Activation of C-H Bonds of Arenes: Selectivity and Reactivity in Bis(pyridyl) Platinum(II) Complexes
Fenbao Zhang; Christopher W. Kirby; Douglas W. Hairsine; Michael C. Jennings; Richard J. Puddephatt; Journal of the American Chemical Society 127 (2005) 14196–14197; doi:10.1021/ja055436z

data_4112029
_publ_section_title
;
 Activation of C-H Bonds of Arenes: Selectivity and Reactivity in
 Bis(pyridyl) Platinum(II) Complexes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14196
_journal_page_last               14197
_journal_paper_doi               10.1021/ja055436z
_journal_volume                  127
_journal_year                    2005
_chemical_formula_sum            'C30 H13 B F15 N3 O2 Pt'
_chemical_formula_weight         938.33
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 106.850(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   37.1201(15)
_cell_length_b                   7.3349(3)
_cell_length_c                   23.0216(9)
_cell_measurement_reflns_used    6889
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.70
_cell_volume                     5999.0(4)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor)'
_computing_data_collection       'COLLECT (Nonius, 1997-2001)'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    'SHELXTL/PC (Sheldrick, 2001)'
_computing_publication_material  SHELXTL/PC
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Nonius Kappa-CCD'
_diffrn_measurement_method       '\f scans, and \w scans witj \k offsets'
_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  0.079
_diffrn_reflns_av_sigmaI/netI    0.0544
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            26807
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.84
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.808
_exptl_absorpt_correction_T_max  0.8892
_exptl_absorpt_correction_T_min  0.1530
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO-SMN (Otwinowski & Minor)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.078
_exptl_crystal_description       needle
_exptl_crystal_F_000             3584
_exptl_crystal_size_max          0.63
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.195
_refine_diff_density_min         -1.357
_refine_diff_density_rms         0.140
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     431
_refine_ls_number_reflns         5275
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0630
_refine_ls_R_factor_gt           0.0402
_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^)+(0.0521P)^2^+28.1880P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0943
_refine_ls_wR_factor_ref         0.1040
_reflns_number_gt                4045
_reflns_number_total             5275
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ja055436zsi20050817_031919_2.cif
_cod_data_source_block           complex3b
_cod_database_code               4112029