Preparation of the Alkyl Complex Ta(═NSiMe3)[N(SiMe3)2](CH2But)2. Preferential Oxygen Insertion in Its Reaction with O2and a Ligand Exchange in the Alkoxide Ta(═NSiMe3)[N(SiMe3)2](OCH2But)2†
Chen, Shu-Jian; Xue, Zi-Ling; Organometallics 29 (2010) 5579–; doi:10.1021/om100493s

data_4066488
_publ_section_title
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 Preparation of the Alkyl Complex Ta(&#x2550;NSiMe3)[N(SiMe3)2](CH2But)2.
 Preferential Oxygen Insertion in Its Reaction with O2and a Ligand
 Exchange in the Alkoxide Ta(&#x2550;NSiMe3)[N(SiMe3)2](OCH2But)2&#x2020;
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_journal_issue                   21
_journal_name_full               Organometallics
_journal_page_first              5579
_journal_paper_doi               10.1021/om100493s
_journal_volume                  29
_journal_year                    2010
_chemical_formula_moiety         'C36 H84 N2 O6 Si2 Ta2'
_chemical_formula_sum            'C36 H84 N2 O6 Si2 Ta2'
_chemical_formula_weight         1059.13
_chemical_name_common            'Silylamido Alkoxy Tantalum'
_chemical_name_systematic
; 
Silylamido Alkoxy Tantalum
;
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                118.746(10)
_cell_angle_beta                 90.464(11)
_cell_angle_gamma                108.076(10)
_cell_formula_units_Z            1
_cell_length_a                   10.542(5)
_cell_length_b                   11.854(6)
_cell_length_c                   11.890(6)
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.29
_cell_measurement_theta_min      1.99
_cell_volume                     1216.2(11)
_computing_cell_refinement       'SMART, Bruker (2000)'
_computing_data_collection       'SMART, Bruker (2000)'
_computing_data_reduction        'SHELXS-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXTL, Bruker (2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.901
_diffrn_measured_fraction_theta_max 0.901
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0187
_diffrn_reflns_av_sigmaI/netI    0.0318
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            12849
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         1.99
_exptl_absorpt_coefficient_mu    4.581
_exptl_absorpt_correction_T_max  0.4610
_exptl_absorpt_correction_T_min  0.3403
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker (2000)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.446
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             536
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.685
_refine_diff_density_min         -0.662
_refine_diff_density_rms         0.094
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.587
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     457
_refine_ls_number_reflns         9707
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.587
_refine_ls_R_factor_all          0.0224
_refine_ls_R_factor_gt           0.0213
_refine_ls_shift/su_max          1.008
_refine_ls_shift/su_mean         0.171
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.8909P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0649
_refine_ls_wR_factor_ref         0.0676
_reflns_number_gt                9315
_reflns_number_total             9707
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om100493s_si_002.cif
_cod_data_source_block           compound_4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
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_cod_original_cell_volume        1216.3(10)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4066488