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#$Date: 2016-03-21 06:28:52 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178513 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/16/4061630.cif $
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#
# 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_4061630
loop_
_publ_author_name
'Goux, Jerome'
'Le Gendre, Pierre'
'Richard, Philippe'
'Claude, Moise'
_publ_section_title
;
Oxo and hydroxo tantalocene complexes: synthesis and reactivity. X-Ray
molecular structures of [(η⁵-Cp*)TaCl(OH)(η⁵-C₅H₄SiMe₃)]⁺Cl⁻,
(η⁵-Cp*)Ta=OCl(η⁵-C₅H₄SiMe₃)], [(η⁵-Cp*)TaCl₂
(η⁵-C₅H₄SiMe₃)]+PF₆⁻.
;
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om0504497
_journal_year                    2005
_chemical_formula_moiety         'C18 H28 Cl O Si Ta'
_chemical_formula_sum            'C18 H28 Cl O Si Ta'
_chemical_formula_weight         504.89
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 106.2090(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.25120(10)
_cell_length_b                   17.5808(3)
_cell_length_c                   12.0875(2)
_cell_measurement_temperature    110(2)
_cell_volume                     1887.81(5)
_diffrn_ambient_temperature      110(2)
_exptl_crystal_density_diffrn    1.776
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4061630
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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
Ta Ta 0.123922(13) 0.825259(7) 0.388075(11) 0.01151(6) Uani 1 1 d . . .
Cl Cl 0.21737(10) 0.91707(5) 0.54044(7) 0.02390(19) Uani 1 1 d . . .
Si Si -0.07134(10) 0.64016(5) 0.41598(8) 0.01670(19) Uani 1 1 d . . .
O O 0.2255(2) 0.74679(14) 0.4605(2) 0.0176(5) Uani 1 1 d . . .
C1 C 0.3324(4) 0.88307(19) 0.3232(3) 0.0166(7) Uani 1 1 d . . .
C2 C 0.1985(4) 0.92538(19) 0.2664(3) 0.0164(7) Uani 1 1 d . . .
C3 C 0.1011(4) 0.87686(19) 0.1882(3) 0.0146(6) Uani 1 1 d . . .
C4 C 0.1680(4) 0.80190(19) 0.2011(3) 0.0149(6) Uani 1 1 d . . .
C5 C 0.3147(4) 0.80809(19) 0.2787(3) 0.0148(7) Uani 1 1 d . . .
C6 C 0.4742(4) 0.9150(2) 0.4011(3) 0.0229(8) Uani 1 1 d . . .
H6A H 0.4537 0.9357 0.4705 0.034 Uiso 1 1 calc R . .
H6B H 0.5119 0.9556 0.3611 0.034 Uiso 1 1 calc R . .
H6C H 0.5499 0.8747 0.4229 0.034 Uiso 1 1 calc R . .
C7 C 0.1716(4) 1.00862(19) 0.2829(3) 0.0241(8) Uani 1 1 d . . .
H7A H 0.1739 1.0368 0.2135 0.036 Uiso 1 1 calc R . .
H7B H 0.2503 1.0280 0.3490 0.036 Uiso 1 1 calc R . .
H7C H 0.0730 1.0152 0.2970 0.036 Uiso 1 1 calc R . .
C8 C -0.0360(4) 0.8998(2) 0.0942(3) 0.0192(7) Uani 1 1 d . . .
H8A H -0.0777 0.9468 0.1162 0.029 Uiso 1 1 calc R . .
H8B H -0.1116 0.8593 0.0823 0.029 Uiso 1 1 calc R . .
H8C H -0.0081 0.9082 0.0226 0.029 Uiso 1 1 calc R . .
C9 C 0.1117(4) 0.7355(2) 0.1239(3) 0.0183(7) Uani 1 1 d . . .
H9A H 0.1577 0.7360 0.0601 0.027 Uiso 1 1 calc R . .
H9B H 0.0020 0.7389 0.0933 0.027 Uiso 1 1 calc R . .
