Predicting Selectivity in Oxidative Addition of C‒S Bonds of Substituted Thiophenes to a Platinum(0) Fragment: An Experimental and Theoretical Study
Ateşin, Tülay A.; Kundu, Sabuj; Skugrud, Karlyn; Lai, Katherine A.; Swartz, Brett D.; Li, Ting; Brennessel, William W.; Jones, William D.; Organometallics 30 (2011) 4578–; doi:10.1021/om200352d

data_4064816
_publ_section_title
;
 Predicting Selectivity in Oxidative Addition of C--S Bonds of Substituted
 Thiophenes to a Platinum(0) Fragment: An Experimental and Theoretical
 Study
;
_journal_issue                   17
_journal_name_full               Organometallics
_journal_page_first              4578
_journal_paper_doi               10.1021/om200352d
_journal_volume                  30
_journal_year                    2011
_chemical_formula_moiety         'C19 H38 P2 Pt S'
_chemical_formula_sum            'C19 H38 P2 Pt S'
_chemical_formula_weight         555.58
_chemical_name_common            Pt(dippe)(CH=CH-CMe=CH-S)
_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                 100.856(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.5944(13)
_cell_length_b                   13.9580(16)
_cell_length_c                   15.3518(18)
_cell_measurement_reflns_used    3261
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      27.07
_cell_measurement_theta_min      2.44
_cell_volume                     2229.5(5)
_computing_cell_refinement       'SAINT, Bruker'
_computing_data_collection       'APEX2, Bruker'
_computing_data_reduction        'SAINT, Bruker'
_computing_molecular_graphics    'SHELXTL, Bruker'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97, CNR-IC'
_diffrn_ambient_temperature      100.0(1)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0586
_diffrn_reflns_av_sigmaI/netI    0.0577
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            27794
_diffrn_reflns_theta_full        30.02
_diffrn_reflns_theta_max         30.02
_diffrn_reflns_theta_min         1.96
_exptl_absorpt_coefficient_mu    6.529
_exptl_absorpt_correction_T_max  0.6754
_exptl_absorpt_correction_T_min  0.1684
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, R. Blessing, 1995'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.655
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1104
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.182
_refine_diff_density_min         -1.231
_refine_diff_density_rms         0.155
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     237
_refine_ls_number_reflns         6468
_refine_ls_number_restraints     25
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0626
_refine_ls_R_factor_gt           0.0336
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0249P)^2^+2.0576P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0649
_refine_ls_wR_factor_ref         0.0707
_reflns_number_gt                4604
_reflns_number_total             6468
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om200352d_si_002.cif
_cod_data_source_block           jonta05_4B
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4064816