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_4064815
_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-CH=CMe-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                 118.051(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   20.614(3)
_cell_length_b                   12.7602(12)
_cell_length_c                   19.4135(19)
_cell_measurement_reflns_used    4028
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      34.50
_cell_measurement_theta_min      2.54
_cell_volume                     4506.6(9)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_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 0.992
_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  0.0883
_diffrn_reflns_av_sigmaI/netI    0.0831
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            107057
_diffrn_reflns_theta_full        37.78
_diffrn_reflns_theta_max         37.78
_diffrn_reflns_theta_min         1.12
_exptl_absorpt_coefficient_mu    6.461
_exptl_absorpt_correction_T_max  0.7283
_exptl_absorpt_correction_T_min  0.3062
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.638
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2208
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.731
_refine_diff_density_min         -2.302
_refine_diff_density_rms         0.221
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     458
_refine_ls_number_reflns         23968
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.1021
_refine_ls_R_factor_gt           0.0450
_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^)+(0.0284P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0736
_refine_ls_wR_factor_ref         0.0883
_reflns_number_gt                14511
_reflns_number_total             23968
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om200352d_si_002.cif
_cod_data_source_block           jonbds32_3B
_cod_original_cell_volume        4506.7(9)
_cod_database_code               4064815