H9C H 0.1384 0.6883 0.1679 0.027 Uiso 1 1 calc R . .
C10 C 0.4273(4) 0.7449(2) 0.3101(3) 0.0201(7) Uani 1 1 d . . .
H10A H 0.4224 0.7216 0.3826 0.030 Uiso 1 1 calc R . .
H10B H 0.5286 0.7652 0.3192 0.030 Uiso 1 1 calc R . .
H10C H 0.4046 0.7064 0.2489 0.030 Uiso 1 1 calc R . .
C11 C -0.1324(3) 0.78752(19) 0.2872(3) 0.0163(7) Uani 1 1 d . . .
H11 H -0.1461 0.7667 0.2124 0.020 Uiso 1 1 calc R . .
C12 C -0.1483(4) 0.8661(2) 0.3125(3) 0.0186(7) Uani 1 1 d . . .
H12 H -0.1783 0.9060 0.2579 0.022 Uiso 1 1 calc R . .
C13 C -0.1116(4) 0.8734(2) 0.4318(3) 0.0205(7) Uani 1 1 d . . .
H13 H -0.1115 0.9194 0.4730 0.025 Uiso 1 1 calc R . .
C14 C -0.0744(4) 0.8000(2) 0.4815(3) 0.0183(7) Uani 1 1 d . . .
H14 H -0.0425 0.7894 0.5617 0.022 Uiso 1 1 calc R . .
C15 C -0.0927(3) 0.74551(19) 0.3923(3) 0.0152(6) Uani 1 1 d . . .
C16 C 0.0149(4) 0.6243(2) 0.5727(3) 0.0262(8) Uani 1 1 d . . .
H16A H 0.0465 0.5710 0.5859 0.039 Uiso 1 1 calc R . .
H16B H -0.0590 0.6358 0.6147 0.039 Uiso 1 1 calc R . .
H16C H 0.1026 0.6575 0.6000 0.039 Uiso 1 1 calc R . .
C17 C -0.2640(4) 0.5980(2) 0.3703(4) 0.0305(9) Uani 1 1 d . . .
H17A H -0.3115 0.6101 0.2892 0.046 Uiso 1 1 calc R . .
H17B H -0.3247 0.6190 0.4177 0.046 Uiso 1 1 calc R . .
H17C H -0.2570 0.5426 0.3801 0.046 Uiso 1 1 calc R . .
C18 C 0.0447(4) 0.5962(2) 0.3304(4) 0.0274(8) Uani 1 1 d . . .
H18A H 0.0560 0.5417 0.3476 0.041 Uiso 1 1 calc R . .
H18B H 0.1442 0.6203 0.3504 0.041 Uiso 1 1 calc R . .
H18C H -0.0047 0.6034 0.2482 0.041 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 1.759(2) . ?
Ta Cl 2.4198(8) . ?
Ta C11 2.437(3) . ?
Ta C4 2.441(3) . ?
Ta C14 2.449(3) . ?
Ta C15 2.458(3) . ?
Ta C1 2.492(3) . ?
Ta C5 2.501(3) . ?
Ta C2 2.510(3) . ?
Ta C13 2.527(3) . ?
Ta C12 2.531(3) . ?
Ta C3 2.534(3) . ?
Si C18 1.854(4) . ?
Si C16 1.860(4) . ?
Si C17 1.866(4) . ?
Si C15 1.876(3) . ?
C1 C5 1.416(5) . ?
C1 C2 1.444(5) . ?
C1 C6 1.494(5) . ?
C2 C3 1.399(5) . ?
C2 C7 1.507(5) . ?
C3 C4 1.446(5) . ?
C3 C8 1.503(4) . ?
C4 C5 1.423(5) . ?
C4 C9 1.493(5) . ?
C5 C10 1.498(5) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C15 1.427(5) . ?
C11 C12 1.431(5) . ?
C11 H11 0.9500 . ?
C12 C13 1.391(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.423(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.417(5) . ?
C14 H14 0.9500 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
