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_1574012
_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         'C32 H51 B N P'
_chemical_formula_sum            'C32 H51 B N P'
_chemical_formula_weight         491.51
_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_method           'CIF-fill 1.2y (K.Radacki, 2005-22)'
_audit_update_record
;
2024-10-18 deposited with the CCDC.	2025-02-24 downloaded from the CCDC.
;
_cell_angle_alpha                96.8190(10)
_cell_angle_beta                 105.4270(10)
_cell_angle_gamma                92.3820(10)
_cell_formula_units_Z            2
_cell_length_a                   9.69840(10)
_cell_length_b                   11.0467(2)
_cell_length_c                   14.5864(2)
_cell_measurement_reflns_used    33812
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      74.7940
_cell_measurement_theta_min      3.1630
_cell_volume                     1491.38(4)
_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 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_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 0.979
_diffrn_measurement_details
;
 List of Runs (angles in degrees, time in seconds):
 
   # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
 --------------------------------------------------------------------------
   1  \w     34.00  60.00   0.50    0.20    --   22.00  57.00 115.75   52
   2  \w     30.00  60.00   0.50    0.20    --   18.00  57.00 -29.38   60
   3  \w     34.00  60.00   0.50    0.20    --   22.00  58.00-104.87   52
   4  \w     37.00 101.00   0.50    0.20    --   85.25-124.00-155.92  128
   5  \w     37.00 101.00   0.50    0.20    --   85.25-125.00-127.86  128
   6  \w     34.00  97.00   0.50    0.20    --   82.29-112.00 -90.00  126
   7  \w     34.00  97.00   0.50    0.20    --   82.29-112.00   0.00  126
   8  \w     34.00  97.00   0.50    0.20    --   82.29-112.00 -30.00  126
   9  \w     34.00  97.00   0.50    0.20    --   82.29-112.00  60.00  126
  10  \w     34.00  97.00   0.50    0.20    --   82.29-112.00  90.00  126
  11  \w     37.00  97.00   0.50    0.20    --   85.25-116.00 123.72  120
  12  \w     34.00  97.00   0.50    0.20    --   82.29-112.00 150.00  126
  13  \w     34.00  97.00   0.50    0.20    --   82.29-112.00 -60.00  126
  14  \w     34.00  97.00   0.50    0.20    --   82.29-112.00-180.00  126
  15  \w     34.00  97.00   0.50    0.20    --   82.29-112.00-150.00  126
  16  \w     34.00  97.00   0.50    0.20    --   82.29-112.00-120.00  126
  17  \w     41.00  94.00   0.50    0.20    --   85.25 -99.00 -60.52  106
  18  \w     40.00  90.00   0.50    0.20    --   82.29 -95.00 -30.00  100
  19  \w     16.00  67.00   0.50    0.20    --   58.88 -95.00  30.00  102
  20  \w     34.00  97.00   0.50    0.20    --   82.29-112.00 120.00  126
  21  \w     38.00  95.00   0.50    0.20    --   85.25-110.00  85.38  114
  22  \w     40.00  90.00   0.50    0.20    --   82.29 -95.00 120.00  100
  23  \w     43.00  92.00   0.50    0.20    --   85.25 -94.00  79.95   98
  24  \w     40.00  90.00   0.50    0.20    --   82.29 -95.00  30.00  100
  25  \w     43.00  91.00   0.50    0.20    --   85.25 -93.00   5.42   96
  26  \w     40.00  90.00   0.50    0.20    --   82.29 -95.00-120.00  100
  27  \w     40.00  90.00   0.50    0.20    --   82.29 -95.00 -90.00  100
  28  \w     44.00  91.00   0.50    0.20    --   85.25 -92.00 -45.39   94
  29  \w     45.00  74.00   0.50    0.20    --   85.25 -74.00 -32.03   58
  30  \w     45.00  77.00   0.50    0.20    --   85.25 -76.00 133.38   64
  31  \w     97.00 131.00   0.50    0.20    --   85.25  61.00 149.73   68
  32  \w     99.00 135.00   0.50    0.20    --   85.25  47.00 123.74   72
  33  \w     97.00 136.00   0.50    0.20    --   85.25  41.00  92.37   78
  34  \w     46.00 133.00   0.50    0.20    --   82.29  15.00  60.00  174
  35  \w     98.00 133.00   0.50    0.20    --   85.25  53.00  30.51   70
  36  \w     46.00 133.00   0.50    0.20    --   82.29  15.00  30.00  174
  37  \w     46.00 133.00   0.50    0.20    --   82.29  15.00-150.00  174
  38  \w     46.00 133.00   0.50    0.20    --   82.29  15.00 -90.00  174
