Benzene C−H Bond Activation in Carboxylic Acids Catalyzed by O-Donor Iridium(III) Complexes: An Experimental and Density Functional Study
Bischof, Steven M.; Ess, Daniel H.; Meier, Steven K.; Oxgaard, Jonas; Nielsen, Robert J.; Bhalla, Gaurav; Goddard, William A.; Periana, Roy A.; Organometallics 29 (2010) 742–; doi:10.1021/om900036j

data_4067252
_publ_section_title
;
 Benzene C&#x2212;H Bond Activation in Carboxylic Acids Catalyzed by
 O-Donor Iridium(III) Complexes: An Experimental and Density Functional
 Study
;
_journal_issue                   4
_journal_name_full               Organometallics
_journal_page_first              742
_journal_paper_doi               10.1021/om900036j
_journal_volume                  29
_journal_year                    2010
_chemical_formula_sum            'C26 H36 Cl6 Ir2 O13'
_chemical_formula_weight         1153.65
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           11
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 106.231(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.9845(12)
_cell_length_b                   23.481(4)
_cell_length_c                   10.7492(16)
_cell_measurement_temperature    296(2)
_cell_volume                     1935.0(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0608
_diffrn_reflns_av_sigmaI/netI    0.0716
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            9742
_diffrn_reflns_theta_full        24.71
_diffrn_reflns_theta_max         24.71
_diffrn_reflns_theta_min         1.73
_exptl_absorpt_coefficient_mu    14.680
_exptl_crystal_density_diffrn    3.960
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2208
_refine_diff_density_max         2.083
_refine_diff_density_min         -1.481
_refine_diff_density_rms         0.195
_refine_ls_extinction_coef       0.00003(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         3398
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0709
_refine_ls_R_factor_gt           0.0524
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0679P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1287
_refine_ls_wR_factor_ref         0.1346
_reflns_number_gt                2578
_reflns_number_total             3398
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om900036j_si_001.cif
_cod_data_source_block           per3m
_cod_database_code               4067252