Harnessing transient CAAC-stabilized mesitylborylenes for chalcogen activation.
Michel, Maximilian; Endres, Lukas; Fantuzzi, Felipe; Krummenacher, Ivo; Braunschweig, Holger; Chemical science 16 (2025) 5632–5639; doi:10.1039/d5sc00154d

data_1574014
_publ_section_title
;
 Harnessing transient CAAC-stabilized mesitylborylenes for chalcogen
 activation.
;
_journal_issue                   13
_journal_name_full               'Chemical science'
_journal_page_first              5632
_journal_page_last               5639
_journal_paper_doi               10.1039/d5sc00154d
_journal_volume                  16
_journal_year                    2025
_chemical_formula_moiety         'C58 H84 B2 N2 Te2'
_chemical_formula_sum            'C58 H84 B2 N2 Te2'
_chemical_formula_weight         1086.09
_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   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             2023-10-24
_audit_creation_method           'CIF-fill 1.4o (K.Radacki, 2005-23)'
_audit_update_record
;
2024-10-18 deposited with the CCDC.	2025-02-24 downloaded from the CCDC.
;
_cell_angle_alpha                69.7800(10)
_cell_angle_beta                 80.9350(10)
_cell_angle_gamma                81.8990(10)
_cell_formula_units_Z            1
_cell_length_a                   10.15650(10)
_cell_length_b                   10.34690(10)
_cell_length_c                   14.22450(10)
_cell_measurement_reflns_used    27417
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      74.7170
_cell_measurement_theta_min      3.2960
_cell_volume                     1379.14(2)
_computing_cell_refinement       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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 0.993
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_details
;
 List of Runs (angles in degrees, time in seconds):
 --------------------------------------------------------------------------
  1  \w     30.00  56.00   0.50    0.05    --   18.00  60.00 -37.91   52
  2  \w     21.00  54.00   0.50    0.05    --   10.00  61.00 160.92   66
  3  \w     30.00  60.00   0.50    0.05    --   18.00  59.00  88.07   60
  4  \w     34.00  60.00   0.50    0.05    --   22.00  59.00   3.22   52
  5  \w     30.00  60.00   0.50    0.05    --   18.00  57.00  47.18   60
  6  \w     30.00  60.00   0.50    0.05    --   18.00  59.00 -73.81   60
  7  \w     34.00  60.00   0.50    0.05    --   22.00  59.00-105.03   52
  8  \w     34.00  60.00   0.50    0.05    --   22.00  57.00-163.44   52
  9  \w     30.00  60.00   0.50    0.05    --   18.00  59.00-131.77   60
 10  \w     48.00 135.00   0.50    0.05    --   84.34  15.00 -90.00  174
 11  \w     48.00 135.00   0.50    0.05    --   84.34  15.00  30.00  174
 12  \w     48.00 135.00   0.50    0.05    --   84.34  15.00  90.00  174
 13  \w     48.00 135.00   0.50    0.05    --   84.34  15.00 150.00  174
 14  \w     42.00  92.00   0.50    0.05    --   84.34 -95.00   0.00  100
 15  \w     42.00  92.00   0.50    0.05    --   84.34 -95.00  60.00  100
 16  \w     42.00  92.00   0.50    0.05    --   84.34 -95.00 -60.00  100
 17  \w     42.00  92.00   0.50    0.05    --   84.34 -95.00-120.00  100
 18  \w     31.00  93.00   0.50    0.05    --   76.32-112.00-180.00  124
 19  \w     42.00  92.00   0.50    0.05    --   84.34 -95.00-180.00  100
 20  \w     31.00  93.00   0.50    0.05    --   76.32-112.00-120.00  124
 21  \w     42.00  92.00   0.50    0.05    --   84.34 -95.00 -90.00  100
 22  \w     42.00  92.00   0.50    0.05    --   84.34 -95.00 120.00  100
 23  \w   -107.00 -33.00   0.50    0.05    --  -79.50 137.00  39.25  148
 24  \w   -106.00 -33.00   0.50    0.05    --  -79.50 136.00 -44.22  146
 25  \w    -92.00 -31.00   0.50    0.05    --  -76.37 112.00 -90.00  122
 26  \w    -92.00 -31.00   0.50    0.05    --  -76.37 112.00-120.00  122
 27  \w    -92.00 -31.00   0.50    0.05    --  -76.37 112.00-150.00  122
 28  \w    -92.00 -31.00   0.50    0.05    --  -76.37 112.00-180.00  122
 29  \w    -98.00 -22.00   0.50    0.05    --  -69.85 126.00-150.00  152
 30  \w    -92.00 -31.00   0.50    0.05    --  -76.37 112.00 -60.00  122
 31  \w    -92.00 -31.00   0.50    0.05    --  -76.37 112.00  30.00  122
 32  \w    -93.00 -35.00   0.50    0.05    --  -79.50 106.00  49.21  116
 33  \w    -92.00 -31.00   0.50    0.05    --  -76.37 112.00  90.00  122
 34  \w    -92.00 -31.00   0.50    0.05    --  -76.37 112.00 150.00  122
 35  \w    -31.00   1.00   0.50    0.05    --  -18.00 103.00  22.35   64
 36  \w    -96.00 -58.00   0.50    0.05    --  -46.00 -43.00  -0.22   76
 37  \w    -82.00 -47.00   0.50    0.05    --  -34.00 -51.00  86.63   70
 38  \w    -86.00 -51.00   0.50    0.05    --  -38.00 -51.00  51.56   70
 39  \w    -87.00 -52.00   0.50    0.05    --  -38.00 -50.00 -33.38   70
