Catalytic insertion of nitrenes into B–H bonds
Ankudinov, Nikita M.; Alexeev, Nikita V.; Podyacheva, Evgeniya S.; Chusov, Denis A.; Lyssenko, Konstantin A.; Perekalin, Dmitry S.; Chemical Science 16 (2025) 6298–6306; doi:10.1039/D5SC00723B

data_1575028
_publ_section_title
;
 Catalytic insertion of nitrenes into B--H bonds
;
_journal_issue                   15
_journal_name_full               'Chemical Science'
_journal_page_first              6298
_journal_page_last               6306
_journal_paper_doi               10.1039/D5SC00723B
_journal_volume                  16
_journal_year                    2025
_chemical_formula_sum            'C18.86 H18.72 B Cl1.72 N2 O2 S'
_chemical_formula_weight         409.09
_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   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2025-01-12 deposited with the CCDC.	2025-03-03 downloaded from the CCDC.
;
_cell_angle_alpha                78.015(2)
_cell_angle_beta                 77.183(2)
_cell_angle_gamma                81.734(2)
_cell_formula_units_Z            8
_cell_length_a                   15.0095(9)
_cell_length_b                   15.3676(9)
_cell_length_c                   17.4816(10)
_cell_measurement_reflns_used    3815
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      30.5
_cell_measurement_theta_min      2.42
_cell_volume                     3825.9(4)
_computing_cell_refinement       'SAINT (Bruker, 2019)'
_computing_data_collection       'APEX3 (Bruker, 2019)'
_computing_data_reduction        'SAINT (Bruker, 2019)'
_computing_molecular_graphics    'Mercury (Macrae <i>et al.</i>, 2020)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      110(2)
_diffrn_detector                 'Photon III detector'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Quest with Photon III detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0715
_diffrn_reflns_av_unetI/netI     0.0953
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            49298
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.000
_diffrn_reflns_theta_min         1.362
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.425
_exptl_absorpt_correction_T_max  0.9732
_exptl_absorpt_correction_T_min  0.8641
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.420
_exptl_crystal_description       block
_exptl_crystal_F_000             1696.1
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.140
_refine_diff_density_max         0.707
_refine_diff_density_min         -0.428
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.988
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1058
_refine_ls_number_reflns         18367
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      0.992
_refine_ls_R_factor_all          0.1142
_refine_ls_R_factor_gt           0.0643
_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^)+(0.0957P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1695
_refine_ls_wR_factor_ref         0.2074
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10144
_reflns_number_total             18367
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc00723b2.cif
_cod_data_source_block           1
_cod_database_code               1575028
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.854
_shelx_estimated_absorpt_t_max   0.938
_shelx_res_checksum              24703