Nonhydride Mechanism of Metal-Catalyzed Hydrosilylation
Oleg G. Shirobokov; Lyudmila G. Kuzmina; Georgii I. Nikonov; Journal of the American Chemical Society 133 (2011) 6487–6489; doi:10.1021/ja111748u

data_4106067
_publ_section_title
;
 Nonhydride Mechanism of Metal-Catalyzed Hydrosilylation
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6487
_journal_page_last               6489
_journal_paper_doi               10.1021/ja111748u
_journal_volume                  133
_journal_year                    2011
_chemical_formula_sum            'C30 H54 B Mo N7 P'
_chemical_formula_weight         650.52
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 103.8340(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.4352(4)
_cell_length_b                   13.2000(4)
_cell_length_c                   20.9102(7)
_cell_measurement_reflns_used    9906
_cell_measurement_temperature    143(2)
_cell_measurement_theta_max      31.484
_cell_measurement_theta_min      2.3725
_cell_volume                     3064.73(18)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      143(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART-APEX-2'
_diffrn_measurement_method       \w
_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  0.0208
_diffrn_reflns_av_sigmaI/netI    0.0186
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            35446
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         1.83
_exptl_absorpt_coefficient_mu    0.513
_exptl_absorpt_correction_T_max  0.8368
_exptl_absorpt_correction_T_min  0.8019
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.410
_exptl_crystal_description       block
_exptl_crystal_F_000             1380
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.36
_refine_diff_density_max         1.207
_refine_diff_density_min         -0.800
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     229
_refine_ls_number_reflns         8933
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0541
_refine_ls_R_factor_gt           0.0431
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0580P)^2^+3.8225P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1170
_refine_ls_wR_factor_ref         0.1235
_reflns_number_gt                7274
_reflns_number_total             8933
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja111748u_si_002.cif
_cod_data_source_block           p21c
_cod_database_code               4106067