Reactions of Phenylhydrosilanes with Pincer-Nickel Complexes: Evidence for New Si-O and Si-C Bond Formation Pathways.
Hao, Jingjun; Vabre, Boris; Zargarian, Davit; Journal of the American Chemical Society 137 (2015) 15287–15298; doi:10.1021/jacs.5b10066

data_4129735
_publ_section_title
;
 Reactions of Phenylhydrosilanes with Pincer-Nickel Complexes: Evidence
 for New Si-O and Si-C Bond Formation Pathways.
;
_journal_issue                   48
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              15287
_journal_page_last               15298
_journal_paper_doi               10.1021/jacs.5b10066
_journal_volume                  137
_journal_year                    2015
_chemical_formula_sum            'C24 H38 Ni O2 P2 Si'
_chemical_formula_weight         507.28
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_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                85.5030(10)
_cell_angle_beta                 89.6640(10)
_cell_angle_gamma                74.8940(10)
_cell_formula_units_Z            4
_cell_length_a                   10.8153(2)
_cell_length_b                   15.1273(3)
_cell_length_c                   16.7307(3)
_cell_measurement_temperature    100(2)
_cell_volume                     2634.23(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'Bruker APEX II'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0239
_diffrn_reflns_av_sigmaI/netI    0.0108
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            104069
_diffrn_reflns_theta_full        71.15
_diffrn_reflns_theta_max         71.15
_diffrn_reflns_theta_min         2.65
_exptl_absorpt_coefficient_mu    2.776
_exptl_absorpt_correction_T_max  0.7318
_exptl_absorpt_correction_T_min  0.7318
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Sheldrick, 2008)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.279
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1080
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.459
_refine_diff_density_min         -0.225
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     576
_refine_ls_number_reflns         9871
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.997
_refine_ls_R_factor_all          0.0273
_refine_ls_R_factor_gt           0.0267
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0505P)^2^+1.1270P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0748
_refine_ls_wR_factor_ref         0.0754
_reflns_number_gt                9629
_reflns_number_total             9871
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja5b10066_si_001.cif
_cod_data_source_block           bor103
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4129735