 40  \w    -90.00 -55.00   0.50    0.05    --  -42.00 -51.00 -97.75   70
 41  \w   -124.00 -94.00   0.50    0.05    --  -79.50 -64.00 -37.02   60
 42  \w   -120.00 -86.00   0.50    0.05    --  -74.00 -59.00 -32.33   68
 43  \w   -120.00 -86.00   0.50    0.05    --  -74.00 -60.00-104.90   68
 44  \w   -121.00 -86.00   0.50    0.05    --  -74.00 -57.00-120.89   70
 45  \w   -121.00 -86.00   0.50    0.05    --  -74.00 -58.00-155.75   70
 46  \w   -127.00 -91.00   0.50    0.05    --  -79.50 -56.00 -88.88   72
 47  \w   -121.00 -86.00   0.50    0.05    --  -74.00 -56.00  19.62   70
 48  \w   -121.00 -86.00   0.50    0.05    --  -74.00 -57.00  50.63   70
 49  \w   -124.00 -92.00   0.50    0.05    --  -79.50 -63.00  86.31   64
 50  \w   -121.00 -86.00   0.50    0.05    --  -74.00 -55.00 122.34   70
 51  \w   -125.00 -90.00   0.50    0.05    --  -78.00 -58.00 152.80   70
 52  \w   -122.00 -87.00   0.50    0.05    --  -74.00 -54.00 134.81   70
 53  \w   -114.00 -79.00   0.50    0.05    --  -66.00 -52.00  89.56   70
 54  \w   -110.00 -75.00   0.50    0.05    --  -62.00 -51.00 169.17   70
 55  \w   -106.00 -71.00   0.50    0.05    --  -58.00 -52.00 -44.43   70
 56  \w   -118.00 -83.00   0.50    0.05    --  -70.00 -52.00 -74.48   70
 57  \w   -107.00 -72.00   0.50    0.05    --  -58.00 -50.00-109.37   70
 58  \w   -106.00 -71.00   0.50    0.05    --  -58.00 -52.00-151.40   70
 59  \w   -128.00 -93.00   0.50    0.05    --  -79.50 -51.00 -17.67   70
 60  \w   -129.00 -93.00   0.50    0.05    --  -79.50 -48.00 -79.10   72
 61  \w   -128.00 -93.00   0.50    0.05    --  -79.50 -49.00  -4.62   70
 62  \w   -128.00 -93.00   0.50    0.05    --  -79.50 -50.00  37.55   70
 63  \w   -112.00 -75.00   0.50    0.05    --  -62.00 -46.00  40.42   74
 64  \w   -129.00 -90.00   0.50    0.05    --  -78.00 -40.00  64.41   78
 65  \w   -127.00 -40.00   0.50    0.05    --  -76.37 -15.00 150.00  174
 66  \w   -124.00 -86.00   0.50    0.05    --  -74.00 -43.00 147.25   76
 67  \w   -122.00 -87.00   0.50    0.05    --  -74.00 -51.00 109.22   70
 68  \w   -117.00 -78.00   0.50    0.05    --  -66.00 -40.00  -3.83   78
 69  \w   -126.00 -93.00   0.50    0.05    --  -79.50-121.00  -4.21   66
 70  \w   -126.00 -92.00   0.50    0.05    --  -79.50-122.00-149.68   68
;
_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      -0.1269478000
_diffrn_orient_matrix_UB_12      -0.0299596000
_diffrn_orient_matrix_UB_13      0.0761990000
_diffrn_orient_matrix_UB_21      -0.0311897000
_diffrn_orient_matrix_UB_22      0.1557923000
_diffrn_orient_matrix_UB_23      -0.0163098000
_diffrn_orient_matrix_UB_31      -0.0819268000
_diffrn_orient_matrix_UB_32      0.0151147000
_diffrn_orient_matrix_UB_33      -0.0862213000
_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  0.0750
_diffrn_reflns_av_unetI/netI     0.0401
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            35752
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.844
_diffrn_reflns_theta_min         3.334
_diffrn_source                   'rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet-R X-ray Source'
_exptl_absorpt_coefficient_mu    8.607
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.55546
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 CrysAlisPro 1.171.41.112a (Rigaku Oxford Diffraction, 2021) Empirical 
 absorption correction using spherical harmonics, implemented in SCALE3 
 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.308
_exptl_crystal_description       plate
_exptl_crystal_F_000             560
_exptl_crystal_preparation
;
 Crystals were grown at -30 \%C from saturated solution in Hex. 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          0.150
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.040
_refine_diff_density_max         1.921
_refine_diff_density_min         -2.419
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.127
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     300
_refine_ls_number_reflns         5447
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.127
_refine_ls_R_factor_all          0.0345
_refine_ls_R_factor_gt           0.0334
_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^)+(0.0612P)^2^+0.6379P] where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0957
_refine_ls_wR_factor_ref         0.0965
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5212
_reflns_number_total             5447
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc00154d2.cif
_cod_data_source_block           1-Te
_cod_depositor_comments
'Adding full bibliography for 1574010--1574019.cif.'
_cod_database_code               1574014
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.358
_shelx_estimated_absorpt_t_max   0.725
_shelx_res_checksum              12963