Impact of Steric Blocking on Diastereoselective C−H Activation of Ethylbenzene by Cationic Platinum(II) Complexes with 7-Azaindolyl Derivative Ligands
Zhao, Shu-Bin; Wu, Gang; Wang, Suning; Organometallics 25 (2006) 5979–; doi:10.1021/om0608861

data_4074588
_publ_section_title
;
 Impact of Steric Blocking on Diastereoselective C&#x2212;H Activation of
 Ethylbenzene by Cationic Platinum(II) Complexes with 7-Azaindolyl
 Derivative Ligands
;
_journal_issue                   26
_journal_name_full               Organometallics
_journal_page_first              5979
_journal_paper_doi               10.1021/om0608861
_journal_volume                  25
_journal_year                    2006
_chemical_formula_sum            'C57 H36 B F24 N5 Pt'
_chemical_formula_weight         1452.8
_chemical_name_systematic
; 
 ? 
;
_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
_cell_angle_alpha                79.260(2)
_cell_angle_beta                 76.753(2)
_cell_angle_gamma                86.854(2)
_cell_formula_units_Z            2
_cell_length_a                   12.4783(12)
_cell_length_b                   13.0894(12)
_cell_length_c                   18.1842(18)
_cell_measurement_temperature    180(2)
_cell_volume                     2840.2(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.910
_diffrn_measured_fraction_theta_max 0.910
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0416
_diffrn_reflns_av_sigmaI/netI    0.1388
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            20140
_diffrn_reflns_theta_full        28.32
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         1.58
_exptl_absorpt_coefficient_mu    2.593
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.652
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.699
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1424
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.4
_refine_diff_density_max         7.661
_refine_diff_density_min         -1.309
_refine_diff_density_rms         0.176
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.955
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     822
_refine_ls_number_reflns         12910
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.955
_refine_ls_R_factor_all          0.1795
_refine_ls_R_factor_gt           0.0959
_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^)+(0.1500P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2318
_refine_ls_wR_factor_ref         0.2668
_reflns_number_gt                6089
_reflns_number_total             12910
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om0608861si20060927_070853.cif
_cod_data_source_block           zs118b
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C57 H36 B1 F24 N5 Pt1'
_cod_database_code               4074588