Structural and mechanistic investigation of a cationic hydrogen-substituted ruthenium silylene catalyst for alkene hydrosilation
Fasulo, Meg E.; Lipke, Mark C.; Tilley, T. Don; Chemical Science 4 (2013) 3882–; doi:10.1039/c3sc51585k

data_1514527
_publ_section_title
;
 Structural and mechanistic investigation of a cationic
 hydrogen-substituted ruthenium silylene catalyst for alkene hydrosilation
;
_journal_issue                   10
_journal_name_full               'Chemical Science'
_journal_page_first              3882
_journal_paper_doi               10.1039/c3sc51585k
_journal_volume                  4
_journal_year                    2013
_chemical_formula_sum            'C35 H61 B11 Br6 F P Ru Si'
_chemical_formula_weight         1259.2
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_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                99.3220(10)
_cell_angle_beta                 110.8390(10)
_cell_angle_gamma                91.5770(10)
_cell_formula_units_Z            2
_cell_length_a                   11.8239(4)
_cell_length_b                   14.7954(5)
_cell_length_c                   15.4075(5)
_cell_measurement_reflns_used    9780
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      68.147
_cell_measurement_theta_min      3.040
_cell_volume                     2475.17(14)
_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      100(2)
_diffrn_detector_area_resol_mean 8.129
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Microfocus Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0210
_diffrn_reflns_av_sigmaI/netI    0.0214
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            28753
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         68.26
_diffrn_reflns_theta_min         3.04
_exptl_absorpt_coefficient_mu    5.310
_exptl_absorpt_correction_T_max  0.6626
_exptl_absorpt_correction_T_min  0.6626
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.690
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1236
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         3.589
_refine_diff_density_min         -0.807
_refine_diff_density_rms         0.141
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     528
_refine_ls_number_reflns         8734
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0477
_refine_ls_R_factor_gt           0.0471
_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^)+(0.0744P)^2^+13.3274P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1333
_refine_ls_wR_factor_ref         0.1338
_reflns_number_gt                8524
_reflns_number_total             8734
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3sc51585k.txt
_cod_data_source_block           shelxl
_cod_original_formula_sum        'C35 H61 B11 Br6 F1 P Ru Si'
_cod_database_code               1514527