#------------------------------------------------------------------------------
#$Date: 2016-02-16 02:10:39 +0100 (mar 16 de feb de 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/10/7101004.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_7101004
loop_
_publ_author_name
'Rex Corbin'
'Brandon E. Dusick'
'Phillip E. Fanwick'
'Khamphee Phomphrai'
'Ian Rothwell'
_publ_section_title
;
Regioselective insertion of 2-vinylpyridine in niobium
and tantalum aryloxide complexes: an alternate route to pyridylalkyl
metallacycles
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b416536e
_journal_year                    2005
_chemical_formula_sum            'C38 H48 Br2 Cl N2 O2 Ta'
_chemical_formula_weight         941.04
_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                111.989(3)
_cell_angle_beta                 101.730(4)
_cell_angle_gamma                102.100(3)
_cell_formula_units_Z            2
_cell_length_a                   12.2625(7)
_cell_length_b                   12.7572(8)
_cell_length_c                   14.0939(11)
_cell_measurement_temperature    150
_cell_volume                     1900.0(2)
_diffrn_ambient_temperature      150
_exptl_crystal_density_diffrn    1.64
_cod_original_formula_sum        'C38 H48 Br2 Cl1 N2 O2 Ta1'
_cod_database_code               7101004
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
Ta Ta 0.197612(17) 0.425452(18) 0.248876(17) 0.02028(7) Uani 1 1 d . . .
Br(34) Br 0.39838(6) -0.13436(6) 0.17527(6) 0.05144(18) Uani 1 1 d . . .
Br(44) Br 0.20032(5) 1.06373(5) 0.63312(5) 0.03658(14) Uani 1 1 d . . .
Cl Cl 0.28946(10) 0.43330(11) 0.42836(10) 0.0271(3) Uani 1 1 d . . .
O(3) O 0.2094(3) 0.2691(3) 0.1880(3) 0.0224(7) Uani 1 1 d . . .
O(4) O 0.2008(3) 0.5851(3) 0.3216(3) 0.0229(7) Uani 1 1 d . . .
N(11) N 0.3857(3) 0.4903(4) 0.2581(3) 0.0236(9) Uani 1 1 d . . .
N(21) N 0.0336(3) 0.3739(4) 0.2924(3) 0.0238(9) Uani 1 1 d . . .
C(12) C 0.3694(4) 0.5227(4) 0.1783(4) 0.0262(11) Uani 1 1 d . . .
C(13) C 0.4644(5) 0.5934(5) 0.1653(5) 0.0366(14) Uani 1 1 d . . .
C(14) C 0.5757(5) 0.6207(5) 0.2340(5) 0.0387(14) Uani 1 1 d . . .
C(15) C 0.5909(5) 0.5831(5) 0.3141(5) 0.0357(14) Uani 1 1 d . . .
C(16) C 0.4938(4) 0.5179(5) 0.3254(4) 0.0291(12) Uani 1 1 d . . .
C(17) C 0.2414(4) 0.4724(5) 0.1169(4) 0.0254(11) Uani 1 1 d . . .
C(18) C 0.1900(5) 0.5523(5) 0.0783(5) 0.0375(14) Uani 1 1 d . . .
C(22) C -0.0446(4) 0.3240(5) 0.1940(4) 0.0300(12) Uani 1 1 d . . .
C(23) C -0.1600(5) 0.2625(6) 0.1768(5) 0.0454(16) Uani 1 1 d . . .
C(24) C -0.1933(5) 0.2577(6) 0.2623(6) 0.0484(17) Uani 1 1 d . . .
C(25) C -0.1114(5) 0.3124(5) 0.3645(5) 0.0383(14) Uani 1 1 d . . .
C(26) C 0.0025(5) 0.3690(5) 0.3769(4) 0.0299(12) Uani 1 1 d . . .
C(27) C 0.0191(4) 0.3503(5) 0.1207(4) 0.0265(11) Uani 1 1 d . . .
C(28) C -0.0078(5) 0.2423(5) 0.0152(4) 0.0402(15) Uani 1 1 d . . .
C(31) C 0.2492(4) 0.1747(4) 0.1815(4) 0.0226(11) Uani 1 1 d . . .
C(32) C 0.3309(4) 0.1500(4) 0.1257(4) 0.0253(11) Uani 1 1 d . . .
C(33) C 0.3707(4) 0.0550(5) 0.1219(4) 0.0323(13) Uani 1 1 d . . .
C(34) C 0.3332(4) -0.0118(4) 0.1733(5) 0.0324(13) Uani 1 1 d . . .
C(35) C 0.2511(5) 0.0105(4) 0.2261(5) 0.0323(13) Uani 1 1 d . . .
C(36) C 0.2074(4) 0.1034(4) 0.2303(4) 0.0254(11) Uani 1 1 d . . .
