C‒S Bond Activation of Thioesters Using Platinum(0)
Kundu, Sabuj; Brennessel, William W.; Jones, William D.; Organometallics 30 (2011) 5147–; doi:10.1021/om200452z

data_4064955
_publ_section_title
;
 C--S Bond Activation of Thioesters Using Platinum(0)
;
_journal_issue                   19
_journal_name_full               Organometallics
_journal_page_first              5147
_journal_paper_doi               10.1021/om200452z
_journal_volume                  30
_journal_year                    2011
_chemical_formula_moiety         'C17 H38 O P2 Pt S'
_chemical_formula_sum            'C17 H38 O P2 Pt S'
_chemical_formula_weight         547.56
_chemical_name_common            jonsk19
_chemical_name_systematic
; 
 (dippe)Pt(COMe)(SMe) 
;
_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                66.355(3)
_cell_angle_beta                 81.402(3)
_cell_angle_gamma                89.563(3)
_cell_formula_units_Z            8
_cell_length_a                   15.349(3)
_cell_length_b                   16.441(3)
_cell_length_c                   19.214(3)
_cell_measurement_reflns_used    4019
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      31.05
_cell_measurement_theta_min      2.34
_cell_volume                     4384.4(14)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2010)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      100.0(1)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD Platform'
_diffrn_measurement_method       'area detector, \w scans per \f'
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1163
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            34750
_diffrn_reflns_theta_full        33.73
_diffrn_reflns_theta_max         33.73
_diffrn_reflns_theta_min         1.17
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.642
_exptl_absorpt_correction_T_max  0.7324
_exptl_absorpt_correction_T_min  0.2875
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'TWINABS (Sheldrick, 2008)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.659
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2176
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.831
_refine_diff_density_min         -2.202
_refine_diff_density_rms         0.270
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     877
_refine_ls_number_reflns         34750
_refine_ls_number_restraints     34
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.1120
_refine_ls_R_factor_gt           0.0581
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0532P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1315
_refine_ls_wR_factor_ref         0.1451
_reflns_number_gt                20563
_reflns_number_total             34750
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om200452z_si_002.cif
_cod_data_source_block           jonsk19_2a
_cod_original_cell_volume        4384.4(13)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4064955