Bidentate boron Lewis acids: synthesis by tin boron exchange reaction and host-guest complex formation.
Beckmann, J. Louis; Neumann, Beate; Stammler, Hans-Georg; Lamm, Jan-Hendrik; Mitzel, Norbert W.; Dalton transactions (Cambridge, England : 2003) 53 (2024) 7958–7964; doi:10.1039/d4dt00782d

data_7715780
_publ_section_title
;
 Bidentate boron Lewis acids: synthesis by tin boron exchange reaction and
 host-guest complex formation.
;
_journal_issue                   18
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7958
_journal_page_last               7964
_journal_paper_doi               10.1039/d4dt00782d
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C32 H44 B2 N2'
_chemical_formula_sum            'C32 H44 B2 N2'
_chemical_formula_weight         478.368
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_Int_Tables_number      2
_atom_sites_solution_primary     dual
_audit_creation_date             2021-04-26
_audit_creation_method
;
Olex2 1.3-dev
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_audit_update_record
;
2024-03-04 deposited with the CCDC.	2024-04-17 downloaded from the CCDC.
;
_cell_angle_alpha                95.5219(16)
_cell_angle_beta                 95.4644(16)
_cell_angle_gamma                94.6077(16)
_cell_formula_units_Z            2
_cell_length_a                   7.74992(15)
_cell_length_b                   10.6301(2)
_cell_length_c                   17.3419(4)
_cell_measurement_reflns_used    15859
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      76.2870
_cell_measurement_theta_min      4.1680
_cell_volume                     1409.79(5)
_computing_cell_refinement       'CrysAlisPro 1.171.41.104a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.104a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.104a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.3-dev (Bourhis et al., 2015)'
_computing_structure_solution    'ShelXD (Sheldrick, 2008)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3114
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.9973
_diffrn_measured_fraction_theta_max 0.9842
_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    -59.00  33.00   1.00    6.00    --  -38.50  37.00 150.00   92
  2  \w    -64.00  30.00   1.00    6.00    --  -38.50  57.00  90.00   94
  3  \w   -107.00 -13.00   1.00    6.00    --  -38.50 -57.00 120.00   94
  4  \w    -72.00  39.00   1.00    6.00    --  -38.50  19.00 -90.00  111
  5  \w     27.00  97.00   1.00    6.00    --   42.70-125.00 -90.00   70
  6  \w     22.00 114.00   1.00    6.00    --   42.70  37.00-120.00   92
  7  \w     11.00  42.00   1.00    6.00    --   42.70  82.00 -21.13   31
  8  \w     11.00  42.00   1.00    6.00    --   42.70  81.00-154.25   31
  9  \w     18.00 111.00   1.00    6.00    --   42.70  57.00   0.00   93
 10  \w    -21.00  73.00   1.00    6.00    --   42.70 -77.00 -30.00   94
 11  \w     12.00  42.00   1.00    6.00    --   42.70  79.00-114.50   30
 12  \w     12.00  42.00   1.00    6.00    --   42.70  79.00 134.37   30
 13  \w     12.00  42.00   1.00    6.00    --   42.70  78.00  64.43   30
 14  \w     18.00 111.00   1.00    6.00    --   42.70  57.00 -60.00   93
 15  \w     18.00 111.00   1.00    6.00    --   42.70  57.00 120.00   93
 16  \w     41.00 113.00   1.00   32.00    --  111.00-125.00  30.00   72
 17  \w     89.00 178.00   1.00   32.00    --  111.00  45.00  60.00   89
 18  \w     82.00 178.00   1.00   32.00    --  111.00  71.00-152.27   96
 19  \w     85.00 178.00   1.00   32.00    --  111.00  61.00 120.00   93
 20  \w     32.00  92.00   1.00   32.00    --  111.00 -94.00  30.00   60
 21  \w     87.00 178.00   1.00   32.00    --  111.00  61.00 -21.85   91
 22  \w     89.00 122.00   1.00   32.00    --  111.00  45.00 -90.00   33
 23  \w     85.00 112.00   1.00   32.00    --  111.00-125.00-180.00   27
 24  \w    131.00 168.00   1.00   32.00    --  111.00  67.00 -80.64   37
 25  \w     86.00 111.00   1.00   32.00    --  111.00  61.00  30.00   25
 26  \w    140.00 177.00   1.00   32.00    --  111.00  61.00  30.00   37
 27  \w     47.00 135.00   1.00   32.00    --  111.00 -61.00  60.00   88
 28  \w     85.00 113.00   1.00   32.00    --  111.00  61.00 -90.00   28
 29  \w     85.00 167.00   1.00   32.00    --  111.00  61.00 -60.00   82
 30  \w     90.00 133.00   1.00   32.00    --  111.00  45.00  90.00   43
 31  \w     85.00 113.00   1.00   32.00    --  111.00  61.00-120.00   28
 32  \w     85.00 112.00   1.00   32.00    --  111.00  61.00-180.00   27
 33  \w     41.00 110.00   1.00   32.00    --  111.00-125.00 -30.00   69
