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_4087914
_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 Cl7 Ir N2 Sb'
_chemical_formula_weight         997.71
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                87.63(2)
_cell_angle_beta                 68.02(2)
_cell_angle_gamma                81.723(17)
_cell_formula_units_Z            2
_cell_length_a                   10.991(5)
_cell_length_b                   12.773(4)
_cell_length_c                   13.783(4)
_cell_measurement_reflns_used    5298
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      1.59
_cell_volume                     1775.5(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      140(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_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  0.0326
_diffrn_reflns_av_sigmaI/netI    0.0379
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            18314
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.59
_exptl_absorpt_coefficient_mu    5.056
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.4650
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.866
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             964
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         2.264
_refine_diff_density_min         -3.569
_refine_diff_density_rms         0.271
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     386
_refine_ls_number_reflns         6161
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0509
_refine_ls_R_factor_gt           0.0416
_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^)+(0.1181P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1369
_refine_ls_wR_factor_ref         0.1512
_reflns_number_gt                5298
_reflns_number_total             6161
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            om5b00716_si_002.cif
_cod_data_source_block           sar4261
_cod_original_cell_volume        1775.4(11)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4087914