Copper-Catalyzed Electrochemical Selective B-H Oxygenation of <i>o</i>-Carboranes at Room Temperature.
Au, Yik Ki; Lyu, Hairong; Quan, Yangjian; Xie, Zuowei; Journal of the American Chemical Society  (2020) –; doi:10.1021/jacs.0c02490

data_4134630
_publ_section_title
;
 Copper-Catalyzed Electrochemical Selective B-H Oxygenation of
 <i>o</i>-Carboranes at Room Temperature.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.0c02490
_journal_year                    2020
_chemical_formula_sum            'C29 H36 B10 N2 O3 S2'
_chemical_formula_weight         632.82
_space_group_crystal_system      triclinic
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_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/6
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_cell_angle_beta                 99.267(5)
_cell_angle_gamma                94.811(5)
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_cell_length_b                   11.1964(18)
_cell_length_c                   17.168(3)
_cell_measurement_reflns_used    3167
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      15
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_computing_cell_refinement       'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_data_collection       'BRUKER D8VENTURE DIFFRACTOMETER'
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_computing_molecular_graphics    'BRUKER SHELXTL'
_computing_publication_material  'BRUKER SHELXTL'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'BRUKER D8VENTURE DIFFRACTOMETER'
_diffrn_measurement_method       'PHI & OMEGA SCAN'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0574
_diffrn_reflns_av_unetI/netI     0.0371
_diffrn_reflns_Laue_measured_fraction_full 0.993
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_diffrn_reflns_limit_h_max       10
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_diffrn_reflns_limit_k_min       -13
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_diffrn_reflns_number            38585
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.247
_diffrn_reflns_theta_min         2.371
_exptl_absorpt_coefficient_mu    0.200
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_exptl_absorpt_correction_T_min  0.4609
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
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_exptl_crystal_description       block
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_refine_ls_number_reflns         5851
_refine_ls_number_restraints     0
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_refine_ls_R_factor_all          0.0666
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0844P)^2^+0.9911P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_threshold_expression     'I > 2\s(I)'
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_cod_original_cell_volume        1621.5(4)
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