Bis(iminoxolene)iridium complexes over four oxidation states: from sodium-iridium bonding to ligand-centered radicals.
Nugraha, Kahargyan; Do, Thomas H.; Brown, Seth N.; Dalton transactions (Cambridge, England : 2003) 54 (2025) 5896–5905; doi:10.1039/d5dt00244c

data_7718300
_publ_section_title
;
 Bis(iminoxolene)iridium complexes over four oxidation states: from
 sodium-iridium bonding to ligand-centered radicals.
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5896
_journal_page_last               5905
_journal_paper_doi               10.1039/d5dt00244c
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C41 H49 Br4 Ir N2 O2'
_chemical_formula_sum            'C41 H49 Br4 Ir N2 O2'
_chemical_formula_weight         1113.66
_chemical_name_common            (Briq)2IrMe
_chemical_name_systematic
(methyl)bis(N-(2,6-dibromophenyl)-4,6-di-tert-butyl-iminoxolene)iridium
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2025-01-19 deposited with the CCDC.	2025-03-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.060(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.4389(12)
_cell_length_b                   10.0550(8)
_cell_length_c                   29.257(2)
_cell_measurement_reflns_used    9909
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      30.1725
_cell_measurement_theta_min      2.328
_cell_volume                     4168.7(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0476
_diffrn_reflns_av_unetI/netI     0.0266
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            107470
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.618
_diffrn_reflns_theta_min         1.720
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    7.072
_exptl_absorpt_correction_T_max  0.552
_exptl_absorpt_correction_T_min  0.274
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., 
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.774
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2168
_exptl_crystal_recrystallization_method
'Crystals were grown by slow evaporation of an acetonesolution of the complex.'
_exptl_crystal_size_max          0.232
_exptl_crystal_size_mid          0.157
_exptl_crystal_size_min          0.084
_exptl_transmission_factor_max   0.552
_exptl_transmission_factor_min   0.274
_refine_diff_density_max         1.706
_refine_diff_density_min         -1.296
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     640
_refine_ls_number_reflns         12812
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.0398
_refine_ls_R_factor_gt           0.0288
_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^)+(0.0188P)^2^+10.3487P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0587
_refine_ls_wR_factor_ref         0.0617
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10938
_reflns_number_total             12812
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt00244c3.cif
_cod_data_source_block           methyl
_cod_depositor_comments
'Adding full bibliography for 7718295--7718301.cif.'
_cod_original_cell_volume        4168.8(6)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7718300
_shelx_estimated_absorpt_t_min   0.291
_shelx_estimated_absorpt_t_max   0.588
_shelxl_version_number           2013-4
_shelx_res_checksum              81545
_shelx_hkl_checksum              12811