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_7720796
_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         'C45 H55 Ir N2 O6, 2(C H2 Cl2)'
_chemical_formula_sum            'C47 H59 Cl4 Ir N2 O6'
_chemical_formula_weight         1081.96
_chemical_name_common            '(Egan)IrCH3 . 2 CH2Cl2'
_chemical_name_systematic
; 
 (1,2-ethanediylbis-(2-(3,5-di-tert-butyl-2-oxy)phenylimino)benzoate)-
methyliridium bis-dichloromethane 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     heavy
_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                110.9286(12)
_cell_angle_beta                 93.6788(12)
_cell_angle_gamma                95.5073(14)
_cell_formula_units_Z            2
_cell_length_a                   9.4851(3)
_cell_length_b                   15.5602(6)
_cell_length_c                   17.2975(6)
_cell_measurement_reflns_used    9966
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      24.73
_cell_measurement_theta_min      2.39
_cell_volume                     2360.16(15)
_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  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_environment      N~2~
_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 0.999
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker Quest'
_diffrn_measurement_method       'combination of \w and \f-scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_radiation_monochromator  'HELIOS Multi-layer'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1218
_diffrn_reflns_av_unetI/netI     0.0579
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            87887
_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         25.385
_diffrn_reflns_theta_min         2.169
_diffrn_source                   micro-focus
_diffrn_source_type              'Incoatec I\ms'
_exptl_absorpt_coefficient_mu    3.103
_exptl_absorpt_correction_T_max  0.7857
_exptl_absorpt_correction_T_min  0.6949
_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            blue
_exptl_crystal_density_diffrn    1.522
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1096
_exptl_crystal_size_max          0.134
_exptl_crystal_size_mid          0.045
_exptl_crystal_size_min          0.042
_exptl_transmission_factor_max   0.7857
_exptl_transmission_factor_min   0.6949
_refine_diff_density_max         1.031
_refine_diff_density_min         -1.199
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     664
_refine_ls_number_reflns         8664
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0478
_refine_ls_R_factor_gt           0.0356
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0200P)^2^+5.3756P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0684
_refine_ls_wR_factor_ref         0.0722
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7447
_reflns_number_total             8664
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt02509e2.cif
_cod_data_source_block           methyl
_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        2360.16(14)
_cod_database_code               7720796
_shelx_estimated_absorpt_t_min   0.681
_shelx_estimated_absorpt_t_max   0.881
_diffrn_measurement_ambient_temperature_device_make 'Oxford 700'
_shelxl_version_number           2013-4
_shelx_res_checksum              30045