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_4064818
_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 O P2 Pt S'
_chemical_formula_sum            'C19 H38 O P2 Pt S'
_chemical_formula_weight         571.58
_chemical_name_common            Pt(dippe)(CH=COMe-CH=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                 101.688(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.6575(13)
_cell_length_b                   14.0741(17)
_cell_length_c                   15.3785(18)
_cell_measurement_reflns_used    4003
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      37.59
_cell_measurement_theta_min      2.43
_cell_volume                     2258.9(5)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_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    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      100.0(1)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_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  0.0432
_diffrn_reflns_av_sigmaI/netI    0.0379
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            53351
_diffrn_reflns_theta_full        37.78
_diffrn_reflns_theta_max         37.78
_diffrn_reflns_theta_min         1.95
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.450
_exptl_absorpt_correction_T_max  0.7386
_exptl_absorpt_correction_T_min  0.2653
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.681
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1136
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.753
_refine_diff_density_min         -1.261
_refine_diff_density_rms         0.163
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         11926
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0431
_refine_ls_R_factor_gt           0.0272
_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^)+(0.0221P)^2^+1.2885P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0546
_refine_ls_wR_factor_ref         0.0599
_reflns_number_gt                9405
_reflns_number_total             11926
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om200352d_si_002.cif
_cod_data_source_block           jontl28_6B
_cod_database_code               4064818