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_7135564
_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            'C80 H92 Cl Ir N4 O13'
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_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_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
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_computing_data_collection       'CrystalClear-SM Expert 2.1 b46 (Rigaku. 2016)'
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_computing_publication_material  'enCIFer 1.7.3, CCDC, 2008'
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_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      90(2)
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_diffrn_measurement_device_type  'Rigaku Saturn70'
_diffrn_measurement_method       \w
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_diffrn_source                   'Rotating Anode'
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.265
_exptl_crystal_description       Prism
_exptl_crystal_F_000             3192
_exptl_crystal_size_max          0.200
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         17846
_refine_ls_number_restraints     76
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.1246
_refine_ls_R_factor_gt           0.0795
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1074P)^2^+22.9528P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2014
_refine_ls_wR_factor_ref         0.2389
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10973
_reflns_number_total             17846
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5cc06960b2.cif
_cod_data_source_block           shelx_trans_sq
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/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 

 Adding full bibliography for 7135564--7135565.cif.
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7135564
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_min   0.722
_shelx_estimated_absorpt_t_max   0.722
_shelx_res_checksum              22501
_shelx_hkl_checksum              680
_shelx_fab_checksum              28957