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_7718296
_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         'C40 H46 Br4 Cl2 Ir N2 O2, C H4 O'
_chemical_formula_sum            'C41 H50 Br4 Cl2 Ir N2 O3'
_chemical_formula_weight         1201.57
_chemical_name_common            '(Briq)2IrCl2 . CH3OH'
_chemical_name_systematic
'Bis(N-(2,6-dibromo)-4,6-di-tert-butyl-iminoxolene)dichloroiridium methanol solvate'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method
;
FinalCif V139 by Daniel Kratzert, Freiburg 2024, 
https://dkratzert.de/finalcif.html
;
_audit_update_record
;
2025-01-19 deposited with the CCDC.	2025-03-11 downloaded from the CCDC.
;
_cell_angle_alpha                65.495(2)
_cell_angle_beta                 67.090(2)
_cell_angle_gamma                80.666(2)
_cell_formula_units_Z            1
_cell_length_a                   10.2904(14)
_cell_length_b                   11.1541(15)
_cell_length_c                   11.6974(16)
_cell_measurement_reflns_used    9860
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      28.394
_cell_measurement_theta_min      2.2465
_cell_volume                     1125.3(3)
_computing_cell_refinement       'Bruker SAINT (Bruker, 2021)'
_computing_data_collection       'Bruker APEX-4 (Bruker, 2021)'
_computing_data_reduction        'Bruker SAINT (Bruker, 2021)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2020)'
_computing_publication_material
'FinalCIF (Kratzert, 2023)/CIFTAB (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2015b)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2015a)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector                 'CCD Area Detector'
_diffrn_detector_area_resol_mean 8.33
_diffrn_detector_type            'Bruker APEX-II'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8'
_diffrn_measurement_method       'combination of \w and \f-scans'
_diffrn_radiation_monochromator  'Bruker TRIUMPH curved-graphite'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0148
_diffrn_reflns_av_unetI/netI     0.0129
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            21734
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.402
_diffrn_reflns_theta_min         2.007
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_current           35.0
_diffrn_source_type              Siemens
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    6.673
_exptl_absorpt_correction_T_max  0.5642
_exptl_absorpt_correction_T_min  0.2319
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction: 
Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48 
(2015) 3-10
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.773
_exptl_crystal_description       block
_exptl_crystal_F_000             585
_exptl_crystal_recrystallization_method
'Crystals are obtained from a CD2Cl2 solution of the compound layered with methanol at ambient conditions.'
_exptl_crystal_size_max          0.285
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.112
_exptl_transmission_factor_max   0.5642
_exptl_transmission_factor_min   0.2319
_refine_diff_density_max         2.359
_refine_diff_density_min         -0.750
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         5631
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0180
_refine_ls_R_factor_gt           0.0167
_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^)+(0.0184P)^2^+1.5254P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0407
_refine_ls_wR_factor_ref         0.0414
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5410
_reflns_number_total             5631
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt00244c3.cif
_cod_data_source_block           KN_2_263_a
_cod_depositor_comments
'Adding full bibliography for 7718295--7718301.cif.'
_cod_database_code               7718296
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_min   0.252
_shelx_estimated_absorpt_t_max   0.522
_shelx_res_checksum              81327
_shelx_hkl_checksum              36548