Platinum(II)-Catalyzed Ethylene Hydrophenylation: Switching Selectivity between Alkyl- and Vinylbenzene Production
McKeown, Bradley A.; Gonzalez, H. Emanuel; Friedfeld, Max R.; Brosnahan, Anna M.; Gunnoe, T. Brent; Cundari, Thomas R.; Sabat, Michal; Organometallics 32 (2013) 2857–; doi:10.1021/om400306w

data_4080872
_publ_section_title
;
 Platinum(II)-Catalyzed Ethylene Hydrophenylation: Switching Selectivity
 between Alkyl- and Vinylbenzene Production
;
_journal_issue                   9
_journal_name_full               Organometallics
_journal_page_first              2857
_journal_paper_doi               10.1021/om400306w
_journal_volume                  32
_journal_year                    2013
_chemical_formula_sum            'C45 H25 B F24 N4 O4 Pt'
_chemical_formula_weight         1347.59
_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                 92.806(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.9767(15)
_cell_length_b                   17.7168(18)
_cell_length_c                   19.951(2)
_cell_measurement_reflns_used    4112
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.67
_cell_measurement_theta_min      2.24
_cell_volume                     4934.4(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.1386
_diffrn_reflns_av_sigmaI/netI    0.1611
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            29164
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.54
_exptl_absorpt_coefficient_mu    2.982
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.814
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2616
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.206
_refine_diff_density_min         -0.907
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.964
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     740
_refine_ls_number_reflns         8694
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      0.963
_refine_ls_R_factor_all          0.1867
_refine_ls_R_factor_gt           0.0664
_refine_ls_shift/su_max          0.281
_refine_ls_shift/su_mean         0.009
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0669P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1376
_refine_ls_wR_factor_ref         0.1856
_reflns_number_gt                3549
_reflns_number_total             8694
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om400306w_si_001.cif
_cod_data_source_block           nbpyPtMeEthylene
_cod_original_cell_volume        4934.3(9)
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               4080872