High Electrophilicity at Silicon in η3-Silane σ-Complexes: Lewis Base Adducts of a Silane Ligand, Featuring Octahedral Silicon and Three Ru-H-Si Interactions
Mark C. Lipke; T. Don Tilley; Journal of the American Chemical Society 133 (2011) 16374–16377; doi:10.1021/ja207169e

data_4106969
_publ_section_title
;
 High Electrophilicity at Silicon in \h3-Silane \s-Complexes: Lewis Base
 Adducts of a Silane Ligand, Featuring Octahedral Silicon and Three
 Ru-H-Si Interactions
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              16374
_journal_page_last               16377
_journal_paper_doi               10.1021/ja207169e
_journal_volume                  133
_journal_year                    2011
_chemical_formula_sum            'C59 H60 B P3 Ru Si'
_chemical_formula_weight         1001.95
_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                 106.26(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.066(13)
_cell_length_b                   13.115(9)
_cell_length_c                   21.940(16)
_cell_measurement_reflns_used    9910
_cell_measurement_temperature    138(2)
_cell_measurement_theta_max      24.943
_cell_measurement_theta_min      2.315
_cell_volume                     4990(6)
_computing_cell_refinement       'Bruker APEX2 v. 2009.1'
_computing_data_collection       'Bruker APEX2 v. 2009.1'
_computing_data_reduction        'Bruker APEX2 v. 2009.1'
_computing_molecular_graphics    ORTEP-32
_computing_publication_material  CIFTAB
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      138(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-I CCD'
_diffrn_measurement_method       '\w and \f scans'
_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  0.1393
_diffrn_reflns_av_sigmaI/netI    0.0631
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            124985
_diffrn_reflns_theta_full        25.40
_diffrn_reflns_theta_max         25.40
_diffrn_reflns_theta_min         1.17
_exptl_absorpt_coefficient_mu    0.473
_exptl_absorpt_correction_T_max  0.9744
_exptl_absorpt_correction_T_min  0.9030
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.334
_exptl_crystal_description       block
_exptl_crystal_F_000             2088
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.816
_refine_diff_density_min         -0.455
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.181
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     600
_refine_ls_number_reflns         9142
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.181
_refine_ls_R_factor_all          0.0947
_refine_ls_R_factor_gt           0.0517
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0626P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1216
_refine_ls_wR_factor_ref         0.1423
_reflns_number_gt                6033
_reflns_number_total             9142
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja207169e_si_001.cif
_cod_data_source_block           ml2
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4106969