#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/31/4063186.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_4063186
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-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            'C37 H42 N O3.5 Ta'
_chemical_formula_weight         737.67
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 100.6760(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.8330(3)
_cell_length_b                   10.6670(2)
_cell_length_c                   19.8790(4)
_cell_measurement_temperature    110(2)
_cell_volume                     3299.26(11)
_diffrn_ambient_temperature      110(2)
_exptl_crystal_density_diffrn    1.485
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               4063186
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x-1/2, -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
Ta1 Ta 0.233710(13) 0.044912(19) 0.222774(10) 0.02123(7) Uani 1 1 d . . .
O2 O 0.2629(2) -0.0617(3) 0.30534(17) 0.0245(8) Uani 1 1 d . . .
O3 O 0.2308(2) 0.1274(3) 0.13518(16) 0.0265(8) Uani 1 1 d . . .
N4 N 0.3661(3) 0.1137(4) 0.2456(2) 0.0246(10) Uani 1 1 d . . .
O5 O 0.3236(2) -0.0975(3) 0.17841(17) 0.0268(8) Uani 1 1 d . . .
C6 C 0.3221(3) 0.1615(5) 0.3000(2) 0.0265(12) Uani 1 1 d . . .
H6 H 0.3194 0.2439 0.3006 0.032 Uiso 1 1 d R . .
C7 C 0.1281(3) 0.1671(5) 0.2406(3) 0.0287(12) Uani 1 1 d . . .
H7A H 0.0811 0.1592 0.2003 0.034 Uiso 1 1 calc R . .
H7B H 0.1061 0.1328 0.2803 0.034 Uiso 1 1 calc R . .
C8 C 0.1328(3) -0.1040(5) 0.1875(3) 0.0263(12) Uani 1 1 d . . .
H8A H 0.1173 -0.0990 0.1370 0.032 Uiso 1 1 calc R . .
H8B H 0.1599 -0.1869 0.1988 0.032 Uiso 1 1 calc R . .
C9 C 0.1443(3) 0.3030(5) 0.2532(3) 0.0228(11) Uani 1 1 d . . .
C10 C 0.1650(3) 0.3517(5) 0.3188(3) 0.0274(12) Uani 1 1 d . . .
H10 H 0.1681 0.2964 0.3567 0.033 Uiso 1 1 calc R . .
C11 C 0.1814(4) 0.4782(5) 0.3315(3) 0.0301(13) Uani 1 1 d . . .
H11 H 0.1958 0.5081 0.3771 0.036 Uiso 1 1 calc R . .
C12 C 0.1767(4) 0.5601(5) 0.2771(3) 0.0321(13) Uani 1 1 d . . .
H12 H 0.1876 0.6469 0.2852 0.039 Uiso 1 1 calc R . .
C13 C 0.1561(4) 0.5154(5) 0.2110(3) 0.0298(13) Uani 1 1 d . . .
H13 H 0.1517 0.5717 0.1735 0.036 Uiso 1 1 calc R . .
C14 C 0.1417(4) 0.3881(5) 0.1993(3) 0.0302(13) Uani 1 1 d . . .
H14 H 0.1299 0.3580 0.1535 0.036 Uiso 1 1 calc R . .
C15 C 0.0517(4) -0.1014(5) 0.2149(3) 0.0254(12) Uani 1 1 d . . .
C16 C -0.0247(3) -0.0531(5) 0.1774(3) 0.0290(12) Uani 1 1 d . . .
H16 H -0.0256 -0.0243 0.1321 0.035 Uiso 1 1 calc R . .
C17 C -0.0994(4) -0.0460(5) 0.2047(3) 0.0328(13) Uani 1 1 d . . .
H17 H -0.1503 -0.0132 0.1775 0.039 Uiso 1 1 calc R . .
C18 C -0.1006(4) -0.0861(5) 0.2709(3) 0.0366(14) Uani 1 1 d . . .
H18 H -0.1514 -0.0809 0.2898 0.044 Uiso 1 1 calc R . .
C19 C -0.0252(4) -0.1340(6) 0.3085(3) 0.0352(13) Uani 1 1 d . . .
H19 H -0.0245 -0.1618 0.3540 0.042 Uiso 1 1 calc R . .
