Reactions of a Neutral Silylene Ruthenium Complex with Heterocumulenes: C═O Hydrosilylation of Isocyanates vs C═S Bond Cleavage of Isothiocyanate
Ochiai, Mitsuyoshi; Hashimoto, Hisako; Tobita, Hiromi; Organometallics 31 (2012) 527–; doi:10.1021/om2010854

data_4068090
_publ_section_title
;
 Reactions of a Neutral Silylene Ruthenium Complex with Heterocumulenes:
 C&#x2550;O Hydrosilylation of Isocyanates vs C&#x2550;S Bond Cleavage of
 Isothiocyanate
;
_journal_issue                   2
_journal_name_full               Organometallics
_journal_page_first              527
_journal_paper_doi               10.1021/om2010854
_journal_volume                  31
_journal_year                    2012
_chemical_formula_moiety         '(C31 H55 N O Ru S Si4)'
_chemical_formula_sum            'C31 H55 N O Ru S Si4'
_chemical_formula_weight         703.25
_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                86.458(2)
_cell_angle_beta                 74.9512(17)
_cell_angle_gamma                63.014(4)
_cell_formula_units_Z            2
_cell_length_a                   11.7791(6)
_cell_length_b                   12.1471(5)
_cell_length_c                   14.9347(9)
_cell_measurement_reflns_used    9674
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.0
_cell_volume                     1835.01(18)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_molecular_graphics    ORTEP
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.952
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID Imaging Plate'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating-anode X-rau tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0670
_diffrn_reflns_av_sigmaI/netI    0.0678
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            15501
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.41
_exptl_absorpt_coefficient_mu    0.638
_exptl_absorpt_correction_T_max  0.9749
_exptl_absorpt_correction_T_min  0.8466
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Higashi, 1999)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.273
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             744
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.679
_refine_diff_density_min         -1.202
_refine_diff_density_rms         0.176
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.197
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     377
_refine_ls_number_reflns         8016
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.197
_refine_ls_R_factor_all          0.0954
_refine_ls_R_factor_gt           0.0703
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0686P)^2^+9.1643P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1717
_refine_ls_wR_factor_ref         0.1921
_reflns_number_gt                6515
_reflns_number_total             8016
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om2010854_si_002.cif
_cod_data_source_block           4MesNCS
_cod_original_cell_volume        1835.02(16)
_cod_original_sg_symbol_H-M      'P -1         '
_cod_database_code               4068090