Formation and reactivity of a unique M⋯C-H interaction stabilized by carborane cages.
Liu, Xin-Ran; Cui, Peng-Fei; García-Rodeja, Yago; Solà, Miquel; Jin, Guo-Xin; Chemical science 15 (2024) 9274–9280; doi:10.1039/d4sc01158a

data_1571657
_publ_section_title
;
 Formation and reactivity of a unique M&#x22ef;C-H interaction stabilized
 by carborane cages.
;
_journal_issue                   24
_journal_name_full               'Chemical science'
_journal_page_first              9274
_journal_page_last               9280
_journal_paper_doi               10.1039/d4sc01158a
_journal_volume                  15
_journal_year                    2024
_chemical_formula_sum            'C23 H42 B20 F3 Ir N2 O3 S3'
_chemical_formula_weight         956.16
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_space_group_name_Hall           '-P 1'
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_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2019/2
_audit_update_record
;
2023-10-25 deposited with the CCDC.	2024-05-16 downloaded from the CCDC.
;
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_cell_volume                     2002.63(15)
_computing_cell_refinement       'Bruker SAINT'
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_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      173(2)
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_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           GaK\a
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_diffrn_reflns_Laue_measured_fraction_full 0.962
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_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
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_exptl_absorpt_coefficient_mu    5.489
_exptl_absorpt_correction_T_max  0.750
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            black
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_exptl_crystal_description       rod
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_exptl_crystal_size_min          0.220
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_refine_ls_restrained_S_all      1.093
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_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^)+15.6037P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0958
_refine_ls_wR_factor_ref         0.1000
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6053
_reflns_number_total             6539
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           230806d_0m_a
_cod_depositor_comments
'Adding full bibliography for 1571656--1571663.cif.'
_cod_database_code               1571657
_shelx_shelxl_version_number     2019/2
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