Reaction of Ta(NMe2)5 with O2: Formation of Aminoxy and Unusual (Aminomethyl)amide Oxo Complexes and Theoretical Studies of the Mechanistic Pathways
Shu-Jian Chen; Xin-Hao Zhang; Xianghua Yu; He Qiu; Glenn P. A. Yap; Ilia A. Guzei; Zhenyang Lin; Yun-Dong Wu; Zi-Ling Xue; Journal of the American Chemical Society 129 (2007) 14408–14421; doi:10.1021/ja075076a

data_4110166
_publ_contact_author_address
;
Department of Chemistry
University of Wisconsin-Madison
1101 University Ave
Madison, WI  53706
USA
;
_publ_contact_author_email       iguzei@chem.wisc.edu
_publ_contact_author_fax         608-262-0381
_publ_contact_author_name
;
Guzei, Ilia A. 
;
_publ_contact_author_phone       608-263-4694
_publ_section_title
;
 Reaction of Ta(NMe2)5 with O2: Formation of Aminoxy and Unusual
 (Aminomethyl)amide Oxo Complexes and Theoretical Studies of the
 Mechanistic Pathways
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14408
_journal_page_last               14421
_journal_paper_doi               10.1021/ja075076a
_journal_volume                  129
_journal_year                    2007
_chemical_formula_moiety         'C25.50 H68 N11 O4 Ta3'
_chemical_formula_sum            'C25.5 H68 N11 O4 Ta3'
_chemical_formula_weight         1135.76
_chemical_name_systematic
; 
 ? 
;
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_audit_creation_method
;
manual editing of the CIF file 
created by SHELXTL Ver. 6.10
and processed with modiCIfer-09152005. 
;
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_cell_measurement_theta_min      2.3457
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_computing_cell_refinement       'SAINT Ver. 6.22  (Bruker-AXS, 2003)'
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_diffrn_ambient_temperature      100(2)
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_diffrn_measurement_device_type  'Bruker CCD-1000 area detector'
_diffrn_measurement_method       '0.30\% \w scans'
_diffrn_radiation_monochromator  graphite
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;
SADABS  (Bruker-AXS, 2003)
;
_exptl_crystal_colour            colorless
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_platon_squeeze_details
;
The volume occupied by solvent is  1.0 percent of the unit cell.
;
_refine_diff_density_max         2.316
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         10805
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0293P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ja075076asi20070709_042641.cif
_cod_data_source_block           xue01
_cod_original_sg_symbol_Hall     '-P 1        '
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C25.50 H68 N11 O4 Ta3'
_cod_database_code               4110166