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_4064817
_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)(COMe=CH-CH=CH-S)
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           43
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'F 2 -2d'
_symmetry_space_group_name_H-M   'F d d 2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   29.216(3)
_cell_length_b                   30.589(3)
_cell_length_c                   10.1233(11)
_cell_measurement_reflns_used    2079
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      19.20
_cell_measurement_theta_min      2.23
_cell_volume                     9047.1(16)
_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 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0991
_diffrn_reflns_av_sigmaI/netI    0.0800
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            19850
_diffrn_reflns_theta_full        26.19
_diffrn_reflns_theta_max         26.19
_diffrn_reflns_theta_min         1.93
_exptl_absorpt_coefficient_mu    6.442
_exptl_absorpt_correction_T_max  0.8302
_exptl_absorpt_correction_T_min  0.4255
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.679
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             4544
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.187
_refine_diff_density_min         -0.658
_refine_diff_density_rms         0.139
_refine_ls_abs_structure_details
'Flack H D (1983), 2107 Friedel pairs, Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.056(18)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         4510
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0898
_refine_ls_R_factor_gt           0.0519
_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^)+(0.0479P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0938
_refine_ls_wR_factor_ref         0.1061
_reflns_number_gt                3143
_reflns_number_total             4510
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om200352d_si_002.cif
_cod_data_source_block           jonbds36_5A
_cod_original_cell_volume        9047.1(17)
_cod_original_sg_symbol_H-M      Fdd2
_cod_database_code               4064817