Mechanistic Studies of Ethylene Hydrophenylation Catalyzed by Bipyridyl Pt(II) Complexes
Bradley A. McKeown; Hector Emanuel Gonzalez; Max R. Friedfeld; T. Brent Gunnoe; Thomas R. Cundari; Michal Sabat; Journal of the American Chemical Society 133 (2011) 19131–19152; doi:10.1021/ja206064v

data_4107161
_publ_section_title
;
 Mechanistic Studies of Ethylene Hydrophenylation Catalyzed by Bipyridyl
 Pt(II) Complexes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              19131
_journal_page_last               19152
_journal_paper_doi               10.1021/ja206064v
_journal_volume                  133
_journal_year                    2011
_chemical_formula_sum            'C58 H44 B F24 N3 Pt'
_chemical_formula_weight         1444.86
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                67.787(2)
_cell_angle_beta                 82.985(2)
_cell_angle_gamma                81.550(2)
_cell_formula_units_Z            2
_cell_length_a                   12.9799(7)
_cell_length_b                   14.7278(7)
_cell_length_c                   16.9878(8)
_cell_measurement_reflns_used    6931
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      23.85
_cell_measurement_theta_min      2.32
_cell_volume                     2966.0(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \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  0.0394
_diffrn_reflns_av_sigmaI/netI    0.0640
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            28478
_diffrn_reflns_theta_full        27.79
_diffrn_reflns_theta_max         27.79
_diffrn_reflns_theta_min         1.50
_exptl_absorpt_coefficient_mu    2.481
_exptl_absorpt_correction_T_max  0.8262
_exptl_absorpt_correction_T_min  0.4445
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.618
_exptl_crystal_density_meas      0
_exptl_crystal_description       plate
_exptl_crystal_F_000             1424
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.023
_refine_diff_density_min         -1.073
_refine_diff_density_rms         0.122
_refine_ls_extinction_coef       0
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.892
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     800
_refine_ls_number_reflns         13878
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.892
_refine_ls_R_factor_all          0.0649
_refine_ls_R_factor_gt           0.0463
_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^)+(0.1000P)^2^+0.0038P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1209
_refine_ls_wR_factor_ref         0.1349
_reflns_number_gt                11122
_reflns_number_total             13878
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja206064v_si_002_1.cif
_cod_data_source_block           C58H44BF24N3Pt
_cod_database_code               4107161