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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/4/06/11/4061162.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_4061162
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            'C20 H28 N O3 Ta'
_chemical_formula_weight         511.38
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.200(2)
_cell_length_b                   14.023(7)
_cell_length_c                   17.074(4)
_cell_measurement_temperature    200(2)
_cell_volume                     1963.3(12)
_diffrn_ambient_temperature      200(2)
_exptl_crystal_density_diffrn    1.730
_cod_database_code               4061162
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
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 0.479977(16) 0.946654(9) 0.855293(8) 0.02102(5) Uani 1 1 d . . .
O1 O 0.7129(3) 0.9682(2) 0.86138(19) 0.0387(7) Uani 1 1 d . . .
O2 O 0.4518(4) 0.81119(18) 0.88721(15) 0.0298(6) Uani 1 1 d . . .
O3 O 0.4217(4) 1.04162(19) 0.77368(16) 0.0349(6) Uani 1 1 d . . .
N1 N 0.3352(4) 0.8735(2) 0.76348(19) 0.0241(6) Uani 1 1 d . . .
C1 C 0.6992(5) 0.9076(4) 0.7935(3) 0.0348(9) Uani 1 1 d . . .
C2 C 0.7523(8) 0.9569(5) 0.7197(3) 0.0588(16) Uani 1 1 d . . .
H2A H 0.6956 1.0165 0.7148 0.088 Uiso 1 1 calc . . .
H2B H 0.7277 0.9173 0.6754 0.088 Uiso 1 1 calc . . .
H2C H 0.8676 0.9685 0.7218 0.088 Uiso 1 1 calc . . .
C3 C 0.7866(6) 0.8135(4) 0.8065(3) 0.0497(13) Uani 1 1 d . . .
H3A H 0.7465 0.7842 0.8535 0.075 Uiso 1 1 calc . . .
H3B H 0.9016 0.8249 0.8115 0.075 Uiso 1 1 calc . . .
H3C H 0.7670 0.7721 0.7628 0.075 Uiso 1 1 calc . . .
C4 C 0.3422(8) 1.0244(3) 0.7032(3) 0.0484(14) Uani 1 1 d . . .
H4A H 0.4158 1.0365 0.6598 0.058 Uiso 1 1 calc . . .
H4B H 0.2493 1.0668 0.6981 0.058 Uiso 1 1 calc . . .
C5 C 0.2860(6) 0.9223(3) 0.7013(3) 0.0324(9) Uani 1 1 d . . .
C6 C 0.1960(6) 0.8794(3) 0.6424(3) 0.0402(9) Uani 1 1 d . . .
H6 H 0.1599 0.9141 0.5993 0.048 Uiso 1 1 calc . . .
C7 C 0.1615(6) 0.7831(3) 0.6497(3) 0.0425(10) Uani 1 1 d . . .
H7 H 0.0984 0.7528 0.6119 0.051 Uiso 1 1 calc . . .
C8 C 0.2198(6) 0.7324(3) 0.7124(3) 0.0351(9) Uani 1 1 d . . .
H8 H 0.1998 0.6673 0.7165 0.042 Uiso 1 1 calc . . .
C9 C 0.3085(5) 0.7792(3) 0.7693(2) 0.0266(7) Uani 1 1 d . . .
C10 C 0.3971(6) 0.7379(3) 0.8383(2) 0.0343(9) Uani 1 1 d . . .
H10A H 0.3247 0.6960 0.8672 0.041 Uiso 1 1 calc . . .
H10B H 0.4894 0.7005 0.8203 0.041 Uiso 1 1 calc . . .
C11 C 0.3878(5) 1.0936(3) 0.9295(3) 0.0300(8) Uani 1 1 d . . .
C12 C 0.2474(5) 1.0345(3) 0.9251(3) 0.0324(9) Uani 1 1 d . . .
C13 C 0.2787(5) 0.9511(3) 0.9684(2) 0.0327(8) Uani 1 1 d . . .
C14 C 0.4401(5) 0.9570(3) 0.9975(2) 0.0307(8) Uani 1 1 d . . .
C15 C 0.5065(5) 1.0462(3) 0.9743(2) 0.0286(7) Uani 1 1 d . . .
C16 C 0.3982(8) 1.1918(3) 0.8959(3) 0.0478(12) Uani 1 1 d . . .
H16A H 0.4960 1.2222 0.9141 0.072 Uiso 1 1 calc R . .
H16B H 0.3052 1.2282 0.9123 0.072 Uiso 1 1 calc R . .
H16C H 0.4002 1.1881 0.8398 0.072 Uiso 1 1 calc R . .
C17 C 0.0946(6) 1.0589(5) 0.8826(4) 0.0588(14) Uani 1 1 d . . .
H17A H 0.0370 1.0014 0.8697 0.088 Uiso 1 1 calc R . .
H17B H 0.1210 1.0926 0.8353 0.088 Uiso 1 1 calc R . .
H17C H 0.0272 1.0983 0.9152 0.088 Uiso 1 1 calc R . .
C18 C 0.1618(7) 0.8709(4) 0.9833(3) 0.0508(13) Uani 1 1 d . . .
H18A H 0.1315 0.8705 1.0376 0.076 Uiso 1 1 calc R . .
H18B H 0.2130 0.8114 0.9702 0.076 Uiso 1 1 calc R . .
H18C H 0.0662 0.8794 0.9516 0.076 Uiso 1 1 calc R . .
C19 C 0.5222(8) 0.8855(4) 1.0491(2) 0.0522(13) Uani 1 1 d . . .
H19A H 0.5034 0.9017 1.1030 0.078 Uiso 1 1 calc R . .
H19B H 0.6373 0.8857 1.0388 0.078 Uiso 1 1 calc R . .
H19C H 0.4787 0.8233 1.0386 0.078 Uiso 1 1 calc R . .
C20 C 0.6685(6) 1.0855(4) 0.9984(3) 0.0458(12) Uani 1 1 d . . .
H20A H 0.7083 1.1276 0.9584 0.069 Uiso 1 1 calc R . .
H20B H 0.7443 1.0340 1.0055 0.069 Uiso 1 1 calc R . .
H20C H 0.6569 1.1200 1.0466 0.069 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 O1 1.936(3) . ?
Ta1 O2 1.990(3) . ?
Ta1 O3 1.986(3) . ?
Ta1 C1 2.155(4) . ?
Ta1 N1 2.218(3) . ?
Ta1 C14 2.455(4) . ?
Ta1 C15 2.476(3) . ?
Ta1 C11 2.534(4) . ?
Ta1 C13 2.542(4) . ?
Ta1 C12 2.564(4) . ?
O1 C1 1.441(5) . ?
O2 C10 1.398(5) . ?
O3 C4 1.390(5) . ?
N1 C5 1.326(5) . ?
N1 C9 1.344(5) . ?
C1 C2 1.501(7) . ?
C1 C3 1.518(7) . ?
C4 C5 1.506(6) . ?
C5 C6 1.384(6) . ?
C6 C7 1.385(7) . ?
C7 C8 1.372(7) . ?
C8 C9 1.380(6) . ?
C9 C10 1.501(6) . ?
C11 C15 1.406(6) . ?
C11 C12 1.420(6) . ?
C11 C16 1.494(6) . ?
C12 C13 1.408(6) . ?
C12 C17 1.488(6) . ?
C13 C14 1.416(6) . ?
C13 C18 1.499(6) . ?
C14 C15 1.420(6) . ?
C14 C19 1.494(6) . ?
C15 C20 1.495(6) . ?
