Experimental and Theoretical Studies on the Platinum-Mediated Selective C(sp)‒Si Bond Cleavage of Alkynylsilanes
Okuda, Yasuhiro; Ishiguro, Yuya; Mori, Seiji; Nakajima, Kiyohiko; Nishihara, Yasushi; Organometallics 33 (2014) 1878–; doi:10.1021/om5002588

data_4082862
_publ_section_title
;
 Experimental and Theoretical Studies on the Platinum-Mediated Selective
 C(sp)--Si Bond Cleavage of Alkynylsilanes
;
_journal_issue                   7
_journal_name_full               Organometallics
_journal_page_first              1878
_journal_paper_doi               10.1021/om5002588
_journal_volume                  33
_journal_year                    2014
_chemical_formula_moiety         'C27 H42 N P Pt Si'
_chemical_formula_sum            'C27 H42 N P Pt Si'
_chemical_formula_weight         634.77
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 104.7360(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.0965(4)
_cell_length_b                   17.5781(8)
_cell_length_c                   16.7680(7)
_cell_measurement_reflns_used    25743
_cell_measurement_temperature    298
_cell_measurement_theta_max      27.59
_cell_measurement_theta_min      3.06
_cell_volume                     2878.1(2)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        PROCESS-AUTO
_computing_molecular_graphics    'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_publication_material  'CrystalStructure 4.0'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298
_diffrn_detector_area_resol_mean 6.849
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku SCX mini'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0742
_diffrn_reflns_av_sigmaI/netI    0.0551
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            29878
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.06
_exptl_absorpt_coefficient_mu    4.986
_exptl_absorpt_correction_T_max  0.7541
_exptl_absorpt_correction_T_min  0.1895
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.465
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1272
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.965
_refine_diff_density_min         -0.924
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         6596
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0615
_refine_ls_R_factor_gt           0.0398
_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^)+(0.0243P)^2^+0.9135P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0726
_refine_ls_wR_factor_ref         0.0787
_reflns_number_gt                5072
_reflns_number_total             6596
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om5002588_si_002.cif
_cod_data_source_block           yn12
_cod_depositor_comments          'Adding full bibliography for 4082862.cif.'
_cod_database_code               4082862