Unveiling a host-guest assembly composed of an emissive Ir(III) complex salt and a concave aromatic host at a local minimum state.
Ogura, Shota; Sugiyama, Kanami; Higashi, Masahiro; Horiuchi, Shinnosuke; Chemical communications (Cambridge, England) 62 (2026) 6577–6581; doi:10.1039/d5cc06960b

data_7135565
_publ_section_title
;
 Unveiling a host-guest assembly composed of an emissive Ir(III) complex
 salt and a concave aromatic host at a local minimum state.
;
_journal_issue                   24
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              6577
_journal_page_last               6581
_journal_paper_doi               10.1039/d5cc06960b
_journal_volume                  62
_journal_year                    2026
_chemical_formula_sum            'C65 H50 Cl4 Ir2 N8 O6'
_chemical_formula_weight         1565.33
_space_group_crystal_system      tetragonal
_space_group_IT_number           82
_space_group_name_Hall           'I -4'
_space_group_name_H-M_alt        'I -4'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2025-10-17 deposited with the CCDC.	2026-03-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.1828(4)
_cell_length_b                   21.1828(4)
_cell_length_c                   13.4693(6)
_cell_measurement_reflns_used    15565
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.0940
_cell_measurement_theta_min      3.0300
_cell_volume                     6043.8(3)
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b46 (Rigaku. 2016)'
_computing_data_collection       'CrystalClear-SM Expert 2.1 b46 (Rigaku. 2016)'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b46 (Rigaku. 2016)'
_computing_molecular_graphics    'shelXle (Huebschle, 2014)'
_computing_publication_material  'enCIFer 1.7.3, CCDC, 2008'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.907
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC10 (RCD3): quarter-chi single'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0369
_diffrn_reflns_av_unetI/netI     0.0332
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.907
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            27872
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.867
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.458
_diffrn_reflns_theta_min         2.629
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_exptl_absorpt_coefficient_mu    4.636
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77990
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.720
_exptl_crystal_description       rod
_exptl_crystal_F_000             3064
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.040
_refine_diff_density_max         2.884
_refine_diff_density_min         -1.887
_refine_diff_density_rms         0.140
_refine_ls_abs_structure_details
;
 Flack x determined using 3055 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.000(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     384
_refine_ls_number_reflns         7271
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0345
_refine_ls_R_factor_gt           0.0324
_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^)+(0.0357P)^2^+48.3247P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0783
_refine_ls_wR_factor_ref         0.0793
_reflns_Friedel_coverage         0.835
_reflns_Friedel_fraction_full    0.992
_reflns_Friedel_fraction_max     0.823
_reflns_number_gt                6988
_reflns_number_total             7271
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5cc06960b2.cif
_cod_data_source_block           exp_4683_auto_trans
_cod_depositor_comments
'Adding full bibliography for 7135564--7135565.cif.'
_cod_original_cell_volume        6043.8(4)
_cod_database_code               7135565
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_min   0.654
_shelx_estimated_absorpt_t_max   0.836
_exptl_absorpt_special_details
;
CrysAlisPro 1.171.43.121a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.863
_oxdiff_exptl_absorpt_empirical_full_max 1.189
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_shelx_res_checksum              64728
_shelx_hkl_checksum              91376