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_7720797
_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 , C3 H6 O'
_chemical_formula_sum            'C47 H58 Cl Ir N2 O7'
_chemical_formula_weight         990.60
_chemical_name_common            cis-\b-(Egan)IrCl
_chemical_name_systematic
; 
 cis-\b-\k5-(1,2-ethanedi-(2-(3,5-di-tert-butyl-2-oxyphenyl)imino)-
benzoate)(chloro)iridium acetone 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   difmap
_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                99.418(2)
_cell_angle_beta                 94.139(2)
_cell_angle_gamma                100.769(2)
_cell_formula_units_Z            2
_cell_length_a                   10.0999(3)
_cell_length_b                   14.1374(4)
_cell_length_c                   16.4491(5)
_cell_measurement_reflns_used    9903
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      73.980
_cell_measurement_theta_min      2.7385
_cell_volume                     2263.41(12)
_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    '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 7.41
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Venture'
_diffrn_measurement_method       'combination of \w and \f-scans'
_diffrn_radiation_monochromator  'HELIOS Multi-layer'
_diffrn_radiation_source         'Incoatec Diamond micro-focus'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1507
_diffrn_reflns_av_unetI/netI     0.0552
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            107116
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.687
_diffrn_reflns_theta_min         2.738
_exptl_absorpt_coefficient_mu    6.661
_exptl_absorpt_correction_T_max  0.6367
_exptl_absorpt_correction_T_min  0.5230
_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            purple
_exptl_crystal_density_diffrn    1.453
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1008
_exptl_crystal_recrystallization_method
;
Crystals were grown by slow evaporation of acetone.
;
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.059
_exptl_crystal_size_min          0.049
_exptl_transmission_factor_max   0.6367
_exptl_transmission_factor_min   0.5230
_refine_diff_density_max         0.592
_refine_diff_density_min         -1.032
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     755
_refine_ls_number_reflns         9270
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0427
_refine_ls_R_factor_gt           0.0290
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0161P)^2^+0.8494P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0540
_refine_ls_wR_factor_ref         0.0573
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7832
_reflns_number_total             9270
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt02509e2.cif
_cod_data_source_block           thermo
_cod_database_code               7720797
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_min   0.618
_shelx_estimated_absorpt_t_max   0.736
_shelxl_version_number           2013-4
_shelx_res_checksum              75523