Redox Activity and Bond Activation in Iridium‒Diamidobenzene Complexes: A Combined Structural, (Spectro)electrochemical, and DFT Investigation
van der Meer, Margarethe; Manck, Sinja; Sobottka, Sebastian; Plebst, Sebastian; Sarkar, Biprajit; Organometallics 34 (2015) 5393–; doi:10.1021/acs.organomet.5b00716

data_4087913
_publ_section_title
;
 Redox Activity and Bond Activation in Iridium--Diamidobenzene Complexes:
 A Combined Structural, (Spectro)electrochemical, and DFT Investigation
;
_journal_issue                   22
_journal_name_full               Organometallics
_journal_page_first              5393
_journal_paper_doi               10.1021/acs.organomet.5b00716
_journal_volume                  34
_journal_year                    2015
_chemical_formula_sum            'C31 H35 Cl2 Ir N2'
_chemical_formula_weight         698.71
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 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                 105.926(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.805(3)
_cell_length_b                   10.047(2)
_cell_length_c                   19.517(4)
_cell_measurement_reflns_used    6859
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      30.58
_cell_measurement_theta_min      1.54
_cell_volume                     2791.6(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      140(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker Smart AXS'
_diffrn_measurement_method       'omega scans'
_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  0.0505
_diffrn_reflns_av_sigmaI/netI    0.0384
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            44247
_diffrn_reflns_theta_full        30.58
_diffrn_reflns_theta_max         30.58
_diffrn_reflns_theta_min         1.54
_exptl_absorpt_coefficient_mu    4.997
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.2398
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.662
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1384
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         2.268
_refine_diff_density_min         -1.167
_refine_diff_density_rms         0.147
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     332
_refine_ls_number_reflns         8546
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0416
_refine_ls_R_factor_gt           0.0277
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0301P)^2^+3.4754P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0648
_refine_ls_wR_factor_ref         0.0697
_reflns_number_gt                6859
_reflns_number_total             8546
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            om5b00716_si_002.cif
_cod_data_source_block           sar377m
_cod_original_cell_volume        2791.8(10)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4087913