Dinuclear iridium complexes ligated by lithium-ion endohedral fullerene Li<sup>+</sup>@C<sub>60</sub>.
Fukushi, Chinari; Komuro, Takashi; Hashimoto, Hisako; Chemical communications (Cambridge, England) 61 (2025) 2273–2276; doi:10.1039/d4cc05485g

data_7134108
_publ_section_title
;
 Dinuclear iridium complexes ligated by lithium-ion endohedral fullerene
 Li<sup>+</sup>@C<sub>60</sub>.
;
_journal_issue                   11
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              2273
_journal_page_last               2276
_journal_paper_doi               10.1039/d4cc05485g
_journal_volume                  61
_journal_year                    2025
_chemical_formula_moiety         'C76 H24 Cl2 Ir2 Li, C2 F6 N O4 S2, C2 H2 Cl4'
_chemical_formula_sum            'C80 H26 Cl6 F6 Ir2 Li N O4 S2'
_chemical_formula_weight         1847.18
_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   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-10-10 deposited with the CCDC.	2024-11-29 downloaded from the CCDC.
;
_cell_angle_alpha                115.334(3)
_cell_angle_beta                 98.0777(16)
_cell_angle_gamma                92.7062(16)
_cell_formula_units_Z            2
_cell_length_a                   13.6564(2)
_cell_length_b                   14.5752(4)
_cell_length_c                   15.8044(4)
_cell_measurement_reflns_used    28925
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.7370
_cell_measurement_theta_min      1.9870
_cell_volume                     2794.71(13)
_computing_cell_refinement
;
'CrysAlisPro 1.171.43.137a (Rigaku OD, 2024)'
;
_computing_data_collection
;
'CrysAlisPro 1.171.42.67a (Rigaku Oxford Diffraction, 2022)'
;
_computing_data_reduction
;
'CrysAlisPro 1.171.43.137a (Rigaku OD, 2024)'
;
_computing_molecular_graphics
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'Mercury 4.3.1', 'Yadokari-XG (Wakita, Nemoto et al., 2009)'
;
_computing_publication_material
;
'Yadokari-XG (Wakita, Nemoto et al., 2009)', 'Olex2 1.5 (Dolomanov et al., 2009)'
;
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini II'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0245
_diffrn_reflns_av_unetI/netI     0.0249
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_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            50708
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.483
_diffrn_reflns_theta_min         2.040
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    5.205
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.57276
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.137a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.195
_exptl_crystal_description       prism
_exptl_crystal_F_000             1780
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: 1,1,2,2-tetrachloroethane/diethyl ether'
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.100
_refine_diff_density_max         3.163
_refine_diff_density_min         -2.026
_refine_diff_density_rms         0.168
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1036
_refine_ls_number_reflns         12686
_refine_ls_number_restraints     182
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0438
_refine_ls_R_factor_gt           0.0362
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0460P)^2^+20.6009P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0909
_refine_ls_wR_factor_ref         0.0947
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10959
_reflns_number_total             12686
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4cc05485g2.cif
_cod_data_source_block           IrCl_complex_1
_cod_depositor_comments
'Adding full bibliography for 7134108--7134110.cif.'
_cod_database_code               7134108
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.356
_shelx_estimated_absorpt_t_max   0.624
_oxdiff_exptl_absorpt_empirical_full_min 0.814
_oxdiff_exptl_absorpt_empirical_full_max 1.626
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_shelx_res_checksum              49494
_shelx_hkl_checksum              88484