Transition Metal-Stabilized Arenium Cations: Protonation of Arenes Dihapto-Coordinated to π-Basic Metal Fragments
Joseph M. Keane; Mahendra D. Chordia; Christopher J. Mocella; Michal Sabat; Carl O. Trindle; W. Dean Harman; Journal of the American Chemical Society 126 (2004) 6806–6815; doi:10.1021/ja039824h

data_4112605
_publ_section_title
;
 Transition Metal-Stabilized Arenium Cations: Protonation of Arenes
 Dihapto-Coordinated to \p-Basic Metal Fragments
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6806
_journal_page_last               6815
_journal_paper_doi               10.1021/ja039824h
_journal_volume                  126
_journal_year                    2004
_chemical_formula_sum            'C34 H44 B2 N16 O2 Re2'
_chemical_formula_weight         1102.87
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           148
_symmetry_cell_setting           rhombohedral
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            9
_cell_length_a                   35.3637(12)
_cell_length_b                   35.3637(12)
_cell_length_c                   9.8575(5)
_cell_measurement_reflns_used    9831
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      32.475
_cell_measurement_theta_min      2.303
_cell_volume                     10676.1(7)
_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      153(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker SMART APEX 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  0.0347
_diffrn_reflns_av_sigmaI/netI    0.0264
_diffrn_reflns_limit_h_max       51
_diffrn_reflns_limit_h_min       -53
_diffrn_reflns_limit_k_max       51
_diffrn_reflns_limit_k_min       -53
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            49318
_diffrn_reflns_theta_full        32.49
_diffrn_reflns_theta_max         32.49
_diffrn_reflns_theta_min         1.99
_exptl_absorpt_coefficient_mu    5.143
_exptl_absorpt_correction_T_max  0.801927
_exptl_absorpt_correction_T_min  0.524557
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            olive-green
_exptl_crystal_density_diffrn    1.544
_exptl_crystal_description       needle
_exptl_crystal_F_000             4824
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_refine_diff_density_max         2.525
_refine_diff_density_min         -0.616
_refine_diff_density_rms         0.164
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.970
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     302
_refine_ls_number_reflns         8515
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.970
_refine_ls_R_factor_all          0.0352
_refine_ls_R_factor_gt           0.0285
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0544P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0770
_refine_ls_wR_factor_ref         0.0791
_reflns_number_gt                7180
_reflns_number_total             8515
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja039824hsi20040325_025433.cif
_cod_data_source_block           C34H44B2N16O2Re2
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               4112605