Transition Metal Catalyzed Selective B(3)-H or B(4)-H Amination of o-Carboranes via Dehydrogenative BH/NH Cross-Coupling
Lyu, Hairong; Xie, Zuowei; Chemical Communications  (2022) –; doi:10.1039/D2CC02852B

data_7130304
_publ_section_title
;
 Transition Metal Catalyzed Selective B(3)-H or B(4)-H Amination of
 o-Carboranes via Dehydrogenative BH/NH Cross-Coupling
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D2CC02852B
_journal_year                    2022
_chemical_formula_sum            'C18 H27 B10 N O3 S'
_chemical_formula_weight         445.56
_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
_audit_block_doi                 10.5517/ccdc.csd.cc2bl717
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2022-03-28 deposited with the CCDC.	2022-06-29 downloaded from the CCDC.
;
_cell_angle_alpha                112.5805(17)
_cell_angle_beta                 97.0506(17)
_cell_angle_gamma                96.4610(16)
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_cell_length_a                   7.2450(4)
_cell_length_b                   13.3323(8)
_cell_length_c                   13.4099(8)
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_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      15
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_cell_volume                     1168.80(12)
_computing_cell_refinement       'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_data_collection       'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_data_reduction        'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_molecular_graphics    'BRUKER SHELXTL'
_computing_publication_material  'BRUKER SHELXTL'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'BRUKER D8VENTURE DIFFRACTOMETER'
_diffrn_measurement_method       'PHI & OMEGA SCAN'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_Laue_measured_fraction_full 0.997
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_diffrn_reflns_limit_k_min       -16
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_diffrn_reflns_point_group_measured_fraction_full 0.997
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.250
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_exptl_absorpt_coefficient_mu    0.161
_exptl_absorpt_correction_T_max  0.745618
_exptl_absorpt_correction_T_min  0.655045
_exptl_absorpt_correction_type   multi-scan
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_exptl_crystal_description       block
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_refine_ls_extinction_method     none
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_refine_ls_R_factor_all          0.0580
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
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'w=1/[\s^2^(Fo^2^)+(0.0586P)^2^+0.5865P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_total             4214
_reflns_threshold_expression     'I > 2\s(I)'
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_shelx_estimated_absorpt_t_min   0.924
_shelx_estimated_absorpt_t_max   0.953
_shelxl_version_number           2014/6
_shelx_res_checksum              11841
_shelx_hkl_checksum              75990