Hydrosilylation of a Dinuclear Tantalum Dinitrogen Complex: Cleavage of N2 and Functionalization of Both Nitrogen Atoms
Michael D. Fryzuk; Bruce A. MacKay; Brian O. Patrick; Journal of the American Chemical Society 125 (2003) 3234–3235; doi:10.1021/ja034303f

data_4113575
_publ_section_title
;
 Hydrosilylation of a Dinuclear Tantalum Dinitrogen Complex: Cleavage of
 N2 and Functionalization of Both Nitrogen Atoms
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3234
_journal_page_last               3235
_journal_paper_doi               10.1021/ja034303f
_journal_volume                  125
_journal_year                    2003
_chemical_formula_sum            'C56 H84 N6 P2 Si6 Ta2'
_chemical_formula_weight         1433.67
_chemical_name_systematic
;
 ?
;
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_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                86.68(5)
_cell_angle_beta                 76.24(5)
_cell_angle_gamma                79.36(5)
_cell_formula_units_Z            2
_cell_length_a                   11.8429(5)
_cell_length_b                   11.8526(5)
_cell_length_c                   23.3824(5)
_cell_measurement_reflns_used    10699
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      29.8
_cell_measurement_theta_min      3.6
_cell_volume                     3132.8(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 11.76
_diffrn_measured_fraction_theta_full 0.544
_diffrn_measured_fraction_theta_max 0.544
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       'area detector'
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0452
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            17598
_diffrn_reflns_theta_full        31.47
_diffrn_reflns_theta_max         31.47
_diffrn_reflns_theta_min         3.62
_exptl_absorpt_coefficient_mu    3.696
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6409
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.520
_exptl_crystal_description       block
_exptl_crystal_F_000             1444
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_refine_diff_density_max         2.849
_refine_diff_density_min         -3.936
_refine_diff_density_rms         0.286
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     645
_refine_ls_number_reflns         17598
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0981
_refine_ls_R_factor_gt           0.0748
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1202P)^2^+67.1924P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1992
_refine_ls_wR_factor_ref         0.2144
_reflns_number_gt                13543
_reflns_number_total             17598
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja034303fsi20030208_015939.cif
_cod_data_source_block           mf501
_cod_original_cell_volume        3132.8(2)
_cod_database_code               4113575