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_4066487
_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_sum            'C19 H49 N2 Si3 Ta'
_chemical_formula_weight         570.82
_chemical_name_common            'Alkyl Amide Imide Tantalum'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_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                90.005(14)
_cell_angle_beta                 90.129(14)
_cell_angle_gamma                94.043(15)
_cell_formula_units_Z            4
_cell_length_a                   11.580(14)
_cell_length_b                   11.882(14)
_cell_length_c                   20.84(2)
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.69
_cell_measurement_theta_min      0.98
_cell_volume                     2860(6)
_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 0.854
_diffrn_measured_fraction_theta_max 0.854
_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  0.0524
_diffrn_reflns_av_sigmaI/netI    0.0728
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            27777
_diffrn_reflns_theta_full        28.69
_diffrn_reflns_theta_max         28.69
_diffrn_reflns_theta_min         0.98
_exptl_absorpt_coefficient_mu    3.974
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker (2000)'
_exptl_crystal_density_diffrn    1.325
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1168
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         2.598
_refine_diff_density_min         -3.506
_refine_diff_density_rms         0.244
_refine_ls_extinction_coef       0.0013(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.125
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     482
_refine_ls_number_reflns         12616
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.125
_refine_ls_R_factor_all          0.0725
_refine_ls_R_factor_gt           0.0483
_refine_ls_shift/su_max          0.020
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0910P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1345
_refine_ls_wR_factor_ref         0.1673
_reflns_number_gt                9069
_reflns_number_total             12616
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om100493s_si_002.cif
_cod_data_source_block           compound_2
_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 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4066487