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_7720798
_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         'C88 H104 Ir2 N4 O12, C6 H6'
_chemical_formula_sum            'C94 H110 Ir2 N4 O12'
_chemical_formula_weight         1872.25
_chemical_name_common            '(A,C)-(Egan)2Ir2 . C6H6'
_chemical_name_systematic
'(A,C)-Bis(1,2-ethanedi-(2-(3,5-di-tert-butyl-2-oxyphenylimino)-benzoate)diiridium benzene solvate'
_space_group_crystal_system      tetragonal
_space_group_IT_number           114
_space_group_name_Hall           'P -4 2n'
_space_group_name_H-M_alt        'P -4 21 c'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2025-09-23 deposited with the CCDC.	2026-01-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.9570(10)
_cell_length_b                   13.9570(10)
_cell_length_c                   21.620(2)
_cell_measurement_reflns_used    9696
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      74.2235
_cell_measurement_theta_min      3.7715
_cell_volume                     4211.5(6)
_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                 'CMOS Area Detector'
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON-III'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker Venture'
_diffrn_measurement_method       'combination of \w and \f-scans'
_diffrn_radiation_monochromator  'HELIOS Multi-layer'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec Diamond micro-focus'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0517
_diffrn_reflns_av_unetI/netI     0.0166
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            98544
_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         74.712
_diffrn_reflns_theta_min         3.769
_diffrn_source                   micro-focus
_diffrn_source_current           1.2
_diffrn_source_type              'Incoatec Diamond'
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    6.537
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_correction_T_min  0.462
_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            purple
_exptl_crystal_density_diffrn    1.476
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1904
_exptl_crystal_recrystallization_method
'Crystals were obtained by vapor diffusion of CH3OH into a C6H6 solution of thecompound under ambient conditions.'
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.105
_exptl_crystal_size_min          0.066
_exptl_transmission_factor_max   0.745
_exptl_transmission_factor_min   0.462
_refine_diff_density_max         0.344
_refine_diff_density_min         -0.536
_refine_diff_density_rms         0.059
_refine_ls_abs_structure_details
;
 Flack x determined using 1549 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.008(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     264
_refine_ls_number_reflns         4317
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0239
_refine_ls_R_factor_gt           0.0189
_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^)+(0.0203P)^2^+2.8275P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0462
_refine_ls_wR_factor_ref         0.0489
_reflns_Friedel_coverage         0.797
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                3754
_reflns_number_total             4317
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt02509e2.cif
_cod_data_source_block           dimer
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 
;
_cod_original_cell_volume        4211.5(7)
_cod_database_code               7720798
_shelx_estimated_absorpt_t_min   0.508
_shelx_estimated_absorpt_t_max   0.672
_shelxl_version_number           2013-4
_shelx_res_checksum              31038