Cleavage of BN triple bonds by main group reagents.
Winner, Lena; Hermann, Alexander; Bélanger-Chabot, Guillaume; González-Belman, Oscar F; Jiménez-Halla, J Oscar C; Kelch, Hauke; Braunschweig, Holger; Chemical communications (Cambridge, England) 54 (2018) 8210–8213; doi:10.1039/c8cc02317d

data_7121825
_publ_section_title
;
 Cleavage of BN triple bonds by main group reagents.
;
_journal_issue                   59
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              8210
_journal_page_last               8213
_journal_paper_doi               10.1039/c8cc02317d
_journal_volume                  54
_journal_year                    2018
_chemical_formula_moiety         'C34 H56 B N5 Si'
_chemical_formula_sum            'C34 H56 B N5 Si'
_chemical_formula_weight         573.73
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_secondary   iterative
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-03-19 deposited with the CCDC.
2018-06-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.534(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
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_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD area detector (Apex1)'
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART-APEX'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_number            91458
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_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         2.037
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_exptl_absorpt_correction_type   multi-scan
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_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.106
_exptl_crystal_description       block
_exptl_crystal_F_000             2512
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_exptl_crystal_size_min          0.263
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_refine_diff_density_min         -0.338
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_restrained_S_all      0.906
_refine_ls_R_factor_all          0.0572
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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^)+(0.0564P)^2^+3.6361P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0918
_refine_ls_wR_factor_ref         0.1018
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10957
_reflns_number_total             14074
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8cc02317d2.cif
_cod_data_source_block           PhiPr2amidinato2SiNtBuBtBu
_cod_depositor_comments
'Adding full bibliography for 7121824--7121826.cif.'
_cod_database_code               7121825
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              90468