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_1574019
_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         'C45 H74 B Li2 N O4 Te'
_chemical_formula_sum            'C45 H74 B Li2 N O4 Te'
_chemical_formula_weight         845.34
_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             2023-07-19
_audit_creation_method           'CIF-fill 1.4l (K.Radacki, 2005-23)'
_audit_update_record
;
2024-10-18 deposited with the CCDC.	2025-02-24 downloaded from the CCDC.
;
_cell_angle_alpha                82.1330(10)
_cell_angle_beta                 86.65
_cell_angle_gamma                88.61
_cell_formula_units_Z            4
_cell_length_a                   10.77840(10)
_cell_length_b                   16.91210(10)
_cell_length_c                   24.81310(10)
_cell_measurement_reflns_used    90181
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      74.5160
_cell_measurement_theta_min      2.6310
_cell_volume                     4472.24(5)
_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 0.994
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_details
;
 List of Runs (angles in degrees, time in seconds):
 --------------------------------------------------------------------------
  1  \w    -92.00 -31.00   0.50    0.10    --  -76.37 112.00-150.00  122
  2  \w    -88.00 -14.00   0.50    0.10    --  -60.36 126.00-150.00  148
  3  \w    -36.00  -9.00   0.50    0.10    --  -14.00 119.00-138.53   54
  4  \w    -73.00 -16.00   0.50    0.10    --  -60.36 102.00 -63.00  114
  5  \w    -93.00 -35.00   0.50    0.10    --  -79.50 106.00-156.12  116
  6  \w    -92.00 -31.00   0.50    0.10    --  -76.37 112.00  60.00  122
  7  \w    -92.00 -31.00   0.50    0.10    --  -76.37 112.00  90.00  122
  8  \w    -92.00 -31.00   0.50    0.10    --  -76.37 112.00   0.00  122
  9  \w    -89.00 -32.00   0.50    0.10    --  -76.37 102.00 -63.00  114
 10  \w    -82.00 -25.00   0.50    0.10    --  -69.85 102.00 -63.00  114
 11  \w     21.00  49.00   0.50    0.10    --   10.00  62.00-101.93   56
 12  \w     34.00  60.00   0.50    0.10    --   22.00  59.00 -49.95   52
 13  \w     34.00  60.00   0.50    0.10    --   22.00  59.00-163.29   52
 14  \w     92.00 127.00   0.50    0.10    --   80.33 134.00-171.22   70
 15  \w     97.00 127.00   0.50    0.10    --   80.33 125.00 -37.57   60
 16  \w     96.00 128.00   0.50    0.10    --   80.33 126.00 154.43   64
 17  \w     48.00 135.00   0.50    0.10    --   84.34  15.00  90.00  174
 18  \w     48.00 135.00   0.50    0.10    --   84.34  15.00 -30.00  174
 19  \w     48.00 135.00   0.50    0.10    --   84.34  15.00-180.00  174
 20  \w     20.00  87.00   0.50    0.10    --   58.75-126.00-150.00  134
 21  \w     31.00  93.00   0.50    0.10    --   76.32-112.00-120.00  124
 22  \w     32.00  89.00   0.50    0.10    --   76.32-102.00-165.00  114
 23  \w     27.00  84.00   0.50    0.10    --   71.46-102.00-165.00  114
 24  \w     14.00  71.00   0.50    0.10    --   58.75-102.00-165.00  114
 25  \w     40.00  93.00   0.50    0.10    --   84.34-102.00-165.00  106
 26  \w     42.00  92.00   0.50    0.10    --   84.34 -95.00 -60.00  100
 27  \w     31.00  93.00   0.50    0.10    --   76.32-112.00 -30.00  124
 28  \w     42.00  92.00   0.50    0.10    --   84.34 -95.00-150.00  100
 29  \w     42.00  92.00   0.50    0.10    --   84.34 -95.00   0.00  100
 30  \w     31.00  93.00   0.50    0.10    --   76.32-112.00  30.00  124
 31  \w     31.00  93.00   0.50    0.10    --   76.32-112.00 150.00  124
 32  \w     42.00  92.00   0.50    0.10    --   84.34 -95.00 120.00  100
 33  \w     42.00  92.00   0.50    0.10    --   84.34 -95.00  30.00  100
 34  \w     42.00  92.00   0.50    0.10    --   84.34 -95.00 150.00  100
 35  \w     42.00  92.00   0.50    0.10    --   84.34 -95.00 -30.00  100
 36  \w     42.00  92.00   0.50    0.10    --   84.34 -95.00 -90.00  100
 37  \w     42.00  92.00   0.50    0.10    --   84.34 -95.00-180.00  100
 38  \w     42.00  92.00   0.50    0.10    --   84.34 -95.00-120.00  100
 39  \w     42.00  92.00   0.50    0.10    --   84.34 -95.00  90.00  100
 40  \w    -78.00 -43.00   0.50    0.10    --  -30.00 -52.00  88.64   70
 41  \w    -94.00 -59.00   0.50    0.10    --  -46.00 -52.00 147.46   70
 42  \w    -86.00 -51.00   0.50    0.10    --  -38.00 -52.00  47.08   70
 43  \w    -94.00 -59.00   0.50    0.10    --  -46.00 -51.00  13.39   70
 44  \w    -94.00 -59.00   0.50    0.10    --  -46.00 -51.00 -22.74   70
 45  \w    -86.00 -51.00   0.50    0.10    --  -38.00 -51.00 -72.68   70
 46  \w    -96.00 -58.00   0.50    0.10    --  -46.00 -43.00-152.94   76
 47  \w   -124.00 -92.00   0.50    0.10    --  -79.50 -63.00 -36.94   64
 48  \w   -120.00 -86.00   0.50    0.10    --  -74.00 -60.00-107.09   68
