#------------------------------------------------------------------------------
#$Date: 2015-03-11 07:53:05 +0200 (Wed, 11 Mar 2015) $
#$Revision: 133796 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/31/4063182.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_4063182
loop_
_publ_author_name
'Groysman, Stanislav'
'Goldberg, Israel'
'Kol, Moshe'
'Genizi, Elisheva'
'Goldschmidt, Zeev'
_publ_section_title
;
Tribenzyl Tantalum(V) Complexes of Amine Bis(phenolate) Ligands: 
Investigation of α-Abstraction vs Ligand Backbone β-Abstraction Paths
;
_journal_issue                   8
_journal_name_full               Organometallics
_journal_page_first              1880
_journal_page_last               1890
_journal_paper_doi               10.1021/om0499761
_journal_volume                  23
_journal_year                    2004
_chemical_formula_sum            'C41 H49 Cl4 N2 O2.5 Ta'
_chemical_formula_weight         932.57
_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                114.9990(6)
_cell_angle_beta                 98.7160(6)
_cell_angle_gamma                94.7980(12)
_cell_formula_units_Z            2
_cell_length_a                   11.6050(2)
_cell_length_b                   13.2170(2)
_cell_length_c                   14.6460(3)
_cell_measurement_temperature    110(2)
_cell_volume                     1984.95(6)
_diffrn_ambient_temperature      110(2)
_exptl_crystal_density_diffrn    1.560
_cod_database_code               4063182
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
Ta1 Ta 0.208626(11) -0.214596(11) 0.231784(10) 0.01531(5) Uani 1 1 d . . .
O2 O 0.06731(19) -0.25016(19) 0.27257(18) 0.0163(5) Uani 1 1 d . . .
O3 O 0.3643(2) -0.2323(2) 0.21082(19) 0.0201(5) Uani 1 1 d . . .
N4 N 0.2253(2) -0.4084(2) 0.2174(2) 0.0148(6) Uani 1 1 d . . .
C5 C 0.1108(3) -0.2995(3) 0.0669(3) 0.0186(7) Uani 1 1 d . . .
H5A H 0.1689 -0.2974 0.0245 0.022 Uiso 1 1 calc R . .
H5B H 0.0866 -0.3802 0.0498 0.022 Uiso 1 1 calc R . .
C6 C 0.2137(3) -0.0702(3) 0.1867(3) 0.0177(7) Uani 1 1 d . . .
H6A H 0.2980 -0.0393 0.1973 0.021 Uiso 1 1 calc R . .
H6B H 0.1809 -0.1034 0.1118 0.021 Uiso 1 1 calc R . .
C7 C 0.2590(3) -0.0583(3) 0.3800(3) 0.0210(7) Uani 1 1 d . . .
H7A H 0.3227 -0.0047 0.3785 0.025 Uiso 1 1 calc R . .
H7B H 0.1904 -0.0200 0.3982 0.025 Uiso 1 1 calc R . .
C8 C 0.0043(3) -0.2600(3) 0.0301(3) 0.0195(7) Uani 1 1 d . . .
C9 C 0.2257(3) -0.1371(3) 0.5058(3) 0.0208(7) Uani 1 1 d . . .
H9 H 0.1459 -0.1256 0.4972 0.025 Uiso 1 1 calc R . .
C10 C 0.2657(3) -0.1835(3) 0.5718(3) 0.0251(8) Uani 1 1 d . . .
H10 H 0.2132 -0.2035 0.6076 0.030 Uiso 1 1 calc R . .
C11 C 0.3823(4) -0.2006(3) 0.5853(3) 0.0299(9) Uani 1 1 d . . .
H11 H 0.4098 -0.2322 0.6304 0.036 Uiso 1 1 calc R . .
C12 C 0.4584(3) -0.1714(3) 0.5329(3) 0.0270(8) Uani 1 1 d . . .
H12 H 0.5383 -0.1826 0.5424 0.032 Uiso 1 1 calc R . .
C13 C 0.4187(3) -0.1261(3) 0.4666(3) 0.0229(7) Uani 1 1 d . . .
H13 H 0.4716 -0.1075 0.4304 0.028 Uiso 1 1 calc R . .
C14 C 0.1523(3) 0.0285(3) 0.2379(3) 0.0181(7) Uani 1 1 d . . .
C15 C 0.2149(3) 0.1377(3) 0.2964(3) 0.0223(7) Uani 1 1 d . . .
H15 H 0.2985 0.1498 0.3056 0.027 Uiso 1 1 calc R . .
C16 C 0.1581(4) 0.2295(3) 0.3418(3) 0.0293(9) Uani 1 1 d . . .
H16 H 0.2027 0.3034 0.3809 0.035 Uiso 1 1 calc R . .
