A nearly perfect icosahedral Ir@Au12 superatom with superior photoluminescence obtained by ligand engineering
Mutoh, Katsuya; Yahagi, Teppei; Takano, Shinjiro; Kawakita, Sonomi; Iwasa, Takeshi; Taketsugu, Tetsuya; Tsukuda, Tatsuya; Nakashima, Takuya; Chemical Science 16 (2025) 8240–8246; doi:10.1039/D5SC00561B

data_1574281
_publ_section_title
;
 A nearly perfect icosahedral Ir@Au12 superatom with superior
 photoluminescence obtained by ligand engineering
;
_journal_issue                   19
_journal_name_full               'Chemical Science'
_journal_page_first              8240
_journal_page_last               8246
_journal_paper_doi               10.1039/D5SC00561B
_journal_volume                  16
_journal_year                    2025
_chemical_formula_sum            'C168 H144 Au12 Cl24 F12 Ir P14'
_chemical_formula_weight         6231.00
_chemical_name_common
'[IrAu12(bbpe)6](PF6)3 DCM-MeOH/Ether Octahedron'
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_atom_sites_solution_hydrogens   geom
_audit_update_record
;
2025-01-09 deposited with the CCDC.	2025-03-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   18.8392(3)
_cell_length_b                   18.8392(3)
_cell_length_c                   46.1573(13)
_cell_measurement_reflns_used    9912
_cell_measurement_temperature    100.0(5)
_cell_measurement_theta_max      25.3715
_cell_measurement_theta_min      2.5350
_cell_volume                     14187.2(5)
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_collection       'Bruker Instrument Service v8.5.1.2 Release'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 1503)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_structure_solution    'XT, VERSION 2018/2'
_diffrn_ambient_temperature      100.0(5)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8VENTURE with PHOTON 3'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0270
_diffrn_reflns_av_unetI/netI     0.0155
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       52
_diffrn_reflns_limit_l_min       -55
_diffrn_reflns_number            49960
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         25.37
_diffrn_reflns_theta_min         1.53
_diffrn_source                   'Microfocus sealed tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    10.483
_exptl_absorpt_correction_T_max  0.63
_exptl_absorpt_correction_T_min  0.51
_exptl_absorpt_correction_type   'Numerical Mu From Formula'
_exptl_absorpt_process_details
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for
single-crystal structure determination"
J. Appl. Cryst. 48, 3-10.
doi:10.1107/S1600576714022985
;
_exptl_crystal_colour            'intense yellow'
_exptl_crystal_density_diffrn    2.188
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             8709
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.064
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.048
_refine_diff_density_max         1.654
_refine_diff_density_min         -2.414
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     354
_refine_ls_number_reflns         5795
_refine_ls_number_restraints     518
_refine_ls_restrained_S_all      1.217
_refine_ls_R_factor_all          0.0387
_refine_ls_R_factor_gt           0.0355
_refine_ls_shift/su_max          0.024
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0533P)^2^+431.3457P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1024
_refine_ls_wR_factor_ref         0.1047
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5374
_reflns_number_total             5795
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc00561b2.cif
_cod_data_source_block           20231222IrAu12bbpe_PF6
_cod_depositor_comments          'Adding full bibliography for 1574281.cif.'
_cod_original_cell_volume        14187.2(6)
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               1574281
_shelx_res_checksum              98742
_shelx_fab_checksum              75303