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_1574015
_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, C6 H4 F2, 0.966(F6 P)'
_chemical_formula_sum            'C64 H88 B2 F7.79 N2 P0.96 Te2'
_chemical_formula_weight         1340.06
_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             2023-08-23
_audit_creation_method           'CIF-fill 1.4m (K.Radacki, 2005-23)'
_audit_update_record
;
2024-10-18 deposited with the CCDC.	2025-02-24 downloaded from the CCDC.
;
_cell_angle_alpha                106.6370(10)
_cell_angle_beta                 94.0290(10)
_cell_angle_gamma                96.3900(10)
_cell_formula_units_Z            2
_cell_length_a                   12.79920(10)
_cell_length_b                   16.27830(10)
_cell_length_c                   17.37610(10)
_cell_measurement_reflns_used    59726
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      74.4700
_cell_measurement_theta_min      2.8300
_cell_volume                     3427.31(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 2014/5 (Sheldrick, 2014)'
_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 0.974
_diffrn_measurement_details
;
 List of Runs (angles in degrees, time in seconds):
 --------------------------------------------------------------------------
  1  \w     30.00  56.00   0.50    0.10    --   18.00  60.00-145.88   52
  2  \w     25.00  54.00   0.50    0.10    --   14.00  61.00  27.35   58
  3  \w     34.00  60.00   0.50    0.10    --   22.00  59.00  64.81   52
  4  \w     34.00  60.00   0.50    0.10    --   22.00  59.00-111.08   52
  5  \w     34.00  60.00   0.50    0.10    --   22.00  59.00 124.41   52
  6  \w     34.00  60.00   0.50    0.10    --   22.00  59.00 163.05   52
  7  \w    -88.00 -14.00   0.50    0.10    --  -60.16 126.00  90.00  148
  8  \w    -97.00 -22.00   0.50    0.10    --  -69.54 126.00  30.00  150
  9  \w    -43.00  -8.00   0.50    0.10    --  -22.00 117.00  36.52   70
 10  \w    -92.00 -31.00   0.50    0.10    --  -76.37 112.00 150.00  122
 11  \w    -97.00 -33.00   0.50    0.10    --  -79.50 116.00 -84.21  128
 12  \w    -92.00 -31.00   0.50    0.10    --  -76.37 112.00-120.00  122
 13  \w    -97.00 -33.00   0.50    0.10    --  -79.50 115.00-144.13  128
 14  \w    -92.00 -31.00   0.50    0.10    --  -76.37 112.00-180.00  122
 15  \w    -92.00 -31.00   0.50    0.10    --  -76.37 112.00 -60.00  122
 16  \w    -92.00 -31.00   0.50    0.10    --  -76.37 112.00  30.00  122
 17  \w    -92.00 -31.00   0.50    0.10    --  -76.37 112.00  90.00  122
 18  \w   -125.00 -94.00   0.50    0.10    --  -79.50-119.00  92.81   62
 19  \w   -126.00 -92.00   0.50    0.10    --  -79.50-123.00 177.95   68
 20  \w   -126.00 -93.00   0.50    0.10    --  -79.50-120.00  53.31   66
 21  \w   -126.00 -92.00   0.50    0.10    --  -79.50-123.00-121.31   68
 22  \w   -124.00 -94.00   0.50    0.10    --  -79.50 -64.00   4.92   60
 23  \w   -120.00 -86.00   0.50    0.10    --  -74.00 -60.00  89.89   68
 24  \w   -120.00 -86.00   0.50    0.10    --  -74.00 -60.00 156.65   68
 25  \w   -117.00 -85.00   0.50    0.10    --  -70.00 -58.00 -54.81   64
 26  \w   -120.00 -86.00   0.50    0.10    --  -74.00 -59.00 -16.79   68
 27  \w   -121.00 -86.00   0.50    0.10    --  -74.00 -58.00 -66.59   70
 28  \w   -120.00 -86.00   0.50    0.10    --  -74.00 -59.00-143.70   68
 29  \w   -121.00 -86.00   0.50    0.10    --  -74.00 -58.00 -99.11   70
 30  \w   -121.00 -86.00   0.50    0.10    --  -74.00 -58.00 -41.98   70
 31  \w   -121.00 -86.00   0.50    0.10    --  -74.00 -57.00-163.08   70
 32  \w   -121.00 -86.00   0.50    0.10    --  -74.00 -57.00  30.69   70
 33  \w   -121.00 -86.00   0.50    0.10    --  -74.00 -56.00  60.69   70
 34  \w   -121.00 -86.00   0.50    0.10    --  -74.00 -57.00 123.46   70
 35  \w   -121.00 -86.00   0.50    0.10    --  -74.00 -58.00 179.83   70
 36  \w   -121.00 -86.00   0.50    0.10    --  -74.00 -57.00 136.28   70
 37  \w   -110.00 -75.00   0.50    0.10    --  -62.00 -51.00 138.46   70
 38  \w   -121.00 -86.00   0.50    0.10    --  -74.00 -56.00 107.15   70
 39  \w   -107.00 -72.00   0.50    0.10    --  -58.00 -50.00  84.38   70
 40  \w   -102.00 -67.00   0.50    0.10    --  -54.00 -51.00  56.20   70
 41  \w   -128.00 -93.00   0.50    0.10    --  -79.50 -49.00 167.15   70
 42  \w   -125.00 -90.00   0.50    0.10    --  -78.00 -56.00  14.43   70
 43  \w   -115.00 -80.00   0.50    0.10    --  -66.00 -48.00  29.59   70
 44  \w   -115.00 -80.00   0.50    0.10    --  -66.00 -48.00 -15.91   70
 45  \w   -119.00 -84.00   0.50    0.10    --  -70.00 -48.00 -40.60   70
 46  \w   -107.00 -72.00   0.50    0.10    --  -58.00 -48.00-102.09   70
 47  \w   -122.00 -87.00   0.50    0.10    --  -74.00 -52.00-120.86   70
 48  \w   -128.00 -93.00   0.50    0.10    --  -79.50 -49.00-121.08   70
