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_4082712
_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         'C18 H25 Ir O2, 2(B F4), 2/3(C H3 N O2)'
_chemical_formula_sum            'C18.66667 H27 B2 F8 Ir N0.66667 O3.33333'
_chemical_formula_weight         679.90
_chemical_name_common            AM1142
_chemical_name_systematic
;
 AM1142
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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             2012-06-01T13:05:12-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 105.735(7)
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   26.386(4)
_cell_length_b                   8.9811(14)
_cell_length_c                   30.650(4)
_cell_measurement_reflns_used    274
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      3
_cell_volume                     6991.1(18)
_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 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0909
_diffrn_reflns_av_unetI/netI     0.1036
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            13621
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         2.07
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    5.815
_exptl_absorpt_correction_T_max  0.8449
_exptl_absorpt_correction_T_min  0.2744
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2007)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.938
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3952
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.697
_refine_diff_density_min         -3.021
_refine_diff_density_rms         0.251
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.04
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1019
_refine_ls_number_reflns         12759
_refine_ls_number_restraints     772
_refine_ls_restrained_S_all      1.03
_refine_ls_R_factor_all          0.1175
_refine_ls_R_factor_gt           0.0687
_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^)+(0.0396P)^2^+145.1651P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1253
_refine_ls_wR_factor_ref         0.1423
_reflns_number_gt                8417
_reflns_number_total             12759
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            om5000166_si_002.cif
_cod_data_source_block           AM1142
_cod_depositor_comments
;

2026-05-15
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C56 H81 B6 F24 Ir3 N2 O10'
_cod_original_formula_weight         2039.69
_cod_original_formula_moiety         '3(C18 H25 Ir O2), 6(B F4), 2(C H3 N O2)'
_cod_original_formula_units_Z            4
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4082712