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_4107162
_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            'C60 H49 B F24 N2 Pt'
_chemical_formula_weight         1459.91
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           1
_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                81.3600(10)
_cell_angle_beta                 78.3610(10)
_cell_angle_gamma                82.8550(10)
_cell_formula_units_Z            1
_cell_length_a                   10.2446(2)
_cell_length_b                   10.4139(2)
_cell_length_c                   14.1631(3)
_cell_measurement_reflns_used    9859
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      32.08
_cell_measurement_theta_min      2.32
_cell_volume                     1456.22(5)
_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 0.988
_diffrn_measured_fraction_theta_max 0.988
_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  0.0164
_diffrn_reflns_av_sigmaI/netI    0.0737
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            16353
_diffrn_reflns_theta_full        36.33
_diffrn_reflns_theta_max         36.33
_diffrn_reflns_theta_min         1.48
_exptl_absorpt_coefficient_mu    2.527
_exptl_absorpt_correction_T_max  0.6879
_exptl_absorpt_correction_T_min  0.4027
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.665
_exptl_crystal_density_meas      0
_exptl_crystal_description       needle
_exptl_crystal_F_000             722
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.724
_refine_diff_density_min         -0.648
_refine_diff_density_rms         0.082
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.001(3)
_refine_ls_extinction_coef       0
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.976
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     815
_refine_ls_number_reflns         13106
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.976
_refine_ls_R_factor_all          0.0237
_refine_ls_R_factor_gt           0.0237
_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^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0616
_refine_ls_wR_factor_ref         0.0616
_reflns_number_gt                13097
_reflns_number_total             13106
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja206064v_si_002_2.cif
_cod_data_source_block           C60H49BF24N2Pt
_cod_database_code               4107162