orthoC−H Activation of Haloarenes and Anisole by an Electron-Rich Iridium(I) Complex: Mechanism and Origin of Regio- and Chemoselectivity. An Experimental and Theoretical Study
Ben-Ari, Eyal; Cohen, Revital; Gandelman, Mark; Shimon, Linda J. W.; Martin, Jan M. L.; Milstein, David; Organometallics 25 (2006) 3190–; doi:10.1021/om060078+

data_4083790
_publ_section_title
;
 orthoC&#x2212;H Activation of Haloarenes and Anisole by an Electron-Rich
 Iridium(I) Complex:&#x00A0; Mechanism and Origin of Regio-
 and&#x00A0;Chemoselectivity. An&#x00A0;Experimental
 and&#x00A0;Theoretical&#x00A0;Study
;
_journal_issue                   13
_journal_name_full               Organometallics
_journal_page_first              3190
_journal_paper_doi               10.1021/om060078+
_journal_volume                  25
_journal_year                    2006
_chemical_formula_sum            'C31.5 H34.5 B0.5 F12 Ir0.5 N0.5 P'
_chemical_formula_weight         780.57
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           96
_symmetry_space_group_name_Hall  'P 4nw 2abw'
_symmetry_space_group_name_H-M   'P 43 21 2'
_atom_sites_solution_hydrogens   geom
_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                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.5870(19)
_cell_length_b                   13.5870(19)
_cell_length_c                   35.221(7)
_cell_measurement_temperature    120(2)
_cell_volume                     6502.0(18)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0333
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3249
_diffrn_reflns_theta_full        24.73
_diffrn_reflns_theta_max         24.73
_diffrn_reflns_theta_min         2.29
_exptl_absorpt_coefficient_mu    2.212
_exptl_crystal_density_diffrn    1.595
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3128
_refine_diff_density_max         0.456
_refine_diff_density_min         -0.413
_refine_diff_density_rms         0.072
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.486(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         3249
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0333
_refine_ls_R_factor_gt           0.0284
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0321P)^2^+7.8361P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0641
_refine_ls_wR_factor_ref         0.0653
_reflns_number_gt                3022
_reflns_number_total             3249
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om060078%2Bsi20060124_073905.cif
_cod_data_source_block           m289
_cod_original_formula_sum        'C31.50 H34.50 B0.50 F12 Ir0.50 N0.50 P'
_cod_database_code               4083790