C(41) C 0.2026(4) 0.6949(4) 0.3910(4) 0.0213(10) Uani 1 1 d . . .
C(42) C 0.0988(4) 0.7278(4) 0.3769(4) 0.0233(11) Uani 1 1 d . . .
C(43) C 0.0995(4) 0.8376(4) 0.4490(4) 0.0255(11) Uani 1 1 d . . .
C(44) C 0.2000(4) 0.9141(4) 0.5333(4) 0.0271(11) Uani 1 1 d . . .
C(45) C 0.3027(4) 0.8843(4) 0.5462(4) 0.0275(12) Uani 1 1 d . . .
C(46) C 0.3059(4) 0.7748(5) 0.4762(4) 0.0265(11) Uani 1 1 d . . .
C(321) C 0.5074(5) 0.2626(5) 0.0969(5) 0.0427(15) Uani 1 1 d . . .
C(322) C 0.3731(5) 0.2235(5) 0.0687(4) 0.0306(12) Uani 1 1 d . . .
C(323) C 0.3155(6) 0.1558(7) -0.0530(5) 0.058(2) Uani 1 1 d . . .
C(361) C 0.1317(5) 0.1129(6) 0.3864(5) 0.0431(15) Uani 1 1 d . . .
C(362) C 0.1123(4) 0.1234(4) 0.2821(4) 0.0276(12) Uani 1 1 d . . .
C(363) C -0.0072(5) 0.0377(5) 0.2012(5) 0.0401(15) Uani 1 1 d . . .
C(421) C -0.0488(6) 0.7059(6) 0.2132(5) 0.0462(16) Uani 1 1 d . . .
C(422) C -0.0112(4) 0.6459(4) 0.2848(4) 0.0253(11) Uani 1 1 d . . .
C(423) C -0.1110(5) 0.6043(5) 0.3244(5) 0.0417(15) Uani 1 1 d . . .
C(461) C 0.5152(5) 0.8346(5) 0.4796(5) 0.0454(16) Uani 1 1 d . . .
C(462) C 0.4197(5) 0.7457(5) 0.4912(5) 0.0333(13) Uani 1 1 d . . .
C(463) C 0.4594(5) 0.7418(5) 0.5993(5) 0.0450(16) Uani 1 1 d . . .
H(13) H 0.4529 0.6214 0.1116 0.044 Uiso 1 1 calc R . .
H(14) H 0.6421 0.6659 0.2256 0.046 Uiso 1 1 calc R . .
H(15) H 0.6672 0.6018 0.3608 0.043 Uiso 1 1 calc R . .
H(16) H 0.5029 0.4923 0.3809 0.035 Uiso 1 1 calc R . .
H(17) H 0.231(4) 0.401(4) 0.062(4) 0.020(13) Uiso 1 1 d . . .
H(23) H -0.2150 0.2243 0.1066 0.054 Uiso 1 1 calc R . .
H(24) H -0.2722 0.2171 0.2520 0.058 Uiso 1 1 calc R . .
H(25) H -0.1338 0.3106 0.4247 0.046 Uiso 1 1 calc R . .
H(26) H 0.0598 0.4050 0.4460 0.036 Uiso 1 1 calc R . .
H(27) H 0.001(4) 0.417(4) 0.104(4) 0.020(13) Uiso 1 1 d . . .
H(33) H 0.4245 0.0357 0.0835 0.039 Uiso 1 1 calc R . .
H(35) H 0.2246 -0.0379 0.2594 0.039 Uiso 1 1 calc R . .
H(43) H 0.0306 0.8605 0.4405 0.031 Uiso 1 1 calc R . .
H(45) H 0.3714 0.9391 0.6033 0.033 Uiso 1 1 calc R . .
H(18A) H 0.1940 0.6233 0.1405 0.056 Uiso 1 1 calc R . .
H(18B) H 0.1079 0.5093 0.0339 0.056 Uiso 1 1 calc R . .
H(18C) H 0.2347 0.5763 0.0355 0.056 Uiso 1 1 calc R . .
H(28A) H 0.0061 0.1761 0.0297 0.060 Uiso 1 1 calc R . .
H(28B) H 0.0431 0.2615 -0.0253 0.060 Uiso 1 1 calc R . .
H(28C) H -0.0901 0.2195 -0.0272 0.060 Uiso 1 1 calc R . .
H(322) H 0.3492 0.2970 0.0942 0.037 Uiso 1 1 calc R . .
H(32A) H 0.5429 0.3030 0.1753 0.064 Uiso 1 1 calc R . .
H(32B) H 0.5322 0.3172 0.0659 0.064 Uiso 1 1 calc R . .
H(32C) H 0.5328 0.1924 0.0674 0.064 Uiso 1 1 calc R . .
H(32D) H 0.3400 0.0848 -0.0806 0.087 Uiso 1 1 calc R . .
