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_4074587
_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            'C62 H38 B F24 N5 Pt'
_chemical_formula_weight         1514.87
_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                90.973(7)
_cell_angle_beta                 93.076(7)
_cell_angle_gamma                95.273(6)
_cell_formula_units_Z            2
_cell_length_a                   12.698(4)
_cell_length_b                   13.177(5)
_cell_length_c                   19.064(6)
_cell_measurement_temperature    296(2)
_cell_volume                     3171.0(19)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_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      296(2)
_diffrn_measured_fraction_theta_full 0.812
_diffrn_measured_fraction_theta_max 0.812
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\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  0.0814
_diffrn_reflns_av_sigmaI/netI    0.2770
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            19248
_diffrn_reflns_theta_full        28.38
_diffrn_reflns_theta_max         28.38
_diffrn_reflns_theta_min         1.55
_exptl_absorpt_coefficient_mu    2.326
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.601
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.587
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1488
_exptl_crystal_size_max          .05
_exptl_crystal_size_mid          .1
_exptl_crystal_size_min          .2
_refine_diff_density_max         1.182
_refine_diff_density_min         -0.992
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.916
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1028
_refine_ls_number_reflns         12918
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.916
_refine_ls_R_factor_all          0.2510
_refine_ls_R_factor_gt           0.0761
_refine_ls_shift/su_max          0.066
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0700P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1392
_refine_ls_wR_factor_ref         0.1897
_reflns_number_gt                4440
_reflns_number_total             12918
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om0608861si20060927_070839.cif
_cod_data_source_block           zsb29
_cod_original_cell_volume        3171.1(18)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C62 H38 B1 F24 N5 Pt1'
_cod_database_code               4074587