C17 C 0.0365(4) 0.2131(4) 0.3298(3) 0.0323(9) Uani 1 1 d . . .
H17 H -0.0027 0.2755 0.3609 0.039 Uiso 1 1 calc R . .
C18 C -0.0279(4) 0.1052(4) 0.2721(3) 0.0324(9) Uani 1 1 d . . .
H18 H -0.1115 0.0935 0.2636 0.039 Uiso 1 1 calc R . .
C19 C 0.0295(3) 0.0137(3) 0.2265(3) 0.0243(8) Uani 1 1 d . . .
H19 H -0.0156 -0.0599 0.1871 0.029 Uiso 1 1 calc R . .
C20 C 0.3012(3) -0.1071(3) 0.4518(3) 0.0201(7) Uani 1 1 d . . .
C21 C -0.1035(3) -0.2749(3) 0.0595(3) 0.0223(7) Uani 1 1 d . . .
H21 H -0.1101 -0.3152 0.0995 0.027 Uiso 1 1 calc R . .
C22 C -0.1997(3) -0.2320(3) 0.0311(3) 0.0268(8) Uani 1 1 d . . .
H22 H -0.2712 -0.2421 0.0527 0.032 Uiso 1 1 calc R . .
C23 C -0.1931(4) -0.1742(4) -0.0286(3) 0.0316(9) Uani 1 1 d . . .
H23 H -0.2591 -0.1436 -0.0469 0.038 Uiso 1 1 calc R . .
C24 C -0.0893(4) -0.1615(4) -0.0613(3) 0.0307(9) Uani 1 1 d . . .
H24 H -0.0840 -0.1231 -0.1030 0.037 Uiso 1 1 calc R . .
C25 C 0.0074(3) -0.2053(3) -0.0328(3) 0.0257(8) Uani 1 1 d . . .
H25 H 0.0776 -0.1977 -0.0570 0.031 Uiso 1 1 calc R . .
C26 C 0.0104(3) -0.3209(3) 0.3018(3) 0.0164(7) Uani 1 1 d . . .
C27 C -0.0703(3) -0.2827(3) 0.3660(3) 0.0188(7) Uani 1 1 d . . .
C28 C -0.1266(3) -0.3518(3) 0.4004(3) 0.0223(7) Uani 1 1 d . . .
H28 H -0.1817 -0.3256 0.4435 0.027 Uiso 1 1 calc R . .
C29 C -0.1009(3) -0.4609(3) 0.3705(3) 0.0221(7) Uani 1 1 d . . .
C30 C -0.0239(3) -0.5021(3) 0.3045(3) 0.0204(7) Uani 1 1 d . . .
H30 H -0.0086 -0.5773 0.2840 0.024 Uiso 1 1 calc R . .
C31 C 0.0307(3) -0.4329(3) 0.2686(3) 0.0169(7) Uani 1 1 d . . .
C32 C 0.1061(3) -0.4792(3) 0.1897(3) 0.0175(7) Uani 1 1 d . . .
H32A H 0.1169 -0.5562 0.1804 0.021 Uiso 1 1 calc R . .
H32B H 0.0635 -0.4859 0.1230 0.021 Uiso 1 1 calc R . .
C33 C 0.2908(3) -0.3936(3) 0.3194(3) 0.0157(6) Uani 1 1 d . . .
H33A H 0.2452 -0.3529 0.3717 0.019 Uiso 1 1 calc R . .
H33B H 0.3672 -0.3436 0.3362 0.019 Uiso 1 1 calc R . .
C34 C 0.3171(3) -0.4988(3) 0.3317(3) 0.0201(7) Uani 1 1 d . . .
H34A H 0.3284 -0.4815 0.4055 0.024 Uiso 1 1 calc R . .
H34B H 0.2480 -0.5599 0.2940 0.024 Uiso 1 1 calc R . .
N35 N 0.4224(3) -0.5397(3) 0.2938(2) 0.0213(6) Uani 1 1 d . . .
C36 C 0.5309(3) -0.4664(4) 0.3601(3) 0.0286(9) Uani 1 1 d . . .
H36A H 0.5367 -0.4616 0.4293 0.043 Uiso 1 1 calc R . .
H36B H 0.5308 -0.3906 0.3637 0.043 Uiso 1 1 calc R . .
H36C H 0.5986 -0.4972 0.3322 0.043 Uiso 1 1 calc R . .
C37 C 0.4249(4) -0.6549(3) 0.2822(3) 0.0312(9) Uani 1 1 d . . .
H37A H 0.4936 -0.6823 0.2538 0.047 Uiso 1 1 calc R . .
H37B H 0.3524 -0.7045 0.2355 0.047 Uiso 1 1 calc R . .
H37C H 0.4305 -0.6550 0.3496 0.047 Uiso 1 1 calc R . .
