Hydrosilylation of BB triple bonds: catalyst- and reductant-free construction of B-Si bonds and B<sub>2</sub>Si heterocycles.
Brückner, Tobias; Duwe, Dario; Fantuzzi, Felipe; Heß, Merlin; Dewhurst, Rian D.; Radacki, Krzysztof; Braunschweig, Holger; Chemical communications (Cambridge, England) 60 (2024) 3259–3262; doi:10.1039/d4cc00141a

data_7132636
_publ_section_title
;
 Hydrosilylation of B&#xe002;B triple bonds: catalyst- and reductant-free
 construction of B-Si bonds and B<sub>2</sub>Si heterocycles.
;
_journal_issue                   24
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              3259
_journal_page_last               3262
_journal_paper_doi               10.1039/d4cc00141a
_journal_volume                  60
_journal_year                    2024
_chemical_formula_moiety         'C54 H72 B2 N4 Si'
_chemical_formula_sum            'C54 H72 B2 N4 Si'
_chemical_formula_weight         826.86
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_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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_audit_update_record
;
2023-10-13 deposited with the CCDC.	2024-01-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_angle_gamma                90
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_cell_length_b                   14.9710(4)
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_cell_measurement_reflns_used    9834
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_cell_volume                     4878.5(2)
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_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_diffrn_ambient_temperature      130(2)
_diffrn_detector                 'CMOS area detector (Photon II)'
_diffrn_detector_area_resol_mean 7.5
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_av_unetI/netI     0.0301
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
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_diffrn_reflns_limit_k_min       -18
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_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            58659
_diffrn_reflns_point_group_measured_fraction_full 0.998
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_diffrn_reflns_theta_full        26.000
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_diffrn_reflns_theta_min         2.292
_diffrn_source                   'microfocus sealed tube (Incoatec ImS)'
_exptl_absorpt_coefficient_mu    0.088
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6193
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SadAbs 2016/2 (Bruker AXS)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.126
_exptl_crystal_description       block
_exptl_crystal_F_000             1792
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_exptl_crystal_size_mid          0.396
_exptl_crystal_size_min          0.272
_refine_diff_density_max         0.621
_refine_diff_density_min         -0.417
_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     564
_refine_ls_number_reflns         9588
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0583
_refine_ls_R_factor_gt           0.0452
_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^)+(0.0485P)^2^+3.1269P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1079
_refine_ls_wR_factor_ref         0.1175
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7937
_reflns_number_total             9588
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4cc00141a2.cif
_cod_data_source_block           ToBr087_a
_cod_depositor_comments
'Adding full bibliography for 7132636--7132639.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7132636
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.964
_shelx_estimated_absorpt_t_max   0.977
_shelx_res_checksum              76866
_shelx_hkl_checksum              83093