 49  \w   -120.00 -83.00   0.50    0.10    --  -70.00 -44.00-112.62   74
 50  \w   -111.00 -76.00   0.50    0.10    --  -62.00 -47.00-147.64   70
 51  \w   -129.00 -92.00   0.50    0.10    --  -79.50 -44.00 -88.71   74
 52  \w    -92.00 -55.00   0.50    0.10    --  -42.00 -45.00 -90.11   74
 53  \w    -92.00 -55.00   0.50    0.10    --  -42.00 -45.00 -37.67   74
 54  \w   -130.00 -56.00   0.50    0.10    --  -79.50 -16.00 -82.66  148
 55  \w   -130.00 -91.00   0.50    0.10    --  -79.50 -41.00  64.78   78
 56  \w   -130.00 -91.00   0.50    0.10    --  -79.50 -41.00  86.31   78
 57  \w   -104.00 -67.00   0.50    0.10    --  -54.00 -44.00 173.91   74
 58  \w     31.00  93.00   0.50    0.10    --   76.32-112.00  60.00  124
 59  \w     42.00  92.00   0.50    0.10    --   84.34 -95.00 120.00  100
 60  \w     34.00  84.00   0.50    0.10    --   76.32 -95.00  60.00  100
 61  \w     42.00  92.00   0.50    0.10    --   84.34 -95.00  90.00  100
 62  \w     34.00  84.00   0.50    0.10    --   76.32 -95.00   0.00  100
 63  \w     42.00  92.00   0.50    0.10    --   84.34 -95.00  30.00  100
 64  \w     34.00  84.00   0.50    0.10    --   76.32 -95.00 120.00  100
 65  \w     42.00  92.00   0.50    0.10    --   84.34 -95.00 150.00  100
 66  \w     42.00  92.00   0.50    0.10    --   84.34 -95.00  60.00  100
 67  \w     42.00  92.00   0.50    0.10    --   84.34 -95.00 -60.00  100
 68  \w     42.00  92.00   0.50    0.10    --   84.34 -95.00 -90.00  100
 69  \w     42.00  92.00   0.50    0.10    --   84.34 -95.00-150.00  100
 70  \w     39.00  93.00   0.50    0.10    --   84.34-112.00-180.00  108
 71  \w     42.00  92.00   0.50    0.10    --   84.34 -95.00-180.00  100
 72  \w     42.00  92.00   0.50    0.10    --   84.34 -95.00-120.00  100
 73  \w     42.00  92.00   0.50    0.10    --   84.34 -95.00 -30.00  100
 74  \w     42.00  92.00   0.50    0.10    --   84.34 -95.00   0.00  100
 75  \w     48.00 135.00   0.50    0.10    --   84.34  15.00  90.00  174
 76  \w     88.00 132.00   0.50    0.10    --   80.33  28.00-136.91   88
 77  \w     48.00 135.00   0.50    0.10    --   84.34  15.00-180.00  174
 78  \w     48.00 135.00   0.50    0.10    --   84.34  15.00-120.00  174
 79  \w     48.00 135.00   0.50    0.10    --   84.34  15.00 -60.00  174
 80  \w     48.00 135.00   0.50    0.10    --   84.34  15.00 120.00  174
;
_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      0.0160577000
_diffrn_orient_matrix_UB_12      0.0935861000
_diffrn_orient_matrix_UB_13      -0.0046498000
_diffrn_orient_matrix_UB_21      -0.0926561000
_diffrn_orient_matrix_UB_22      -0.0230965000
_diffrn_orient_matrix_UB_23      -0.0673833000
_diffrn_orient_matrix_UB_31      -0.0774265000
_diffrn_orient_matrix_UB_32      0.0254787000
_diffrn_orient_matrix_UB_33      0.0639906000
_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  0.0315
_diffrn_reflns_av_unetI/netI     0.0187
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            102629
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.829
_diffrn_reflns_theta_min         2.669
_diffrn_source                   'rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet-R X-ray Source'
_exptl_absorpt_coefficient_mu    7.403
_exptl_absorpt_correction_T_max  0.977
_exptl_absorpt_correction_T_min  0.472
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
 CrysAlisPro 1.171.41.112a (Rigaku Oxford Diffraction, 2021) 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            orange
_exptl_crystal_density_diffrn    1.299
_exptl_crystal_description       plate
_exptl_crystal_F_000             1369
_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          0.114
_exptl_crystal_size_min          0.035
_refine_diff_density_max         0.874
_refine_diff_density_min         -0.965
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.125
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     923
_refine_ls_number_reflns         13696
_refine_ls_number_restraints     1354
_refine_ls_restrained_S_all      1.188
_refine_ls_R_factor_all          0.0349
_refine_ls_R_factor_gt           0.0323
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0471P)^2^+3.3003P] where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0871
_refine_ls_wR_factor_ref         0.0884
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12611
_reflns_number_total             13696
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc00154d2.cif
_cod_data_source_block           1-TePF6
_cod_depositor_comments
'Adding full bibliography for 1574010--1574019.cif.'
_cod_original_cell_volume        3427.31(4)
_cod_database_code               1574015
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              84259
_shelx_fab_checksum              95997