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_1575026
_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_moiety         'C18 H11 B Br F5 N2 O3 S'
_chemical_formula_sum            'C18 H11 B Br F5 N2 O3 S'
_chemical_formula_weight         521.07
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2025-02-22 deposited with the CCDC.	2025-03-03 downloaded from the CCDC.
;
_cell_angle_alpha                92.793(9)
_cell_angle_beta                 100.437(8)
_cell_angle_gamma                107.826(9)
_cell_formula_units_Z            2
_cell_length_a                   7.948(2)
_cell_length_b                   8.047(2)
_cell_length_c                   16.160(4)
_cell_measurement_reflns_used    624
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      19.4
_cell_measurement_theta_min      2.6
_cell_volume                     961.6(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      100(2)
_diffrn_detector                 'Photon III detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0909
_diffrn_reflns_av_unetI/netI     0.1994
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            10427
_diffrn_reflns_point_group_measured_fraction_full 0.903
_diffrn_reflns_point_group_measured_fraction_max 0.901
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         2.579
_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    2.318
_exptl_absorpt_correction_T_max  0.6478
_exptl_absorpt_correction_T_min  0.5430
_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    1.800
_exptl_crystal_description       plate
_exptl_crystal_F_000             516
_exptl_crystal_size_max          0.422
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.130
_refine_diff_density_max         0.884
_refine_diff_density_min         -0.821
_refine_diff_density_rms         0.135
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.01(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     576
_refine_ls_number_reflns         6810
_refine_ls_number_restraints     79
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.1492
_refine_ls_R_factor_gt           0.0872
_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^)+(0.0400P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1628
_refine_ls_wR_factor_ref         0.2037
_reflns_Friedel_coverage         0.803
_reflns_Friedel_fraction_full    0.807
_reflns_Friedel_fraction_max     0.803
_reflns_number_gt                3870
_reflns_number_total             6810
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc00723b2.cif
_cod_data_source_block           2jd
_cod_original_cell_volume        961.6(5)
_cod_database_code               1575026
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.441
_shelx_estimated_absorpt_t_max   0.753
_shelx_res_checksum              68921