Arene Activation at Iridium Facilitates C‒O Bond Cleavage of Aryl Ethers
Miller, Alexander J. M.; Kaminsky, Werner; Goldberg, Karen I.; Organometallics 33 (2014) 1245–; doi:10.1021/om5000166

data_4082713
_publ_section_title
;
 Arene Activation at Iridium Facilitates C--O Bond Cleavage of Aryl Ethers
;
_journal_issue                   5
_journal_name_full               Organometallics
_journal_page_first              1245
_journal_paper_doi               10.1021/om5000166
_journal_volume                  33
_journal_year                    2014
_chemical_formula_moiety         'C32 H12 B F24, C17 H22 Ir O2'
_chemical_formula_sum            'C49 H34 B F24 Ir O2'
_chemical_formula_weight         1313.77
_chemical_name_common            AM1146
_chemical_name_systematic
;
 AM1146
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_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_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_creation_date             2012-05-24T14:19:50-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                92.130(6)
_cell_angle_beta                 103.436(7)
_cell_angle_gamma                101.014(7)
_cell_formula_units_Z            2
_cell_length_a                   12.0328(14)
_cell_length_b                   12.0450(13)
_cell_length_c                   17.2216(18)
_cell_measurement_reflns_used    236
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      3
_cell_volume                     2374.3(5)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0448
_diffrn_reflns_av_unetI/netI     0.0752
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            19714
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         26.71
_diffrn_reflns_theta_min         1.73
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.948
_exptl_absorpt_correction_T_max  0.8666
_exptl_absorpt_correction_T_min  0.5902
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2007)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.838
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1284
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         14.54
_refine_diff_density_min         -2.654
_refine_diff_density_rms         0.234
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     700
_refine_ls_number_reflns         9936
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.07
_refine_ls_R_factor_all          0.0909
_refine_ls_R_factor_gt           0.0753
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0676P)^2^+49.1169P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1721
_refine_ls_wR_factor_ref         0.1788
_reflns_number_gt                8264
_reflns_number_total             9936
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            om5000166_si_002.cif
_cod_data_source_block           AM1146
_cod_database_code               4082713