Activation and Oxidation of Mesitylene C‒H Bonds by (Phebox)Iridium(III) Complexes
Zhou, Meng; Johnson, Samantha I.; Gao, Yang; Emge, Thomas J.; Nielsen, Robert J.; Goddard, William A.; Goldman, Alan S.; Organometallics 34 (2015) 2879–; doi:10.1021/acs.organomet.5b00200

data_1520065
_publ_section_title
;
 Activation and Oxidation of Mesitylene C--H Bonds by (Phebox)Iridium(III)
 Complexes
;
_journal_issue                   12
_journal_name_full               Organometallics
_journal_page_first              2879
_journal_paper_doi               10.1021/acs.organomet.5b00200
_journal_volume                  34
_journal_year                    2015
_chemical_formula_sum            'C29 H34 F3 Ir N2 O4'
_chemical_formula_weight         723.78
_chemical_name_systematic
; 
 ? 
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   20.8528(8)
_cell_length_b                   11.8997(5)
_cell_length_c                   22.6610(9)
_cell_measurement_reflns_used    7080
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.31
_cell_measurement_theta_min      2.17
_cell_volume                     5623.1(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1391
_diffrn_reflns_av_unetI/netI     0.0669
_diffrn_reflns_laue_measured_fraction_full 0.997
_diffrn_reflns_laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            43719
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        24.163
_diffrn_reflns_theta_max         24.163
_diffrn_reflns_theta_min         2.046
_exptl_absorpt_coefficient_mu    4.806
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_correction_T_min  0.5124
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SAINT (SADABS)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.710
_exptl_crystal_description       plate
_exptl_crystal_F_000             2864
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.020
_refine_diff_density_max         2.358
_refine_diff_density_min         -1.692
_refine_diff_density_rms         0.184
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     360
_refine_ls_number_reflns         4487
_refine_ls_number_restraints     560
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0879
_refine_ls_R_factor_gt           0.0603
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0600P)^2^+80.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1303
_refine_ls_wR_factor_ref         0.1436
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3324
_reflns_number_total             4487
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            om5b00200_si_003.cif
_cod_data_source_block           irme_Pbca
_cod_depositor_comments
'Adding full bibliography for 1520065--1520067.cif.'
_cod_database_code               1520065
_shelx_estimated_absorpt_t_min   0.447
_shelx_estimated_absorpt_t_max   0.910
_shelxl_version_number           2013-4
_shelx_res_checksum              1724
_shelx_hkl_checksum              35943