  39  \w     97.00 136.00   0.50    0.20    --   85.25  40.00 -98.24   78
  40  \w     97.00 131.00   0.50    0.20    --   85.25  61.00 -96.88   68
  41  \w    102.00 134.00   0.50    0.20    --   85.25 115.00-118.33   64
  42  \w    101.00 134.00   0.50    0.20    --   85.25 117.00-151.00   66
  43  \w     91.00 132.00   0.50    0.20    --   85.25 137.00-143.39   82
  44  \w     92.00 132.00   0.50    0.20    --   85.25 135.00  -7.49   80
  45  \w    -97.00 -28.00   0.50    0.20    --  -76.40 112.00 -60.00  138
  46  \w    -97.00 -28.00   0.50    0.20    --  -76.40 112.00  60.00  138
  47  \w   -103.00 -32.00   0.50    0.20    --  -79.50 132.00 158.88  142
  48  \w   -128.00 -95.00   0.50    0.20    --  -79.50-117.00 118.74   66
  49  \w   -128.00 -93.00   0.50    0.20    --  -79.50-120.00 162.25   70
  50  \w   -127.00 -87.00   0.50    0.20    --  -79.50-132.00  48.81   80
  51  \w   -128.00 -94.00   0.50    0.20    --  -79.50-118.00   2.69   68
  52  \w   -127.00 -87.00   0.50    0.20    --  -79.50-133.00-158.52   80
  53  \w   -127.00 -90.00   0.50    0.20    --  -79.50-127.00-123.44   74
  54  \w   -125.00 -90.00   0.50    0.20    --  -79.50 -62.00  65.85   70
  55  \w   -126.00 -91.00   0.50    0.20    --  -79.50 -59.00 176.28   70
  56  \w   -120.00 -86.00   0.50    0.20    --  -74.00 -60.00 -30.75   68
  57  \w   -126.00 -91.00   0.50    0.20    --  -79.50 -58.00-167.40   70
  58  \w   -120.00 -86.00   0.50    0.20    --  -74.00 -59.00-147.18   68
  59  \w   -125.00 -91.00   0.50    0.20    --  -79.50 -60.00 -89.90   68
  60  \w   -122.00 -87.00   0.50    0.20    --  -74.00 -52.00 -17.30   70
  61  \w   -110.00 -75.00   0.50    0.20    --  -62.00 -52.00  -3.52   70
  62  \w   -122.00 -87.00   0.50    0.20    --  -74.00 -51.00  35.90   70
  63  \w   -106.00 -71.00   0.50    0.20    --  -58.00 -52.00 134.51   70
  64  \w   -128.00 -93.00   0.50    0.20    --  -79.50 -52.00 122.43   70
  65  \w    -95.00 -60.00   0.50    0.20    --  -46.00 -48.00  43.41   70
  66  \w   -128.00 -90.00   0.50    0.20    --  -78.00 -42.00 -74.18   76
  67  \w   -100.00 -63.00   0.50    0.20    --  -50.00 -45.00-101.06   74
  68  \w   -107.00 -72.00   0.50    0.20    --  -58.00 -47.00-133.33   70
  69  \w   -129.00 -93.00   0.50    0.20    --  -79.50 -46.00-139.18   72
  70  \w   -130.00 -91.00   0.50    0.20    --  -79.50 -40.00  97.71   78

;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB Synergy-R'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0309
_diffrn_reflns_av_unetI/netI     0.0154
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            42215
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.983
_diffrn_reflns_theta_min         3.172
_diffrn_source                   'rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R X-ray Source'
_exptl_absorpt_coefficient_mu    0.939
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89688
_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    1.095
_exptl_crystal_description       block
_exptl_crystal_F_000             540
_exptl_crystal_size_max          0.265
_exptl_crystal_size_mid          0.206
_exptl_crystal_size_min          0.160
_refine_diff_density_max         0.276
_refine_diff_density_min         -0.474
_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     330
_refine_ls_number_reflns         5994
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0380
_refine_ls_R_factor_gt           0.0370
_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^)+(0.0546P)^2^+0.5510P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0993
_refine_ls_wR_factor_ref         0.1001
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5704
_reflns_number_total             5994
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc00154d2.cif
_cod_data_source_block           1-PMe3
_cod_depositor_comments
'Adding full bibliography for 1574010--1574019.cif.'
_cod_database_code               1574012
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.786
_shelx_estimated_absorpt_t_max   0.864
_shelx_res_checksum              28014