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_7121826
_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         'C50 H59 B N4'
_chemical_formula_sum            'C50 H59 B N4'
_chemical_formula_weight         726.82
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_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                79.28(3)
_cell_angle_beta                 81.864(15)
_cell_angle_gamma                73.209(15)
_cell_formula_units_Z            4
_cell_length_a                   13.134(5)
_cell_length_b                   16.944(3)
_cell_length_c                   19.889(5)
_cell_measurement_reflns_used    3506
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.287
_cell_measurement_theta_min      2.608
_cell_volume                     4145(2)
_computing_cell_refinement       'Saint+ ver. V8.37A (Bruker AXS)'
_computing_data_collection       'APEX2 ver. 2014.9 (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. V8.37A (Bruker AXS)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CMOS area detector (Photon 100)'
_diffrn_detector_area_resol_mean 10.24
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.989
_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
_diffrn_reflns_av_R_equivalents  0.1385
_diffrn_reflns_av_unetI/netI     0.1768
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            37771
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.020
_diffrn_reflns_theta_min         2.228
_diffrn_source                   'microfocus sealed tube (Incoatec ImS)'
_exptl_absorpt_coefficient_mu    0.067
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6131
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SadAbs 2016/2 (Bruker AXS)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.165
_exptl_crystal_description       block
_exptl_crystal_F_000             1568
_exptl_crystal_size_max          0.383
_exptl_crystal_size_mid          0.271
_exptl_crystal_size_min          0.156
_refine_diff_density_max         0.390
_refine_diff_density_min         -0.334
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.980
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1009
_refine_ls_number_reflns         16157
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.980
_refine_ls_R_factor_all          0.1821
_refine_ls_R_factor_gt           0.0735
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0806P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1467
_refine_ls_wR_factor_ref         0.1909
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7818
_reflns_number_total             16157
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8cc02317d2.cif
_cod_data_source_block           TMPIMesBNTer
_cod_depositor_comments
'Adding full bibliography for 7121824--7121826.cif.'
_cod_original_cell_volume        4146(2)
_cod_database_code               7121826
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              16805