Unexpected Selectivities in C-H Activations of Toluene and p-Xylene at Cationic Platinum(II) Diimine Complexes. New Mechanistic Insight into Product-Determining Factors
Lars Johansson; Olav B. Ryan; Christian Rømming; Mats Tilset; Journal of the American Chemical Society 123 (2001) 6579–6590; doi:10.1021/ja010277e

data_4115612
_publ_section_title
;
 Unexpected Selectivities in C-H Activations of Toluene and p-Xylene at
 Cationic Platinum(II) Diimine Complexes. New Mechanistic Insight into
 Product-Determining Factors
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6579
_journal_page_last               6590
_journal_paper_doi               10.1021/ja010277e
_journal_volume                  123
_journal_year                    2001
_chemical_formula_sum            'C35 H26 Cl2 F12 N2 Pt'
_chemical_formula_weight         968.57
_chemical_name_systematic
; 
 ? 
;
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_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
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_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
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_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.6594(18)
_cell_length_b                   25.664(3)
_cell_length_c                   9.6242(16)
_cell_measurement_temperature    150(2)
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_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.956
_diffrn_measured_fraction_theta_max 0.956
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
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_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            45877
_diffrn_reflns_theta_full        30.50
_diffrn_reflns_theta_max         30.50
_diffrn_reflns_theta_min         10.24
_exptl_absorpt_coefficient_mu    4.113
_exptl_crystal_density_diffrn    1.777
_exptl_crystal_F_000             1880
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_refine_diff_density_max         2.526
_refine_diff_density_min         -2.733
_refine_diff_density_rms         0.162
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.219
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     241
_refine_ls_number_reflns         5386
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.219
_refine_ls_R_factor_all          0.0679
_refine_ls_R_factor_gt           0.0546
_refine_ls_shift/su_max          0.066
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0250P)^2^+28.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_cod_database_code               4115612