Competitive C-H Bond Activation and β-Hydride Elimination at Platinum(II)
Susan M. Kloek; Karen I. Goldberg; Journal of the American Chemical Society 129 (2007) 3460–3461; doi:10.1021/ja0669629

data_4109205
_publ_section_title
;
 Competitive C-H Bond Activation and \b-Hydride Elimination at
 Platinum(II)
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3460
_journal_page_last               3461
_journal_paper_doi               10.1021/ja0669629
_journal_volume                  129
_journal_year                    2007
_chemical_formula_moiety         'C31 H38 N2 Pt1, 2(C3.5 H4)'
_chemical_formula_sum            'C38 H46 N2 Pt'
_chemical_formula_weight         725.86
_chemical_name_common            SMK002
_chemical_name_systematic        SMK002
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      13
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 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                 91.0500(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.1370(7)
_cell_length_b                   9.2350(2)
_cell_length_c                   23.2250(10)
_cell_measurement_reflns_used    127
_cell_measurement_temperature    130(2)
_cell_volume                     3246.1(2)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       KappaCCD
_computing_data_reduction        'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'maXus, Zortep'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR97
_diffrn_ambient_temperature      130(2)
_diffrn_measured_fraction_theta_full 0.954
_diffrn_measured_fraction_theta_max 0.810
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f and \w 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  0.0964
_diffrn_reflns_av_sigmaI/netI    0.1901
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            13927
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.96
_diffrn_reflns_theta_min         2.19
_exptl_absorpt_coefficient_mu    4.350
_exptl_absorpt_correction_T_max  0.6955
_exptl_absorpt_correction_T_min  0.4216
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   denzo2000
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.485
_exptl_crystal_description       plate
_exptl_crystal_F_000             1464
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.09
_refine_diff_density_max         2.197
_refine_diff_density_min         -1.710
_refine_diff_density_rms         0.164
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     387
_refine_ls_number_reflns         7648
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      0.998
_refine_ls_R_factor_all          0.0932
_refine_ls_R_factor_gt           0.0432
_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^)+(0.0316P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0873
_refine_ls_wR_factor_ref         0.0960
_reflns_number_gt                5135
_reflns_number_total             7648
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ja0669629si20060927_072006.cif
_cod_data_source_block           shelxl
_cod_original_sg_symbol_H-M      'P 2/c'
_cod_database_code               4109205