Substituent Effects in the Hydrosilylation of Coordinated Dinitrogen in a Ditantalum Complex: Cleavage and Functionalization of N2
Bruce A. MacKay; Rui F. Munha; Michael D. Fryzuk; Journal of the American Chemical Society 128 (2006) 9472–9483; doi:10.1021/ja061508q

data_4110721
_publ_contact_author_address
;
   Department of Chemistry
   University of British Columbia
   2036 Main Mall
   Vancouver, BC  Canada V6T 1Z1
   E-mail:  fryzuk@chem.ubc.ca
;
_publ_contact_author_name        'Prof. M.D. Fryzuk'
_publ_section_title
;
 Substituent Effects in the Hydrosilylation of Coordinated Dinitrogen in a
 Ditantalum Complex: Cleavage and Functionalization of N2
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9472
_journal_page_last               9483
_journal_paper_doi               10.1021/ja061508q
_journal_volume                  128
_journal_year                    2006
_chemical_formula_sum            'C50 H65 N6 P2 Si6 Ta2'
_chemical_formula_weight         1342.46
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
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_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.080(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.5800(10)
_cell_length_b                   12.4542(7)
_cell_length_c                   21.9820(10)
_cell_measurement_reflns_used    12469
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.9
_cell_measurement_theta_min      2.16
_cell_volume                     5547.2(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 11.76
_diffrn_measured_fraction_theta_full 0.902
_diffrn_measured_fraction_theta_max 0.902
_diffrn_measurement_device_type  'Rigaku/ADSC 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     0.71069
_diffrn_reflns_av_R_equivalents  0.0475
_diffrn_reflns_av_sigmaI/netI    0.0702
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            20052
_diffrn_reflns_theta_full        27.57
_diffrn_reflns_theta_max         27.57
_diffrn_reflns_theta_min         2.81
_exptl_absorpt_coefficient_mu    4.169
_exptl_absorpt_correction_T_max  0.556
_exptl_absorpt_correction_T_min  0.406
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            prism
_exptl_crystal_density_diffrn    1.607
_exptl_crystal_description       yellow
_exptl_crystal_F_000             2668
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         2.706
_refine_diff_density_min         -4.077
_refine_diff_density_rms         0.232
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.295
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     603
_refine_ls_number_reflns         11579
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.295
_refine_ls_R_factor_all          0.1000
_refine_ls_R_factor_gt           0.0762
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+144.8916P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1523
_refine_ls_wR_factor_ref         0.1581
_reflns_number_gt                8974
_reflns_number_total             11579
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja061508qsi20060512_041328_6.cif
_cod_data_source_block           Compound16
_cod_database_code               4110721