C38 C 0.2878(3) -0.4695(3) 0.1325(3) 0.0179(7) Uani 1 1 d . . .
H38A H 0.2442 -0.4723 0.0677 0.021 Uiso 1 1 calc R . .
H38B H 0.2858 -0.5484 0.1230 0.021 Uiso 1 1 calc R . .
C39 C 0.4148(3) -0.4164(3) 0.1512(3) 0.0171(7) Uani 1 1 d . . .
C40 C 0.5014(3) -0.4856(3) 0.1277(3) 0.0188(7) Uani 1 1 d . . .
H40 H 0.4803 -0.5656 0.0982 0.023 Uiso 1 1 calc R . .
C41 C 0.6180(3) -0.4367(3) 0.1475(3) 0.0207(7) Uani 1 1 d . . .
C42 C 0.6524(3) -0.3209(3) 0.1896(3) 0.0230(8) Uani 1 1 d . . .
H42 H 0.7333 -0.2890 0.2037 0.028 Uiso 1 1 calc R . .
C43 C 0.5660(3) -0.2517(3) 0.2110(3) 0.0197(7) Uani 1 1 d . . .
C44 C 0.4476(3) -0.3000(3) 0.1906(3) 0.0184(7) Uani 1 1 d . . .
Cl45 Cl -0.09876(8) -0.14552(8) 0.40402(7) 0.02502(19) Uani 1 1 d . . .
Cl46 Cl -0.16823(9) -0.54733(9) 0.41712(9) 0.0340(2) Uani 1 1 d . . .
Cl47 Cl 0.60477(8) -0.10636(8) 0.26255(8) 0.0299(2) Uani 1 1 d . . .
Cl48 Cl 0.72616(8) -0.52314(8) 0.12196(7) 0.02605(19) Uani 1 1 d . . .
O49 O 0.5000 0.0000 0.0000 0.159(4) Uiso 1 2 d S . .
C50 C 0.6631(12) 0.1605(11) 0.1073(10) 0.154(4) Uiso 1 1 d . . .
C51 C 0.5718(14) 0.1300(13) 0.0222(13) 0.105(5) Uiso 0.60 1 d P . .
C51' C 0.577(3) 0.058(3) 0.088(2) 0.137(10) Uiso 0.40 1 d P . .
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
Ta1 O3 1.895(2) . ?
Ta1 O2 1.916(2) . ?
Ta1 C7 2.224(4) . ?
Ta1 C5 2.246(3) . ?
Ta1 C6 2.267(3) . ?
Ta1 N4 2.506(3) . ?
O2 C26 1.346(4) . ?
O3 C44 1.353(4) . ?
N4 C33 1.494(4) . ?
N4 C32 1.499(4) . ?
N4 C38 1.499(4) . ?
C5 C8 1.496(5) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C14 1.505(5) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C20 1.493(5) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C25 1.393(5) . ?
C8 C21 1.407(5) . ?
C9 C10 1.392(5) . ?
C9 C20 1.403(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.390(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.385(6) . ?
C11 H11 0.9500 . ?
C12 C13 1.385(5) . ?
C12 H12 0.9500 . ?
C13 C20 1.408(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.391(5) . ?
C14 C19 1.397(5) . ?
C15 C16 1.391(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.382(6) . ?
C16 H16 0.9500 . ?
C17 C18 1.385(6) . ?
C17 H17 0.9500 . ?
C18 C19 1.392(5) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C21 C22 1.381(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.390(6) . ?
C22 H22 0.9500 . ?
C23 C24 1.385(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.393(5) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 C27 1.401(5) . ?
C26 C31 1.403(5) . ?
C27 C28 1.380(5) . ?
C27 Cl45 1.734(4) . ?
C28 C29 1.392(5) . ?
C28 H28 0.9500 . ?
C29 C30 1.389(5) . ?
C29 Cl46 1.747(4) . ?
C30 C31 1.388(5) . ?
C30 H30 0.9500 . ?
C31 C32 1.507(4) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.526(4) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 N35 1.468(4) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
N35 C36 1.449(5) . ?
N35 C37 1.462(5) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C39 1.510(5) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C44 1.390(5) . ?
C39 C40 1.399(4) . ?
C40 C41 1.381(5) . ?
C40 H40 0.9500 . ?
C41 C42 1.382(5) . ?
C41 Cl48 1.744(3) . ?
C42 C43 1.395(5) . ?
C42 H42 0.9500 . ?
C43 C44 1.398(5) . ?
C43 Cl47 1.729(4) . ?
O49 C51' 1.33(3) 2_655 ?
O49 C51' 1.33(3) . ?
O49 C51 1.720(16) . ?
O49 C51 1.720(16) 2_655 ?
C50 C51 1.394(18) . ?
C50 C51' 1.50(3) . ?
C51 C51' 1.61(3) . ?