C20 C 0.0486(4) -0.1423(5) 0.2818(3) 0.0305(12) Uani 1 1 d . . .
H20 H 0.0989 -0.1766 0.3091 0.037 Uiso 1 1 calc R . .
C21 C 0.3071(3) -0.0221(5) 0.3673(2) 0.0250(12) Uani 1 1 d . . .
C22 C 0.3175(4) -0.0957(5) 0.4256(3) 0.0305(13) Uani 1 1 d . . .
C23 C 0.3618(4) -0.0386(6) 0.4862(3) 0.0328(13) Uani 1 1 d . . .
H23 H 0.3692 -0.0855 0.5275 0.039 Uiso 1 1 calc R . .
C24 C 0.3951(4) 0.0814(5) 0.4888(3) 0.0318(13) Uani 1 1 d . . .
C25 C 0.3839(3) 0.1509(5) 0.4288(3) 0.0317(13) Uani 1 1 d . . .
H25 H 0.4062 0.2337 0.4296 0.038 Uiso 1 1 calc R . .
C26 C 0.3404(4) 0.1010(5) 0.3673(3) 0.0277(12) Uani 1 1 d . . .
C27 C 0.4311(3) 0.0123(5) 0.2586(3) 0.0261(12) Uani 1 1 d . . .
H27A H 0.4259 -0.0332 0.3011 0.031 Uiso 1 1 calc R . .
H27B H 0.4896 0.0484 0.2645 0.031 Uiso 1 1 calc R . .
C28 C 0.4166(3) -0.0775(5) 0.1982(3) 0.0271(12) Uani 1 1 d . . .
H28A H 0.4397 -0.0413 0.1595 0.033 Uiso 1 1 calc R . .
H28B H 0.4461 -0.1581 0.2112 0.033 Uiso 1 1 calc R . .
C29 C 0.3035(4) -0.1771(5) 0.1192(3) 0.0332(13) Uani 1 1 d . . .
H29A H 0.3251 -0.1387 0.0808 0.050 Uiso 1 1 calc R . .
H29B H 0.2411 -0.1878 0.1068 0.050 Uiso 1 1 calc R . .
H29C H 0.3308 -0.2591 0.1295 0.050 Uiso 1 1 calc R . .
C30 C 0.3878(4) 0.2165(5) 0.1998(3) 0.0282(12) Uani 1 1 d . . .
H30A H 0.3531 0.2915 0.2059 0.034 Uiso 1 1 calc R . .
H30B H 0.4490 0.2392 0.2145 0.034 Uiso 1 1 calc R . .
C31 C 0.3724(3) 0.1833(5) 0.1250(3) 0.0262(12) Uani 1 1 d . . .
C32 C 0.4348(4) 0.1988(5) 0.0850(3) 0.0339(13) Uani 1 1 d . . .
H32 H 0.4893 0.2321 0.1051 0.041 Uiso 1 1 calc R . .
C33 C 0.4189(4) 0.1665(6) 0.0160(3) 0.0363(14) Uani 1 1 d . . .
C34 C 0.3383(4) 0.1173(6) -0.0114(3) 0.0370(15) Uani 1 1 d . . .
H34 H 0.3275 0.0918 -0.0579 0.044 Uiso 1 1 calc R . .
C35 C 0.2727(4) 0.1036(5) 0.0262(3) 0.0339(14) Uani 1 1 d . . .
C36 C 0.2916(3) 0.1394(5) 0.0947(2) 0.0257(11) Uani 1 1 d . . .
C37 C 0.2826(4) -0.2253(6) 0.4240(3) 0.0403(15) Uani 1 1 d . . .
H37A H 0.2249 -0.2270 0.3958 0.060 Uiso 1 1 calc R . .
H37B H 0.2797 -0.2521 0.4706 0.060 Uiso 1 1 calc R . .
H37C H 0.3203 -0.2822 0.4045 0.060 Uiso 1 1 calc R . .
C38 C 0.4445(4) 0.1353(6) 0.5556(3) 0.0410(15) Uani 1 1 d . . .
H38A H 0.4039 0.1680 0.5829 0.061 Uiso 1 1 calc R . .
H38B H 0.4819 0.2032 0.5455 0.061 Uiso 1 1 calc R . .
H38C H 0.4796 0.0692 0.5813 0.061 Uiso 1 1 calc R . .
