Regioselective B(3)-H bond activation based on an o-carboranyl dithiocarboxylate ligand and its derivatives.
Yuan, Run-Ze; Cui, Peng-Fei; Guo, Shu-Ting; Jin, Guo-Xin; Dalton transactions (Cambridge, England : 2003) 50 (2021) 1060–1068; doi:10.1039/d0dt03832f

data_7705934
_publ_section_title
;
 Regioselective B(3)-H bond activation based on an o-carboranyl
 dithiocarboxylate ligand and its derivatives.
;
_journal_issue                   3
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1060
_journal_page_last               1068
_journal_paper_doi               10.1039/d0dt03832f
_journal_volume                  50
_journal_year                    2021
_chemical_formula_sum            'C13 H26 B10 Cl Ir S2'
_chemical_formula_weight         582.21
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2020-11-04 deposited with the CCDC.	2020-12-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_angle_gamma                90
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_cell_length_c                   13.4642(4)
_cell_measurement_reflns_used    9221
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      55.05
_cell_measurement_theta_min      3.13
_cell_volume                     2224.19(12)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
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_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34138
_diffrn_reflns_av_R_equivalents  0.0607
_diffrn_reflns_av_unetI/netI     0.0406
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
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_diffrn_reflns_limit_l_max       16
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_diffrn_reflns_number            21840
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_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         55.058
_diffrn_reflns_theta_min         4.219
_exptl_absorpt_coefficient_mu    9.573
_exptl_absorpt_correction_T_max  0.751
_exptl_absorpt_correction_T_min  0.362
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.739
_exptl_crystal_description       block
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_exptl_crystal_size_max          0.022
_exptl_crystal_size_mid          0.021
_exptl_crystal_size_min          0.015
_refine_diff_density_max         0.827
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_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         4212
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0301
_refine_ls_R_factor_gt           0.0280
_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^)+(0.0387P)^2^+1.5636P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0735
_refine_ls_wR_factor_ref         0.0753
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3930
_reflns_number_total             4212
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt03832f2.cif
_cod_data_source_block           ga_91105ba_a
_cod_depositor_comments
'Adding full bibliography for 7705931--7705941.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7705934
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.817
_shelx_estimated_absorpt_t_max   0.870
_shelx_res_checksum              44055