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_1571658
_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            'C27 H52 B20 N5 Rh S2'
_chemical_formula_weight         829.96
_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   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_angle_gamma                111.659(4)
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_cell_length_c                   15.8884(14)
_cell_measurement_reflns_used    9801
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      65.46
_cell_measurement_theta_min      2.91
_cell_volume                     2246.1(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      173(2)
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_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0306
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_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
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_diffrn_reflns_point_group_measured_fraction_full 0.986
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_diffrn_reflns_theta_full        64.999
_diffrn_reflns_theta_max         64.999
_diffrn_reflns_theta_min         2.913
_exptl_absorpt_coefficient_mu    4.131
_exptl_absorpt_correction_T_max  0.644
_exptl_absorpt_correction_T_min  0.523
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.227
_exptl_crystal_description       block
_exptl_crystal_F_000             852
_exptl_crystal_size_max          0.180
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         7550
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0326
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_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0240P)^2^+1.1356P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0685
_refine_ls_wR_factor_ref         0.0704
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6907
_reflns_number_total             7550
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4sc01158a2.cif
_cod_data_source_block           cu_230824a_a
_cod_depositor_comments
'Adding full bibliography for 1571656--1571663.cif.'
_cod_database_code               1571658
_shelx_shelxl_version_number     2019/2
_shelx_estimated_absorpt_t_min   0.523
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_shelx_res_checksum              56345