C39 C 0.4882(4) 0.1784(7) -0.0272(3) 0.0481(18) Uani 1 1 d . . .
H39A H 0.4741 0.2479 -0.0596 0.072 Uiso 1 1 calc R . .
H39B H 0.4915 0.1003 -0.0526 0.072 Uiso 1 1 calc R . .
H39C H 0.5437 0.1946 0.0026 0.072 Uiso 1 1 calc R . .
C40 C 0.1860(4) 0.0500(6) -0.0039(3) 0.0385(14) Uani 1 1 d . . .
H40A H 0.1498 0.1158 -0.0288 0.058 Uiso 1 1 calc R . .
H40B H 0.1587 0.0176 0.0330 0.058 Uiso 1 1 calc R . .
H40C H 0.1930 -0.0182 -0.0354 0.058 Uiso 1 1 calc R . .
C41 C 0.3695(10) 0.5187(14) 0.5454(8) 0.049(4) Uani 0.50 1 d P . .
C42 C 0.4248(11) 0.5035(15) 0.5131(8) 0.045(4) Uani 0.50 1 d P . .
O43 O 0.5098(14) 0.5304(9) 0.5049(11) 0.053(4) Uani 0.50 1 d P . .
C44 C 0.4559(10) 0.5606(14) 0.5375(8) 0.041(3) Uani 0.50 1 d P . .
C45 C 0.4010(13) 0.5951(14) 0.5685(7) 0.059(4) Uani 0.50 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 1.944(3) . ?
Ta1 O2 1.980(3) . ?
Ta1 N4 2.188(4) . ?
Ta1 C7 2.200(5) . ?
Ta1 C6 2.251(5) . ?
Ta1 C8 2.271(5) . ?
Ta1 O5 2.361(4) . ?
O2 C21 1.365(6) . ?
O3 C36 1.369(6) . ?
N4 C6 1.480(6) . ?
N4 C27 1.483(7) . ?
N4 C30 1.506(6) . ?
O5 C29 1.439(6) . ?
O5 C28 1.467(6) . ?
C6 C26 1.467(7) . ?
C6 H6 0.8799 . ?
C7 C9 1.486(7) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C15 1.485(7) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.385(7) . ?
C9 C14 1.400(7) . ?
C10 C11 1.388(7) . ?
C10 H10 0.9500 . ?
C11 C12 1.381(8) . ?
C11 H11 0.9500 . ?
C12 C13 1.378(7) . ?
C12 H12 0.9500 . ?
C13 C14 1.390(7) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C16 1.395(7) . ?
C15 C20 1.409(7) . ?
C16 C17 1.392(8) . ?
C16 H16 0.9500 . ?
C17 C18 1.388(8) . ?
C17 H17 0.9500 . ?
C18 C19 1.383(8) . ?
C18 H18 0.9500 . ?
C19 C20 1.374(8) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C22 1.385(7) . ?
C21 C26 1.415(7) . ?
C22 C23 1.415(7) . ?
C22 C37 1.486(8) . ?
C23 C24 1.381(8) . ?
C23 H23 0.9500 . ?
C24 C25 1.388(8) . ?
C24 C38 1.523(7) . ?
C25 C26 1.392(7) . ?
C25 H25 0.9500 . ?
C27 C28 1.520(7) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.503(7) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.389(8) . ?
C31 C36 1.391(7) . ?
C32 C33 1.392(7) . ?
C32 H32 0.9500 . ?
C33 C34 1.393(8) . ?
C33 C39 1.518(8) . ?
C34 C35 1.396(8) . ?
C34 H34 0.9500 . ?
C35 C36 1.393(7) . ?
C35 C40 1.505(8) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C45 1.020(19) . ?
C41 C42 1.190(19) . ?
C41 C44 1.48(2) . ?
C42 C44 0.873(17) . ?
C42 O43 1.21(2) 3_666 ?
C42 O43 1.41(3) . ?
C42 C45 1.57(2) . ?
O43 O43 0.730(19) 3_666 ?
O43 C44 1.21(3) . ?
O43 C42 1.21(2) 3_666 ?
O43 C44 1.46(2) 3_666 ?
C44 C45 1.21(2) . ?
C44 O43 1.46(2) 3_666 ?
