Zwitterionic and Cationic Bis(phosphine) Platinum(II) Complexes: Structural, Electronic, and Mechanistic Comparisons Relevant to Ligand Exchange and Benzene C-H Activation Processes
J. Christopher Thomas; Jonas C. Peters; Journal of the American Chemical Society 125 (2003) 8870–8888; doi:10.1021/ja0296071

data_4113913
_publ_section_title
;
 Zwitterionic and Cationic Bis(phosphine) Platinum(II) Complexes:
 Structural, Electronic, and Mechanistic Comparisons Relevant to Ligand
 Exchange and Benzene C-H Activation Processes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8870
_journal_page_last               8888
_journal_paper_doi               10.1021/ja0296071
_journal_volume                  125
_journal_year                    2003
_chemical_formula_moiety         'C40 H40 P2 Pt Si, C7 H8'
_chemical_formula_sum            'C47 H48 P2 Pt Si'
_chemical_formula_weight         897.97
_chemical_name_common            (Ph2SiP2)Pt(Me)2toluene
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 90.0210(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.4923(9)
_cell_length_b                   21.3358(16)
_cell_length_c                   14.6898(11)
_cell_measurement_temperature    96(2)
_cell_volume                     3915.3(5)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      96(2)
_diffrn_measured_fraction_theta_full 0.955
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       '\w scans'
_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  0.0728
_diffrn_reflns_av_sigmaI/netI    0.0376
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            81512
_diffrn_reflns_theta_full        28.51
_diffrn_reflns_theta_max         28.51
_diffrn_reflns_theta_min         1.68
_exptl_absorpt_coefficient_mu    3.729
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.523
_exptl_crystal_description       Block
_exptl_crystal_F_000             1808
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.300
_refine_diff_density_min         -0.599
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.258
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     463
_refine_ls_number_reflns         9476
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.258
_refine_ls_R_factor_all          0.0402
_refine_ls_R_factor_gt           0.0272
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0200P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0546
_refine_ls_wR_factor_ref         0.0574
_reflns_number_gt                7698
_reflns_number_total             9476
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0296071si20021205_064127_2.cif
_cod_data_source_block           Ph2SiP2PtMe2toluene
_cod_database_code               4113913