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_4108155
_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           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -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                90.097(2)
_cell_angle_beta                 99.641(2)
_cell_angle_gamma                93.501(2)
_cell_formula_units_Z            4
_cell_length_a                   8.9464(13)
_cell_length_b                   10.5473(16)
_cell_length_c                   23.542(4)
_cell_measurement_reflns_used    7539
_cell_measurement_temperature    220(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.3
_cell_volume                     2185.8(6)
_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 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_details      366,366,42,323
_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      0.0203729
_diffrn_orient_matrix_UB_12      0.0940812
_diffrn_orient_matrix_UB_13      0.0004357
_diffrn_orient_matrix_UB_21      0.0313910
_diffrn_orient_matrix_UB_22      -0.0013452
_diffrn_orient_matrix_UB_23      0.0428115
_diffrn_orient_matrix_UB_31      0.1069154
_diffrn_orient_matrix_UB_32      -0.0114112
_diffrn_orient_matrix_UB_33      -0.0049356
_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  0.0379
_diffrn_reflns_av_sigmaI/netI    0.0511
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            13474
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.93
_diffrn_source_current           30
_diffrn_source_voltage           50
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    6.432
_exptl_absorpt_correction_T_max  0.680
_exptl_absorpt_correction_T_min  0.281
_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       needle
_exptl_crystal_F_000             1096
_exptl_crystal_id
'Vedern/Khaskin Pt(BPh2Py2)Me3 acetone MeI NaI?'
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.707
_refine_diff_density_min         -1.725
_refine_diff_density_rms         0.161
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     535
_refine_ls_number_reflns         7477
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0433
_refine_ls_R_factor_gt           0.0281
_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^)+(0.013P)^2^+6.P], P=(max(Fo^2^,0)+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0633
_refine_ls_wR_factor_ref         0.0696
_reflns_number_gt                6042
_reflns_number_total             7477
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja804222c-file002.cif
_cod_data_source_block           1483
_cod_database_code               4108155
_diffrn_measurement_total_frames-ccd 1097
_diffrn_measurement_frame_width-ccd 0.5
_diffrn_detector_distance-ccd    4.960
_diffrn_measurement_frame_time-ccd 23
_diffrn_measurement_total_time-ccd 9.2
_diffrn_measurement_frame_size-ccd 512