 C12 1.390(4) . ?
C11 C16 1.516(4) . ?
C12 C13 1.382(4) . ?
C13 C14 1.390(4) . ?
C13 C17 1.507(4) . ?
C14 C15 1.391(4) . ?
C15 C18 1.514(4) . ?
C19 C20 1.416(4) . ?
C19 C24 1.419(4) . ?
C20 C21 1.393(4) . ?
C20 C25 1.513(4) . ?
C21 C22 1.389(4) . ?
C22 C23 1.388(5) . ?
C22 C26 1.502(4) . ?
C23 C24 1.390(4) . ?
C24 C27 1.508(4) . ?
C28 C33 1.403(4) . ?
C28 C29 1.404(4) . ?
C29 C30 1.386(4) . ?
C29 C34 1.517(5) . ?
C30 C31 1.382(5) . ?
C31 C32 1.386(5) . ?
C31 C35 1.521(5) . ?
C32 C33 1.390(4) . ?
C33 C36 1.516(4) . ?
C37 C38 1.405(4) . ?
C37 C42 1.415(4) . ?
C38 C39 1.397(4) . ?
C38 C43 1.502(4) . ?
C39 C40 1.379(4) . ?
C40 C41 1.383(4) . ?
C40 C44 1.524(4) . ?
C41 C42 1.389(4) . ?
C42 C45 1.513(4) . ?
C46 C51 1.404(4) . ?
C46 C47 1.415(4) . ?
C47 C48 1.396(4) . ?
C47 C52 1.508(5) . ?
C48 C49 1.374(5) . ?
C49 C50 1.377(5) . ?
C49 C53 1.528(5) . ?
C50 C51 1.399(4) . ?
C51 C54 1.508(5) . ?
C55 C56 1.487(4) . ?
C56 C57 1.387(4) . ?
C56 C61 1.399(5) . ?
C57 C58 1.399(5) . ?
C58 C59 1.376(6) . ?
C59 C60 1.369(6) . ?
C60 C61 1.371(5) . ?
C62 C63 1.412(10) . ?
C63 C64 1.137(11) . ?
C64 C65 1.539(13) . ?
C65 C66 1.290(10) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30659603
