Exploration of the Mechanism of Platinum(II)-Catalyzed C‒F Activation: Characterization and Reactivity of Platinum(IV) Fluoroaryl Complexes Relevant to Catalysis
Wang, Tongen; Keyes, Lauren; Patrick, Brian O.; Love, Jennifer A.; Organometallics 31 (2012) 1397–; doi:10.1021/om2007562

data_4067833
_publ_section_title
;
 Exploration of the Mechanism of Platinum(II)-Catalyzed C--F Activation:
 Characterization and Reactivity of Platinum(IV) Fluoroaryl Complexes
 Relevant to Catalysis
;
_journal_issue                   4
_journal_name_full               Organometallics
_journal_page_first              1397
_journal_paper_doi               10.1021/om2007562
_journal_volume                  31
_journal_year                    2012
_chemical_formula_sum            'C36 H35 Br F N2 P Pt'
_chemical_formula_weight         820.63
_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                 90.972(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.4945(7)
_cell_length_b                   18.1068(11)
_cell_length_c                   18.3770(10)
_cell_measurement_reflns_used    512
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      24.85
_cell_measurement_theta_min      3.29
_cell_volume                     3158.8(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      103(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker X8 APEX II'
_diffrn_measurement_method       'area detector'
_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    0.0484
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            16467
_diffrn_reflns_theta_full        25.39
_diffrn_reflns_theta_max         25.39
_diffrn_reflns_theta_min         1.58
_exptl_absorpt_coefficient_mu    5.792
_exptl_absorpt_correction_T_max  0.749
_exptl_absorpt_correction_T_min  0.541
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.726
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1608
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.102
_refine_diff_density_min         -0.884
_refine_diff_density_rms         0.156
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     382
_refine_ls_number_reflns         5795
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.109
_refine_ls_R_factor_all          0.0593
_refine_ls_R_factor_gt           0.0378
_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^)+(0.0322P)^2^+18.1460P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0848
_refine_ls_wR_factor_ref         0.0914
_reflns_number_gt                4544
_reflns_number_total             5795
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om2007562_si_003.cif
_cod_data_source_block           jl071
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4067833