 49  \w   -120.00 -86.00   0.50    0.10    --  -74.00 -59.00  29.23   68
 50  \w   -120.00 -86.00   0.50    0.10    --  -74.00 -59.00 143.72   68
 51  \w   -120.00 -86.00   0.50    0.10    --  -74.00 -59.00  97.20   68
 52  \w   -120.00 -86.00   0.50    0.10    --  -74.00 -59.00  75.59   68
 53  \w   -121.00 -86.00   0.50    0.10    --  -74.00 -57.00 -13.83   70
 54  \w   -121.00 -86.00   0.50    0.10    --  -74.00 -58.00 -49.86   70
 55  \w   -120.00 -86.00   0.50    0.10    --  -74.00 -59.00-164.03   68
 56  \w   -121.00 -86.00   0.50    0.10    --  -74.00 -56.00-153.30   70
 57  \w   -121.00 -91.00   0.50    0.10    --  -74.00 -58.00-122.23   60
 58  \w   -121.00 -86.00   0.50    0.10    --  -74.00 -55.00-138.05   70
 59  \w   -121.00 -86.00   0.50    0.10    --  -74.00 -55.00   0.85   70
 60  \w   -121.00 -86.00   0.50    0.10    --  -74.00 -56.00  42.03   70
 61  \w   -121.00 -86.00   0.50    0.10    --  -74.00 -55.00 103.31   70
 62  \w   -121.00 -86.00   0.50    0.10    --  -74.00 -55.00 165.85   70
 63  \w   -121.00 -86.00   0.50    0.10    --  -74.00 -56.00 129.09   70
 64  \w   -128.00 -93.00   0.50    0.10    --  -79.50 -50.00 149.95   70
 65  \w   -122.00 -87.00   0.50    0.10    --  -74.00 -51.00 111.16   70
 66  \w   -122.00 -87.00   0.50    0.10    --  -74.00 -54.00  81.00   70
 67  \w   -129.00 -93.00   0.50    0.10    --  -79.50 -48.00  53.74   72
 68  \w   -129.00 -93.00   0.50    0.10    --  -79.50 -48.00 -34.92   72
 69  \w   -102.00 -67.00   0.50    0.10    --  -54.00 -51.00 -92.23   70
 70  \w   -128.00 -90.00   0.50    0.10    --  -78.00 -43.00-119.85   76
 71  \w   -124.00 -86.00   0.50    0.10    --  -74.00 -43.00-161.59   76
 72  \w   -128.00 -90.00   0.50    0.10    --  -78.00 -42.00-144.81   76
 73  \w   -115.00 -80.00   0.50    0.10    --  -66.00 -49.00-105.05   70
 74  \w   -128.00 -93.00   0.50    0.10    --  -79.50 -49.00 -75.64   70
 75  \w   -124.00 -86.00   0.50    0.10    --  -74.00 -42.00 -61.01   76
 76  \w   -130.00 -91.00   0.50    0.10    --  -79.50 -41.00  -1.43   78
 77  \w   -130.00 -92.00   0.50    0.10    --  -79.50 -42.00  35.77   76
 78  \w   -124.00 -86.00   0.50    0.10    --  -74.00 -43.00 160.90   76
 79  \w   -126.00 -93.00   0.50    0.10    --  -79.50-121.00 143.21   66
 80  \w   -126.00 -92.00   0.50    0.10    --  -79.50-123.00  28.30   68
 81  \w   -126.00 -92.00   0.50    0.10    --  -79.50-123.00 -30.00   68
 82  \w   -126.00 -92.00   0.50    0.10    --  -79.50-123.00-123.24   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      0.0893032000
_diffrn_orient_matrix_UB_12      0.0666974000
_diffrn_orient_matrix_UB_13      -0.0249177000
_diffrn_orient_matrix_UB_21      0.0057739000
_diffrn_orient_matrix_UB_22      -0.0339363000
_diffrn_orient_matrix_UB_23      -0.0546467000
_diffrn_orient_matrix_UB_31      -0.1117863000
_diffrn_orient_matrix_UB_32      0.0534633000
_diffrn_orient_matrix_UB_33      -0.0182587000
_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  0.0451
_diffrn_reflns_av_unetI/netI     0.0243
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            135250
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.748
_diffrn_reflns_theta_min         2.638
_diffrn_source                   'rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet-R X-ray Source'
_exptl_absorpt_coefficient_mu    5.549
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.66837
_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            yellow
_exptl_crystal_density_diffrn    1.255
_exptl_crystal_description       block
_exptl_crystal_F_000             1784
_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          0.250
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.795
_refine_diff_density_min         -0.879
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1225
_refine_ls_number_reflns         17771
_refine_ls_number_restraints     1500
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0285
_refine_ls_R_factor_gt           0.0258
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0380P)^2^+2.0699P] where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0693
_refine_ls_wR_factor_ref         0.0711
_reflns_Friedel_coverage         0.000
_reflns_number_gt                16402
_reflns_number_total             17771
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc00154d2.cif
_cod_data_source_block           Li2(1-Te)
_cod_depositor_comments
'Adding full bibliography for 1574010--1574019.cif.'
_cod_original_cell_volume        4472.26(5)
_cod_database_code               1574019
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.338
_shelx_estimated_absorpt_t_max   0.769
_shelx_res_checksum              17650