Janus-type diiridium complexes with functional carbene cyclometalates for high-energy phosphorescence.
Ni, Guowei; Pan, Yi; Zhou, Muyu; Sang, Yufeng; Yiu, Shek-Man; Lau, Kai Chung; Chi, Yun; Dalton transactions (Cambridge, England : 2003) 55 (2026) 904–916; doi:10.1039/d5dt02691a

data_7720473
_publ_section_title
;
 Janus-type diiridium complexes with functional carbene cyclometalates for
 high-energy phosphorescence.
;
_journal_issue                   2
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              904
_journal_page_last               916
_journal_paper_doi               10.1039/d5dt02691a
_journal_volume                  55
_journal_year                    2026
_chemical_formula_moiety         'C138 H148 Ir2 N12, 6 [CH2Cl2]'
_chemical_formula_sum            'C144 H160 Cl12 Ir2 N12'
_chemical_formula_weight         2868.63
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method
;FinalCif 2024.9-0 by Daniel Kratzert, Freiburg 2025, 
https://dkratzert.de/finalcif.html
;
_audit_update_record
;
2025-12-02 deposited with the CCDC.	2025-12-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.311(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   24.7568(17)
_cell_length_b                   23.5695(18)
_cell_length_c                   28.5975(19)
_cell_measurement_reflns_used    9552
_cell_measurement_temperature    253(2)
_cell_measurement_theta_max      74.7
_cell_measurement_theta_min      3.41
_cell_measurement_wavelength     1.54178
_cell_volume                     15841.9(19)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 1503)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      253(2)
_diffrn_detector                 CPAD
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'KAPPA diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0574
_diffrn_reflns_av_unetI/netI     0.0343
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            131736
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.848
_diffrn_reflns_theta_min         3.41
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_current           1.1
_diffrn_source_type              'INCOATEC I\mS 3.0'
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    5.424
_exptl_absorpt_correction_T_max  0.7538
_exptl_absorpt_correction_T_min  0.6524
_exptl_absorpt_correction_type   multi-scan
_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            colourless
_exptl_crystal_density_diffrn    1.203
_exptl_crystal_description       block
_exptl_crystal_F_000             5864
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.638
_refine_diff_density_min         -0.985
_refine_diff_density_rms         0.053
_refine_ls_extinction_coef       0.000115(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1114
_refine_ls_number_reflns         16248
_refine_ls_number_restraints     2335
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0348
_refine_ls_R_factor_gt           0.0318
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0528P)^2^+4.9457P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0881
_refine_ls_wR_factor_ref         0.0902
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14465
_reflns_number_total             16248
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt02691a2.cif
_cod_data_source_block           5_a
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7720473
_shelx_shelxl_version_number     2019/3
_bruker_diffrn_measurement_temperature_device 'Oxford Cryostream 1000'
_geom_details
; All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
_shelx_res_checksum              33168
_shelx_fab_checksum              65646
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_smtbx_masks_special_details
;
A solvent mask was calculated and 977 electrons were 
found in a volume of 5416\%A^3^ in 2 voids per unit cell. 
This is consistent with the presence of 
6[CH2Cl2] per Formula Unit 
which account for 1008 electrons 
per unit cell.
;