Stepwise BN bond cleavage by isocyanides: access to the 3-azaborole structural motif
Xiang, Libo; Kwan, Ka Ho; Jing, Yi; Wang, Junyi; Matler, Alexander; Chen, Xuenian; Lin, Zhenyang; Ye, Qing; Chemical Science  (2026) –; doi:10.1039/D6SC01836J

data_1577035
_publ_section_title
;
 Stepwise B[triple bond, length as m-dash]N bond cleavage by isocyanides:
 access to the 3-azaborole structural motif.
;
_journal_issue                   20
_journal_name_full               'Chemical science'
_journal_page_first              10053
_journal_page_last               10060
_journal_paper_doi               10.1039/d6sc01836j
_journal_volume                  17
_journal_year                    2026
_chemical_formula_moiety         'C48 H78 B11 Mg N7 O Si2'
_chemical_formula_sum            'C48 H78 B11 Mg N7 O Si2'
_chemical_formula_weight         968.57
_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   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             2024-09-18
_audit_creation_method           'CIF-fill 1.5e (K.Radacki, 2005-23)'
_audit_update_record
;
2025-11-20 deposited with the CCDC.	2026-03-26 downloaded from the CCDC.
;
_cell_angle_alpha                89.441(2)
_cell_angle_beta                 78.944(2)
_cell_angle_gamma                71.061(2)
_cell_formula_units_Z            2
_cell_length_a                   10.6536(2)
_cell_length_b                   12.6438(3)
_cell_length_c                   22.2211(6)
_cell_measurement_reflns_used    31207
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      71.9370
_cell_measurement_theta_min      3.6940
_cell_volume                     2774.20(12)
_computing_cell_refinement       'CrysAlisPro 1.171.43.89a (Rigaku OD, 2023)'
_computing_data_collection
;
 CrysAlisPro system (CCD 43.128a 64-bit (release 20-06-2024))
;
_computing_data_reduction        'CrysAlisPro 1.171.43.89a (Rigaku OD, 2023)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)''
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 HPA
_diffrn_detector_area_resol_mean 10.0
_diffrn_detector_type            'HyPix Arc150'
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_details
;
 List of Runs (angles in degrees, time in seconds):
 --------------------------------------------------------------------------
  1  \w     29.00  56.00   0.50    0.12    --   14.00  60.00 154.55   54
  2  \w     29.00  56.00   0.50    0.12    --   14.00  60.00  67.70   54
  3  \w     29.00  56.00   0.50    0.12    --   14.00  60.00  -2.28   54
  4  \w     55.00  83.00   0.50    0.12    --   38.00  52.00  25.18   56
  5  \w     34.00  60.00   0.50    0.12    --   18.00  56.00 104.31   52
  6  \w     59.00  87.00   0.50    0.12    --   42.00  51.00   3.04   56
  7  \w     34.00  60.00   0.50    0.12    --   18.00  57.00 -58.40   52
  8  \w     55.00  84.00   0.50    0.12    --   38.00  50.00 118.82   58
  9  \w     25.00  53.00   0.50    0.12    --   10.00  61.00 -85.91   56
 10  \w     55.00  83.00   0.50    0.12    --   38.00  51.00-133.53   56
 11  \w     33.00  60.00   0.50    0.12    --   18.00  58.00-157.30   54
 12  \w    -28.00  -1.00   0.50    0.12    --  -18.00 106.00 -92.35   54
 13  \w    -46.00 -15.00   0.50    0.12    --  -22.00 127.00  41.07   62
 14  \w    -84.00 -17.00   0.50    0.12    --  -60.27 126.00   0.00  134
 15  \w    -99.00 -35.00   0.50    0.12    --  -78.50 122.00 -14.17  128
 16  \w    -94.00 -26.00   0.50    0.12    --  -69.75 126.00 -60.00  136
 17  \w    -99.00 -35.00   0.50    0.12    --  -78.50 121.00 -91.17  128
 18  \w    -99.00 -35.00   0.50    0.12    --  -78.50 121.00-144.86  128
 19  \w   -105.00 -35.00   0.50    0.12    --  -78.50 135.00-126.95  140
 20  \w    -97.00 -36.00   0.50    0.12    --  -78.50 118.00-177.11  122
 21  \w    -95.00 -36.00   0.50    0.12    --  -78.50 114.00-114.87  118
 22  \w    -96.00 -36.00   0.50    0.12    --  -78.50 116.00  27.54  120
 23  \w    -89.00 -33.00   0.50    0.12    --  -75.18 112.00   0.00  112
 24  \w    -96.00 -36.00   0.50    0.12    --  -78.50 116.00  54.55  120
 25  \w    -97.00 -36.00   0.50    0.12    --  -78.50 118.00 125.90  122
 26  \w    -97.00 -36.00   0.50    0.12    --  -78.50 118.00 151.15  122
 27  \w    -89.00 -33.00   0.50    0.12    --  -75.18 112.00 120.00  112
 28  \w   -122.00 -58.00   0.50    0.12    --  -75.18 -15.00   0.00  128
 29  \w   -114.00 -86.00   0.50    0.12    --  -70.00 -55.00-129.92   56
 30  \w   -120.00 -92.00   0.50    0.12    --  -78.50 -63.00   6.62   56
 31  \w   -103.00 -75.00   0.50    0.12    --  -58.00 -50.00  25.38   56
