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_4083789
_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            'C62 H102 F12 Ir2 N4 P6'
_chemical_formula_weight         1701.70
_space_group_IT_number           2
_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                71.98(3)
_cell_angle_beta                 87.58(3)
_cell_angle_gamma                77.87(3)
_cell_formula_units_Z            1
_cell_length_a                   10.877(2)
_cell_length_b                   12.461(3)
_cell_length_c                   13.788(3)
_cell_measurement_temperature    120(2)
_cell_volume                     1736.9(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.958
_diffrn_measured_fraction_theta_max 0.958
_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    0.0304
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            10258
_diffrn_reflns_theta_full        30.63
_diffrn_reflns_theta_max         30.63
_diffrn_reflns_theta_min         2.96
_exptl_absorpt_coefficient_mu    4.038
_exptl_crystal_density_diffrn    1.627
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             854
_refine_diff_density_max         2.830
_refine_diff_density_min         -2.215
_refine_diff_density_rms         0.140
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     402
_refine_ls_number_reflns         10258
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0338
_refine_ls_R_factor_gt           0.0287
_refine_ls_shift/su_max          0.039
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0397P)^2^+1.6656P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0679
_refine_ls_wR_factor_ref         0.0699
_reflns_number_gt                9323
_reflns_number_total             10258
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om060078%2Bsi20060124_073930.cif
_cod_data_source_block           m4152
_cod_original_cell_volume        1736.9(6)
_cod_database_code               4083789