Mechanistic Studies of the Hydroamination of Norbornene with Electrophilic Platinum Complexes: The Role of Proton Transfer
Jennifer L. McBee; Alexis T. Bell; T. Don Tilley; Journal of the American Chemical Society 130 (2008) 16562–16571; doi:10.1021/ja8030104

data_4108782
_publ_section_title
;
 Mechanistic Studies of the Hydroamination of Norbornene with
 Electrophilic Platinum Complexes: The Role of Proton Transfer
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              16562
_journal_page_last               16571
_journal_paper_doi               10.1021/ja8030104
_journal_volume                  130
_journal_year                    2008
_chemical_formula_moiety         'C20 H24 F6 N2 O6 Pt S2'
_chemical_formula_sum            'C20 H24 F6 N2 O6 Pt S2'
_chemical_formula_weight         761.62
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 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                 100.987(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   19.903(3)
_cell_length_b                   14.063(2)
_cell_length_c                   19.279(3)
_cell_measurement_reflns_used    3198
_cell_measurement_temperature    157(2)
_cell_measurement_theta_max      22.591
_cell_measurement_theta_min      2.597
_cell_volume                     5297.2(14)
_computing_cell_refinement       'Saint v7.06, Bruker 2004'
_computing_data_collection       'Apex2-v1.0.27, Bruker 2004'
_computing_data_reduction        'Saint v7.06, Bruker 2004'
_computing_molecular_graphics    'Shelktl-xp, Bruker 2004'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      157(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker Platinum 200'
_diffrn_measurement_method       \w/2\q-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  0.0472
_diffrn_reflns_av_sigmaI/netI    0.1009
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            14794
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.78
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.535
_exptl_absorpt_correction_T_max  .846
_exptl_absorpt_correction_T_min  .801
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'sadabs, 2004'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.910
_exptl_crystal_description       block
_exptl_crystal_F_000             2960
_exptl_crystal_size_max          .04
_exptl_crystal_size_mid          .04
_exptl_crystal_size_min          .03
_refine_diff_density_max         3.026
_refine_diff_density_min         -1.092
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.788
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         5339
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.788
_refine_ls_R_factor_all          0.0667
_refine_ls_R_factor_gt           0.0373
_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^)+(0.0320P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0689
_refine_ls_wR_factor_ref         0.0719
_reflns_number_gt                3217
_reflns_number_total             5339
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja8030104_si_001.cif
_cod_data_source_block           bubpym
_cod_original_cell_volume        5297.3(14)
_cod_original_sg_symbol_H-M      'I 2/a'
_cod_database_code               4108782