Iridium complexes of a chelating bis(iminoxolene): augmentation of metal-metal π bonding by metal-ligand π bonding.
Grandstaff, Kristin D.; Carbonel, Halen; Brown, Seth N.; Dalton transactions (Cambridge, England : 2003) 55 (2026) 2088–2099; doi:10.1039/d5dt02509e

data_7720795
_publ_section_title
;
 Iridium complexes of a chelating bis(iminoxolene): augmentation of
 metal-metal &#x3c0; bonding by metal-ligand &#x3c0; bonding.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2088
_journal_page_last               2099
_journal_paper_doi               10.1039/d5dt02509e
_journal_volume                  55
_journal_year                    2026
_chemical_formula_moiety         'C44 H52 Cl Ir N2 O6, 0.5(C H2 Cl2)'
_chemical_formula_sum            'C44.5 H53 Cl2 Ir N2 O6'
_chemical_formula_weight         974.99
_chemical_name_common            'cis-\a-(Egan)IrCl . 0.5 CH2Cl2'
_chemical_name_systematic
'cis-\a-\k5-(1,2-ethanedi-(2-(3,5-di-tert-butyl-2-oxyphenyl)imino)-benzoate)(chloro)iridium hemidichloromethane 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     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2025-09-23 deposited with the CCDC.	2026-01-06 downloaded from the CCDC.
;
_cell_angle_alpha                112.378(2)
_cell_angle_beta                 96.104(2)
_cell_angle_gamma                97.621(2)
_cell_formula_units_Z            2
_cell_length_a                   10.7868(6)
_cell_length_b                   14.0771(6)
_cell_length_c                   15.4091(8)
_cell_measurement_reflns_used    9724
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      26.482
_cell_measurement_theta_min      2.2095
_cell_volume                     2112.88(19)
_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-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_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  0.1203
_diffrn_reflns_av_unetI/netI     0.0864
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            68156
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.300
_diffrn_reflns_theta_min         1.933
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    3.335
_exptl_absorpt_correction_T_max  0.5268
_exptl_absorpt_correction_T_min  0.4318
_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            red
_exptl_crystal_density_diffrn    1.533
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             986
_exptl_crystal_recrystallization_method
'Crystals were grown by vapor diffusion of ethanol into a solution of the compound dissolved in dichloromethane.'
_exptl_crystal_size_max          0.198
_exptl_crystal_size_mid          0.083
_exptl_crystal_size_min          0.062
_exptl_transmission_factor_max   0.5268
_exptl_transmission_factor_min   0.4318
_refine_diff_density_max         1.508
_refine_diff_density_min         -1.386
_refine_diff_density_rms         0.163
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     693
_refine_ls_number_reflns         10495
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0658
_refine_ls_R_factor_gt           0.0412
_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^)+(0.0258P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0704
_refine_ls_wR_factor_ref         0.0768
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8321
_reflns_number_total             10495
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt02509e2.cif
_cod_data_source_block           kinetic
_cod_original_formula_sum        'C44.50 H53 Cl2 Ir N2 O6'
_cod_database_code               7720795
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_min   0.558
_shelx_estimated_absorpt_t_max   0.820
_shelxl_version_number           2013-4
_shelx_res_checksum              78106