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_4108156
_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         'C27 H31 B N2 O Pt'
_chemical_formula_sum            'C27 H31 B N2 O Pt'
_chemical_formula_weight         605.44
_chemical_name_common            Pt-complex
_chemical_name_systematic
;
Pt-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                 93.2608(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   19.4008(6)
_cell_length_b                   15.4570(5)
_cell_length_c                   16.0730(5)
_cell_measurement_reflns_used    53949
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.6
_cell_measurement_theta_min      2.5
_cell_volume                     4812.1(3)
_computing_cell_refinement       Apex2
_computing_data_collection       'Apex2 (Bruker, 2005)'
_computing_data_reduction        Apex2
_computing_molecular_graphics    'XSHEL (Bruker, 2004)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_type            'Bruker Smart Apex II'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      610,610,610,610,1200,1200,1200
_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      -0.0328545
_diffrn_orient_matrix_UB_12      -0.0495726
_diffrn_orient_matrix_UB_13      0.0173763
_diffrn_orient_matrix_UB_21      -0.0518070
_diffrn_orient_matrix_UB_22      0.0243164
_diffrn_orient_matrix_UB_23      -0.0235461
_diffrn_orient_matrix_UB_31      0.0109547
_diffrn_orient_matrix_UB_32      -0.0337152
_diffrn_orient_matrix_UB_33      -0.0425330
_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  0.0280
_diffrn_reflns_av_sigmaI/netI    0.0141
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            109189
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.69
_diffrn_source_current           30
_diffrn_source_voltage           50
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    5.853
_exptl_absorpt_correction_T_max  0.684
_exptl_absorpt_correction_T_min  0.359
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.671
_exptl_crystal_density_method    not-measured
_exptl_crystal_description       prism
_exptl_crystal_F_000             2384
_exptl_crystal_id
'Vedern/Khaskin Pt-B-complex in acetone, benzene & isopropanol'
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.065
_refine_diff_density_max         1.749
_refine_diff_density_min         -0.877
_refine_diff_density_rms         0.090
_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     589
_refine_ls_number_reflns         11048
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0239
_refine_ls_R_factor_gt           0.0206
_refine_ls_shift/su_max          0.004
_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^+16.61P], P=(max(Fo^2^,0)+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0453
_refine_ls_wR_factor_ref         0.0461
_reflns_number_gt                10192
_reflns_number_total             11048
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja804222c-file003.cif
_cod_data_source_block           1577
_cod_database_code               4108156
_diffrn_measurement_frame_width-ccd 0.3
_diffrn_measurement_total_frames-ccd 6040
_diffrn_measurement_frame_time-ccd 20
_diffrn_measurement_total_time-ccd 43
_diffrn_detector_distance-ccd    5.8
_diffrn_measurement_frame_size-ccd 512