Bidirectional Transfer of Phenyl and Methyl Groups between PtIV and Boron in Platinum Dipyridylborato Complexes
Eugene Khaskin; Peter Y. Zavalij; Andrei N. Vedernikov; Journal of the American Chemical Society 130 (2008) 10088–10089; doi:10.1021/ja804222c

data_4108154
_publ_section_title
;
 Bidirectional Transfer of Phenyl and Methyl Groups between PtIV and Boron
 in Platinum Dipyridylborato Complexes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10088
_journal_page_last               10089
_journal_paper_doi               10.1021/ja804222c
_journal_volume                  130
_journal_year                    2008
_chemical_formula_moiety         'C25 H27 B N2 Pt'
_chemical_formula_sum            'C25 H27 B N2 Pt'
_chemical_formula_weight         561.39
_chemical_name_common            'Platinum complex'
_chemical_name_systematic
;
Platinum complex
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'SHELXL-97 & ZCIF'
_cell_angle_alpha                90.00
_cell_angle_beta                 107.576(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.714(3)
_cell_length_b                   12.387(4)
_cell_length_c                   17.280(5)
_cell_measurement_reflns_used    8441
_cell_measurement_temperature    220(2)
_cell_measurement_theta_max      29.2
_cell_measurement_theta_min      2.5
_cell_volume                     2186.2(11)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'XSHEL (Bruker, 1999)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      220(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 8.33
_diffrn_detector_type            'Bruker Smart1000'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      313,366,726,726
_diffrn_measurement_device_type  'three-circle diffractometer'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_measurement_specimen_support 'cactus needle'
_diffrn_orient_matrix_type       standard
_diffrn_orient_matrix_UB_11      -0.0943064
_diffrn_orient_matrix_UB_12      0.0201298
_diffrn_orient_matrix_UB_13      -0.0236834
_diffrn_orient_matrix_UB_21      -0.0233228
_diffrn_orient_matrix_UB_22      -0.0779460
_diffrn_orient_matrix_UB_23      -0.0104769
_diffrn_orient_matrix_UB_31      -0.0123940
_diffrn_orient_matrix_UB_32      -0.0058784
_diffrn_orient_matrix_UB_33      0.0549144
_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  0.0279
_diffrn_reflns_av_sigmaI/netI    0.0187
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            25852
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.47
_diffrn_source_current           30
_diffrn_source_voltage           50
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    6.431
_exptl_absorpt_correction_T_max  0.276
_exptl_absorpt_correction_T_min  0.165
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.706
_exptl_crystal_density_method    not-measured
_exptl_crystal_description       prism
_exptl_crystal_F_000             1096
_exptl_crystal_id
'Vedern/Khaskin Pt(BPy2PhMe)(Ph)(Me) THF,MeOH,acetone'
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.108
_refine_diff_density_min         -0.910
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         5002
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0217
_refine_ls_R_factor_gt           0.0179
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.01P)^2^+3.48P], P=(max(Fo^2^,0)+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0399
_refine_ls_wR_factor_ref         0.0412
_reflns_number_gt                4498
_reflns_number_total             5002
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja804222c-file001.cif
_cod_data_source_block           1481
_cod_database_code               4108154
_diffrn_measurement_total_frames-ccd 2131
_diffrn_measurement_frame_width-ccd 0.5
_diffrn_detector_distance-ccd    4.960
_diffrn_measurement_frame_time-ccd 23
_diffrn_measurement_total_time-ccd 17.8
_diffrn_measurement_frame_size-ccd 512