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#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/11/4061160.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_4061160
loop_
_publ_author_name
'Fandos, R.'
'Lopez-Solera, I.'
'Otero, A.'
'Rodriguez, A.M.'
'Ruiz, MJ.'
'Terreros, P.'
_publ_section_title
;
Synthesis and Reactivity of Monocyclopentadienyl Tantalum Complexes
with Pincer Dialkoxide Ligands.
;
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om049582+
_journal_year                    2004
_chemical_formula_sum            'C17 H22 Cl2 N O2 Ta'
_chemical_formula_weight         524.21
_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                80.22(2)
_cell_angle_beta                 81.24(3)
_cell_angle_gamma                64.67(2)
_cell_formula_units_Z            2
_cell_length_a                   8.030(3)
_cell_length_b                   8.597(2)
_cell_length_c                   14.587(2)
_cell_measurement_temperature    293(2)
_cell_volume                     893.4(4)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.949
_cod_database_code               4061160
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 0.179111(19) 0.158069(18) 0.246047(10) 0.02944(7) Uani 1 1 d . . .
Cl1 Cl 0.3250(2) -0.10543(16) 0.16630(9) 0.0527(3) Uani 1 1 d . . .
Cl2 Cl 0.09867(19) 0.31070(16) 0.38834(8) 0.0482(3) Uani 1 1 d . . .
O1 O 0.0022(4) 0.0632(4) 0.3056(2) 0.0389(6) Uani 1 1 d . . .
O2 O 0.4225(4) 0.1557(5) 0.2414(2) 0.0438(7) Uani 1 1 d . . .
N1 N 0.3211(5) -0.0433(5) 0.3544(2) 0.0348(7) Uani 1 1 d . . .
C1 C 0.2298(6) -0.1314(6) 0.4072(3) 0.0370(8) Uani 1 1 d . . .
C2 C 0.3129(7) -0.2526(6) 0.4798(3) 0.0447(10) Uani 1 1 d . . .
H2 H 0.2512 -0.3132 0.5178 0.054 Uiso 1 1 calc . . .
C3 C 0.4899(8) -0.2818(7) 0.4948(4) 0.0506(12) Uani 1 1 d . . .
H3 H 0.5480 -0.3632 0.5435 0.061 Uiso 1 1 calc . . .
C4 C 0.5818(7) -0.1924(7) 0.4389(4) 0.0492(11) Uani 1 1 d . . .
H4 H 0.7013 -0.2126 0.4490 0.059 Uiso 1 1 calc . . .
C5 C 0.4921(6) -0.0719(6) 0.3673(3) 0.0399(9) Uani 1 1 d . . .
C6 C 0.0398(6) -0.0756(6) 0.3768(3) 0.0383(9) Uani 1 1 d . . .
H6A H 0.0317 -0.1721 0.3546 0.046 Uiso 1 1 calc . . .
H6B H -0.0517 -0.0411 0.4297 0.046 Uiso 1 1 calc . . .
C7 C 0.5617(7) 0.0416(8) 0.2982(4) 0.0523(13) Uani 1 1 d . . .
H7A H 0.6011 0.1073 0.3311 0.063 Uiso 1 1 calc . . .
H7B H 0.6677 -0.0296 0.2596 0.063 Uiso 1 1 calc . . .
C11 C -0.0368(6) 0.2728(6) 0.1247(3) 0.0366(8) Uani 1 1 d . . .
C12 C -0.1019(7) 0.3948(6) 0.1894(3) 0.0404(9) Uani 1 1 d . . .
C13 C 0.0304(8) 0.4684(6) 0.1834(4) 0.0489(12) Uani 1 1 d . . .
C14 C 0.1733(8) 0.3907(8) 0.1159(4) 0.0524(13) Uani 1 1 d . . .
C15 C 0.1334(7) 0.2724(7) 0.0792(3) 0.0451(10) Uani 1 1 d . . .
C16 C -0.1331(9) 0.1683(8) 0.1041(4) 0.0563(13) Uani 1 1 d . . .
H16A H -0.2401 0.1855 0.1478 0.084 Uiso 1 1 calc R . .
H16B H -0.0502 0.0477 0.1096 0.084 Uiso 1 1 calc R . .
H16C H -0.1707 0.2048 0.0418 0.084 Uiso 1 1 calc R . .
C17 C -0.2814(8) 0.4491(8) 0.2492(4) 0.0616(15) Uani 1 1 d . . .
H17A H -0.3675 0.5589 0.2223 0.092 Uiso 1 1 calc R . .
H17B H -0.2614 0.4591 0.3107 0.092 Uiso 1 1 calc R . .
H17C H -0.3306 0.3640 0.2528 0.092 Uiso 1 1 calc R . .
C18 C 0.0065(16) 0.6184(9) 0.2308(6) 0.092(3) Uani 1 1 d . . .
H18A H 0.1257 0.6135 0.2378 0.138 Uiso 1 1 calc R . .
H18B H -0.0592 0.6137 0.2912 0.138 Uiso 1 1 calc R . .
H18C H -0.0625 0.7246 0.1939 0.138 Uiso 1 1 calc R . .
C19 C 0.3335(11) 0.4348(12) 0.0823(6) 0.092(3) Uani 1 1 d . . .
H19A H 0.3156 0.4990 0.0213 0.138 Uiso 1 1 calc R . .
H19B H 0.4446 0.3302 0.0792 0.138 Uiso 1 1 calc R . .
H19C H 0.3440 0.5037 0.1246 0.138 Uiso 1 1 calc R . .
C20 C 0.2340(11) 0.1820(9) -0.0048(4) 0.077(2) Uani 1 1 d . . .
H20A H 0.1974 0.2613 -0.0604 0.115 Uiso 1 1 calc R . .
H20B H 0.2042 0.0854 -0.0057 0.115 Uiso 1 1 calc R . .
H20C H 0.3649 0.1413 -0.0022 0.115 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
Ta1 O2 1.936(3) . ?
Ta1 O1 1.952(3) . ?
Ta1 N1 2.173(4) . ?
Ta1 C11 2.448(4) . ?
Ta1 C12 2.446(4) . ?
Ta1 Cl1 2.4633(14) . ?
Ta1 C13 2.481(5) . ?
Ta1 C15 2.485(5) . ?
Ta1 Cl2 2.4979(13) . ?
Ta1 C14 2.503(5) . ?
O1 C6 1.400(5) . ?
O2 C7 1.402(6) . ?
N1 C5 1.325(6) . ?
N1 C1 1.345(6) . ?
C1 C2 1.378(6) . ?
C1 C6 1.504(6) . ?
C2 C3 1.379(8) . ?
C3 C4 1.374(8) . ?
C4 C5 1.381(6) . ?
C5 C7 1.497(7) . ?
C11 C12 1.408(6) . ?
C11 C15 1.424(7) . ?
C11 C16 1.501(7) . ?
C12 C13 1.437(7) . ?
C12 C17 1.495(7) . ?
C13 C14 1.398(9) . ?
C13 C18 1.493(8) . ?
C14 C15 1.392(8) . ?
C14 C19 1.483(8) . ?
C15 C20 1.498(8) . ?
