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_4110720
_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            'C54 H82 N6 P2 Si7 Ta2'
_chemical_formula_weight         1435.73
_chemical_name_systematic
;
 ?
;
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_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_angle_alpha                77.600(5)
_cell_angle_beta                 86.566(5)
_cell_angle_gamma                78.906(5)
_cell_formula_units_Z            2
_cell_length_a                   11.8419(7)
_cell_length_b                   11.9083(8)
_cell_length_c                   23.1380(10)
_cell_measurement_reflns_used    12673
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.9
_cell_measurement_theta_min      2.2
_cell_volume                     3126.6(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 11.76
_diffrn_measured_fraction_theta_full 0.817
_diffrn_measured_fraction_theta_max 0.817
_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     0.71073
_diffrn_reflns_av_R_equivalents  0.0524
_diffrn_reflns_av_sigmaI/netI    0.0669
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
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_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            19339
_diffrn_reflns_theta_full        27.57
_diffrn_reflns_theta_max         27.57
_diffrn_reflns_theta_min         3.07
_exptl_absorpt_coefficient_mu    3.722
_exptl_absorpt_correction_T_max  0.556
_exptl_absorpt_correction_T_min  0.418
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.525
_exptl_crystal_description       plate
_exptl_crystal_F_000             1444
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.952
_refine_diff_density_min         -2.099
_refine_diff_density_rms         0.172
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.984
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     640
_refine_ls_number_reflns         11825
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.984
_refine_ls_R_factor_all          0.0693
_refine_ls_R_factor_gt           0.0453
_refine_ls_shift/su_max          0.200
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0690P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1037
_refine_ls_wR_factor_ref         0.1124
_reflns_number_gt                8877
_reflns_number_total             11825
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja061508qsi20060512_041328_5.cif
_cod_data_source_block           Compound15
_cod_database_code               4110720