 32  \w   -124.00 -95.00   0.50    0.12    --  -78.50 -51.00  77.67   58
 33  \w   -103.00 -75.00   0.50    0.12    --  -58.00 -51.00 179.45   56
 34  \w    -99.00 -71.00   0.50    0.12    --  -54.00 -51.00 142.15   56
 35  \w   -124.00 -96.00   0.50    0.12    --  -78.50 -49.00 154.48   56
 36  \w   -124.00 -95.00   0.50    0.12    --  -78.50 -51.00  52.73   58
 37  \w   -125.00 -94.00   0.50    0.12    --  -78.50 -42.00 119.14   62
 38  \w   -124.00 -96.00   0.50    0.12    --  -78.50 -49.00  28.57   56
 39  \w   -126.00 -93.00   0.50    0.12    --  -78.50 -40.00  87.26   66
 40  \w   -126.00 -93.00   0.50    0.12    --  -78.50 -40.00   8.94   66
 41  \w   -100.00 -71.00   0.50    0.12    --  -54.00 -49.00 -79.69   58
 42  \w   -117.00 -86.00   0.50    0.12    --  -70.00 -44.00 -97.00   62
 43  \w   -124.00 -96.00   0.50    0.12    --  -78.50 -49.00-111.92   56
 44  \w   -122.00 -43.00   0.50    0.12    --  -75.18 -15.00 -90.00  158
 45  \w   -122.00 -43.00   0.50    0.12    --  -75.18 -15.00 150.00  158
 46  \w    -95.00 -66.00   0.50    0.12    --  -50.00 -52.00  49.40   58
 47  \w    -84.00 -55.00   0.50    0.12    --  -38.00 -47.00 -68.15   58
 48  \w    -87.00 -59.00   0.50    0.12    --  -42.00 -51.00-130.82   56
 49  \w     38.00 106.00   0.50    0.12    --   58.63  15.00-180.00  136
 50  \w     20.00  83.00   0.50    0.12    --   58.63-126.00-120.00  126
 51  \w     28.00  95.00   0.50    0.12    --   71.40-126.00 -60.00  134
 52  \w     38.00  97.00   0.50    0.12    --   80.80-116.00  12.82  118
 53  \w     39.00  97.00   0.50    0.12    --   80.80-114.00 150.23  116
 54  \w     44.00 124.00   0.50    0.12    --   76.88  15.00 -30.00  160
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB Synergy-R'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
;
 CrysAlisPro convention (1999,Acta A55,543-557)
;
_diffrn_orient_matrix_UB_11      -0.1053691000
_diffrn_orient_matrix_UB_12      0.1094822000
_diffrn_orient_matrix_UB_13      -0.0132572000
_diffrn_orient_matrix_UB_21      -0.0139407000
_diffrn_orient_matrix_UB_22      0.0476642000
_diffrn_orient_matrix_UB_23      0.0653988000
_diffrn_orient_matrix_UB_31      0.1142074000
_diffrn_orient_matrix_UB_32      0.0488751000
_diffrn_orient_matrix_UB_33      -0.0235212000
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_xray_symbol    K-L~2,3~
_diffrn_reflns_av_R_equivalents  0.0304
_diffrn_reflns_av_unetI/netI     0.0255
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.954
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            53247
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.954
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.208
_diffrn_reflns_theta_min         3.702
_diffrn_source                   'rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet-R X-ray Source'
_exptl_absorpt_coefficient_mu    1.001
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.813
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
 CrysAlisPro 1.171.43.89a (Rigaku Oxford Diffraction, 2023) Numerical 
 absorption correction based on gaussian integration over a multifaceted 
 crystal model Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dark violet'
_exptl_crystal_density_diffrn    1.160
_exptl_crystal_description       plate
_exptl_crystal_F_000             1036
_exptl_crystal_preparation
;
 For data collection the crystal was immersed in a film of perfluoropolyether 
 oil, mounted on a polyimide loop and transferred to stream of cold nitrogen 
 (Oxford Cryostream 800).
;
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.319
_refine_diff_density_min         -0.312
_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     649
_refine_ls_number_reflns         10617
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0488
_refine_ls_R_factor_gt           0.0409
_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^)+(0.0562P)^2^+1.3536P] where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1102
_refine_ls_wR_factor_ref         0.1148
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9022
_reflns_number_total             10617
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d6sc01836j2.cif
_cod_data_source_block           4b
_cod_depositor_comments
'Adding full bibliography for 1577031--1577035.cif.'
_cod_database_code               1577035
_shelx_shelxl_version_number     2019/1
_shelx_estimated_absorpt_t_min   0.848
_shelx_estimated_absorpt_t_max   0.952
_shelx_res_checksum              4991