H(32E) H 0.3395 0.2073 -0.0870 0.087 Uiso 1 1 calc R . .
H(32F) H 0.2299 0.1319 -0.0695 0.087 Uiso 1 1 calc R . .
H(362) H 0.1110 0.2063 0.2978 0.033 Uiso 1 1 calc R . .
H(36A) H 0.1236 0.0300 0.3725 0.065 Uiso 1 1 calc R . .
H(36B) H 0.0735 0.1380 0.4203 0.065 Uiso 1 1 calc R . .
H(36C) H 0.2107 0.1639 0.4346 0.065 Uiso 1 1 calc R . .
H(36D) H -0.0093 -0.0446 0.1849 0.060 Uiso 1 1 calc R . .
H(36E) H -0.0190 0.0481 0.1348 0.060 Uiso 1 1 calc R . .
H(36F) H -0.0697 0.0548 0.2323 0.060 Uiso 1 1 calc R . .
H(422) H 0.0069 0.5740 0.2399 0.030 Uiso 1 1 calc R . .
H(42A) H -0.0725 0.7736 0.2539 0.069 Uiso 1 1 calc R . .
H(42B) H -0.1151 0.6483 0.1498 0.069 Uiso 1 1 calc R . .
H(42C) H 0.0170 0.7341 0.1901 0.069 Uiso 1 1 calc R . .
H(42D) H -0.0867 0.5630 0.3672 0.063 Uiso 1 1 calc R . .
H(42E) H -0.1800 0.5497 0.2625 0.063 Uiso 1 1 calc R . .
H(42F) H -0.1303 0.6733 0.3690 0.063 Uiso 1 1 calc R . .
H(462) H 0.4056 0.6648 0.4332 0.040 Uiso 1 1 calc R . .
H(46A) H 0.5346 0.9138 0.5387 0.068 Uiso 1 1 calc R . .
H(46B) H 0.4868 0.8375 0.4107 0.068 Uiso 1 1 calc R . .
H(46C) H 0.5855 0.8093 0.4819 0.068 Uiso 1 1 calc R . .
H(46D) H 0.4731 0.8200 0.6577 0.068 Uiso 1 1 calc R . .
H(46E) H 0.5323 0.7210 0.6061 0.068 Uiso 1 1 calc R . .
H(46F) H 0.3985 0.6818 0.6035 0.068 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
Ta O(4) 1.894(3) . ?
Ta O(3) 1.904(3) . ?
Ta N(11) 2.240(4) . ?
Ta N(21) 2.258(4) . ?
Ta C(27) 2.278(5) . ?
Ta C(17) 2.283(5) . ?
Ta Cl 2.5064(13) . ?
Br(34) C(34) 1.906(5) . ?
Br(44) C(44) 1.899(5) . ?
O(3) C(31) 1.371(6) . ?
O(4) C(41) 1.367(5) . ?
N(11) C(12) 1.329(7) . ?
N(11) C(16) 1.351(6) . ?
N(21) C(22) 1.338(7) . ?
N(21) C(26) 1.342(6) . ?
C(12) C(13) 1.404(7) . ?
C(12) C(17) 1.495(7) . ?
C(13) C(14) 1.390(8) . ?
C(14) C(15) 1.378(8) . ?
C(15) C(16) 1.377(7) . ?
C(17) C(18) 1.509(7) . ?
C(17) H(17) 0.91(5) . ?
C(22) C(23) 1.389(7) . ?
C(22) C(27) 1.506(7) . ?
C(23) C(24) 1.367(8) . ?
C(24) C(25) 1.392(9) . ?
C(25) C(26) 1.373(7) . ?
C(27) C(28) 1.515(7) . ?
C(27) H(27) 1.02(5) . ?
C(31) C(36) 1.406(7) . ?
C(31) C(32) 1.411(6) . ?
C(32) C(33) 1.385(7) . ?
C(32) C(322) 1.523(7) . ?
C(33) C(34) 1.376(8) . ?
C(34) C(35) 1.384(7) . ?
C(35) C(36) 1.386(7) . ?
C(36) C(362) 1.513(6) . ?
C(41) C(46) 1.418(7) . ?
C(41) C(42) 1.421(7) . ?
C(42) C(43) 1.386(7) . ?
C(42) C(422) 1.509(7) . ?
C(43) C(44) 1.384(7) . ?
C(44) C(45) 1.387(7) . ?
C(45) C(46) 1.390(7) . ?
C(46) C(462) 1.511(7) . ?
C(321) C(322) 1.537(7) . ?
C(322) C(323) 1.526(8) . ?
C(361) C(362) 1.502(8) . ?
C(362) C(363) 1.536(7) . ?
C(421) C(422) 1.535(8) . ?
C(422) C(423) 1.522(7) . ?
C(461) C(462) 1.532(8) . ?
C(462) C(463) 1.525(8) . ?
