An iridium(iii/iv/v) redox series featuring a terminal imido complex with triplet ground state.
Kinauer, Markus; Diefenbach, Martin; Bamberger, Heiko; Demeshko, Serhiy; Reijerse, Edward J.; Volkmann, Christian; Würtele, Christian; van Slageren, Joris; de Bruin, Bas; Holthausen, Max C.; Schneider, Sven; Chemical science 9 (2018) 4325–4332; doi:10.1039/c8sc01113c

data_1549254
_publ_section_title
;
 An iridium(iii/iv/v) redox series featuring a terminal imido complex with
 triplet ground state.
;
_journal_issue                   18
_journal_name_full               'Chemical science'
_journal_page_first              4325
_journal_page_last               4332
_journal_paper_doi               10.1039/c8sc01113c
_journal_volume                  9
_journal_year                    2018
_chemical_formula_sum            'C31 H55 Ir N2 O2 P2'
_chemical_formula_weight         741.91
_chemical_name_common            MK461
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_update_record
;
2017-04-26 deposited with the CCDC.
2018-04-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.013(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.2846(10)
_cell_length_b                   14.9634(13)
_cell_length_c                   19.8058(17)
_cell_measurement_reflns_used    9832
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      26.9722
_cell_measurement_theta_min      2.2614
_cell_volume                     3342.3(5)
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_collection       'Bruker Instrument Service v4.2.3'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 Venture CMOS'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  'multilayer optics'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1228
_diffrn_reflns_av_unetI/netI     0.0547
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            88414
_diffrn_reflns_theta_full        28.39
_diffrn_reflns_theta_max         28.39
_diffrn_reflns_theta_min         2.06
_diffrn_source                   'microfucus sealed tube'
_diffrn_source_type              'INCOATEC microfocus sealed tube'
_exptl_absorpt_coefficient_mu    4.119
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_correction_T_min  0.66
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/4 (Bruker AXS Inc.)'
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_density_diffrn    1.474
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1512
_exptl_crystal_size_max          0.101
_exptl_crystal_size_mid          0.099
_exptl_crystal_size_min          0.032
_refine_diff_density_max         1.247
_refine_diff_density_min         -1.731
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     371
_refine_ls_number_reflns         8344
_refine_ls_number_restraints     54
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0696
_refine_ls_R_factor_gt           0.0399
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0090P)^2^+15.6366P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0642
_refine_ls_wR_factor_ref         0.0712
_reflns_number_gt                6304
_reflns_number_total             8344
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8sc01113c3.cif
_cod_data_source_block           I_CCDC1
_cod_depositor_comments
'Adding full bibliography for 1549253--1549256.cif.'
_cod_database_code               1549254
_shelx_res_checksum              88311