 34  \w    127.00 175.00   1.00   32.00    --  111.00  65.00   9.44   48
 35  \w    117.00 178.00   1.00   32.00    --  111.00  61.00  90.00   61
 36  \w     85.00 112.00   1.00   32.00    --  111.00  61.00  90.00   27
 37  \w    115.00 141.00   1.00   32.00    --  111.00 -77.00-150.00   26
 38  \w     85.00 121.00   1.00   32.00    --  111.00  61.00 150.00   36
 39  \w     85.00 113.00   1.00   32.00    --  111.00  61.00   0.00   28
 40  \w    137.00 177.00   1.00   32.00    --  111.00  61.00-120.00   40
 41  \w     32.00 104.00   1.00   32.00    --  111.00 -94.00  60.00   72
 42  \w     40.00  94.00   1.00   32.00    --  111.00 -77.00-150.00   54
 43  \w     90.00 169.00   1.00   32.00    --  111.00  45.00 150.00   79
 44  \w     85.00 112.00   1.00   32.00    --  111.00  61.00-150.00   27
 45  \w     85.00 112.00   1.00   32.00    --  111.00  61.00 -30.00   27
 46  \w     64.00 107.00   1.00   32.00    --  111.00 -94.00-180.00   43
 47  \w     85.00 111.00   1.00   32.00    --  111.00  61.00  60.00   26
 48  \w     90.00 130.00   1.00   32.00    --  111.00  45.00 -30.00   40
 49  \w     90.00 126.00   1.00   32.00    --  111.00  45.00-150.00   36
 50  \w     89.00 172.00   1.00   32.00    --  111.00  45.00-180.00   83
 51  \w     85.00 115.00   1.00   32.00    --  111.00  59.00 103.03   30
 52  \w     84.00 111.00   1.00   32.00    --  111.00  65.00   9.44   27
 53  \w     83.00 127.00   1.00   32.00    --  111.00  67.00 -80.64   44
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0407678000
_diffrn_orient_matrix_UB_12      -0.1397083000
_diffrn_orient_matrix_UB_13      -0.0107017000
_diffrn_orient_matrix_UB_21      -0.1749281000
_diffrn_orient_matrix_UB_22      -0.0410556000
_diffrn_orient_matrix_UB_23      0.0296384000
_diffrn_orient_matrix_UB_31      -0.0891232000
_diffrn_orient_matrix_UB_32      -0.0130340000
_diffrn_orient_matrix_UB_33      -0.0840186000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0173
_diffrn_reflns_av_unetI/netI     0.0119
_diffrn_reflns_Laue_measured_fraction_full 0.9973
_diffrn_reflns_Laue_measured_fraction_max 0.9842
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            25460
_diffrn_reflns_point_group_measured_fraction_full 0.9973
_diffrn_reflns_point_group_measured_fraction_max 0.9842
_diffrn_reflns_theta_full        67.6840
_diffrn_reflns_theta_max         76.09
_diffrn_reflns_theta_min         2.57
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.473
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.845
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.104a (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            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.127
_exptl_crystal_description       plate
_exptl_crystal_F_000             521.314
_exptl_crystal_size_max          0.175
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.039
_refine_diff_density_max         0.3240
_refine_diff_density_min         -0.1881
_refine_diff_density_rms         0.0352
_refine_ls_d_res_high            0.7942
_refine_ls_d_res_low             17.1682
_refine_ls_goodness_of_fit_ref   1.0601
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     501
_refine_ls_number_reflns         5803
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0601
_refine_ls_R_factor_all          0.0342
_refine_ls_R_factor_gt           0.0301
_refine_ls_shift/su_max          0.0009
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0551P)^2^+0.1087P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0850
_refine_ls_wR_factor_ref         0.0869
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              9
_reflns_limit_h_min              -9
_reflns_limit_k_max              13
_reflns_limit_k_min              -13
_reflns_limit_l_max              21
_reflns_limit_l_min              0
_reflns_number_gt                5052
_reflns_number_total             5803
_reflns_threshold_expression     I>=2u(I)
_twin_special_details
;
Component 2 rotated by 42.0993\% 
around [0.97 0.22 -0.08] (reciprocal) or [0.98 0.18 0.04] (direct)
;
_cod_data_source_file            d4dt00782d2.cif
_cod_data_source_block           3cxTMEDA
_cod_depositor_comments
'Adding full bibliography for 7715770--7715781.cif.'
_cod_database_code               7715780
_chemical_oxdiff_formula         'C32 H44 B2 N2'
_olex2_refinement_description
;
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.159
_oxdiff_exptl_absorpt_empirical_full_min 0.822
_oxdiff_twin_integration_method  simultaneous
_oxdiff_twin_items               2