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_4074589
_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            'C64 H40 B F24 N4 Pt'
_chemical_formula_weight         1526.90
_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                65.647(2)
_cell_angle_beta                 85.831(2)
_cell_angle_gamma                89.751(2)
_cell_formula_units_Z            4
_cell_length_a                   16.4420(17)
_cell_length_b                   18.7653(19)
_cell_length_c                   21.650(2)
_cell_measurement_temperature    180(2)
_cell_volume                     6067.0(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.909
_diffrn_measured_fraction_theta_max 0.909
_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  0.0644
_diffrn_reflns_av_sigmaI/netI    0.3707
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            43522
_diffrn_reflns_theta_full        28.37
_diffrn_reflns_theta_max         28.37
_diffrn_reflns_theta_min         1.70
_exptl_absorpt_coefficient_mu    2.432
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.810
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_density_diffrn    1.672
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3004
_platon_squeeze_details
;
There are two disordered ethylbenzene molecules in the unit cell. 
Their contributions were removed in the final refinement by using 
the SQUEEZE routine in Platon.(Total Potential Solvent Accessible
 Void Vol =506.2 Ang^3 and total Electron Count / Cell =  141 - 
included in D\(calc\), F000 & Mol.Wght.)
;
_refine_diff_density_max         2.536
_refine_diff_density_min         -2.333
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.718
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1459
_refine_ls_number_reflns         27602
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.718
_refine_ls_R_factor_all          0.2342
_refine_ls_R_factor_gt           0.0770
_refine_ls_shift/su_max          0.033
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0570P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1370
_refine_ls_wR_factor_ref         0.1612
_reflns_number_gt                7610
_reflns_number_total             27602
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om0608861si20060927_070912.cif
_cod_data_source_block           zs129a
_cod_original_cell_volume        6067.1(11)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C64 H40 B1 F24 N4 Pt'
_cod_database_code               4074589