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_7715773
_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         'C14 H22 B N'
_chemical_formula_sum            'C14 H22 B N'
_chemical_formula_weight         215.13
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     dual
_audit_creation_date             2024-02-19
_audit_creation_method
;
Olex2 1.5-alpha
(compiled 2024.01.24 svn.r2f8d729c for OlexSys, GUI svn.r6923)
;
_audit_update_record
;
2024-03-04 deposited with the CCDC.	2024-04-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.0828(11)
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   14.22709(18)
_cell_length_b                   15.98244(15)
_cell_length_c                   23.7578(2)
_cell_measurement_reflns_used    27229
_cell_measurement_temperature    99.94(15)
_cell_measurement_theta_max      76.4390
_cell_measurement_theta_min      3.3330
_cell_volume                     5318.70(10)
_computing_cell_refinement       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.94(15)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3114
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_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    -21.00  29.00   1.00    1.00    --  -38.50  57.00 120.00   50
  2  \w    -85.00 -10.00   1.00    1.00    --  -38.50 125.00 -90.00   75
  3  \w    -64.00  27.00   1.00    1.00    --  -38.50  57.00-120.00   91
  4  \w    -19.00  73.00   1.00    1.00    --   42.70 -77.00  60.00   92
  5  \w     57.00  95.00   1.00    1.00    --   42.70  70.00   4.69   38
  6  \w     62.00 111.00   1.00    1.00    --   42.70  57.00 -30.00   49
  7  \w     18.00  48.00   1.00    1.00    --   42.70  57.00  90.00   30
  8  \w     11.00  36.00   1.00    1.00    --   42.70  82.00  43.92   25
  9  \w     11.00  36.00   1.00    1.00    --   42.70  81.00 151.02   25
 10  \w     18.00  55.00   1.00    1.00    --   42.70  57.00 -30.00   37
 11  \w     59.00 111.00   1.00    1.00    --   42.70  57.00-120.00   52
 12  \w     22.00  49.00   1.00    1.00    --   42.70  38.00 150.00   27
 13  \w     52.00 105.00   1.00    1.00    --   42.70  38.00 150.00   53
 14  \w     14.00  46.00   1.00    1.00    --   42.70  70.00   4.69   32
 15  \w     29.00 104.00   1.00    1.00    --   42.70  38.00-150.00   75
 16  \w     24.00  57.00   1.00    1.00    --   42.70  57.00-120.00   33
 17  \w     12.00  41.00   1.00    1.00    --   42.70  78.00-156.17   29
 18  \w     12.00  37.00   1.00    1.00    --   42.70  78.00 112.62   25
 19  \w     12.00  38.00   1.00    1.00    --   42.70  79.00 -78.73   26
 20  \w     51.00 111.00   1.00    1.00    --   42.70  57.00  90.00   60
 21  \w    143.00 178.00   1.00    1.50    --  111.00  61.00 113.92   35
 22  \w     87.00 114.00   1.00    1.50    --  111.00  61.00 113.92   27
 23  \w     84.00 148.00   1.00    1.50    --  111.00  67.00   8.02   64
 24  \w     42.00 113.00   1.00    1.50    --  111.00-125.00  60.00   71
 25  \w     77.00 104.00   1.00    1.50    --  111.00 -94.00 -60.00   27
 26  \w     82.00 178.00   1.00    1.50    --  111.00  71.00 -90.31   96
 27  \w     80.00 107.00   1.00    1.50    --  111.00 -94.00-120.00   27
 28  \w     85.00 128.00   1.00    1.50    --  111.00  61.00 -90.00   43
 29  \w    135.00 174.00   1.00    1.50    --  111.00  61.00 -60.00   39
 30  \w     85.00 111.00   1.00    1.50    --  111.00  61.00   0.00   26
 31  \w    130.00 169.00   1.00    1.50    --  111.00  61.00-120.00   39
 32  \w     82.00 152.00   1.00    1.50    --  111.00  71.00  15.77   70
 33  \w     83.00 168.00   1.00    1.50    --  111.00  69.00 160.42   85
 34  \w     84.00 114.00   1.00    1.50    --  111.00  65.00-145.23   30
 35  \w     83.00 111.00   1.00    1.50    --  111.00-125.00-150.00   28
 36  \w     82.00 109.00   1.00    1.50    --  111.00  74.00 167.12   27
 37  \w    115.00 176.00   1.00    1.50    --  111.00  66.00  99.08   61
 38  \w     83.00 177.00   1.00    1.50    --  111.00  70.00-159.93   94
 39  \w     87.00 113.00   1.00    1.50    --  111.00  50.00  -3.44   26
 40  \w     85.00 127.00   1.00    1.50    --  111.00  61.00-104.76   42
 41  \w     84.00 111.00   1.00    1.50    --  111.00  66.00  99.08   27
 42  \w     85.00 112.00   1.00    1.50    --  111.00  61.00  60.00   27
 43  \w     85.00 111.00   1.00    1.50    --  111.00  61.00  90.00   26
 44  \w     44.00 134.00   1.00    1.50    --  111.00 -61.00-120.00   90
 45  \w     89.00 130.00   1.00    1.50    --  111.00  45.00 -30.00   41
 46  \w     85.00 112.00   1.00    1.50    --  111.00  61.00-120.00   27
 47  \w     84.00 117.00   1.00    1.50    --  111.00  64.00 122.77   33
 48  \w    121.00 178.00   1.00    1.50    --  111.00  68.00 -34.75   57
 49  \w    113.00 178.00   1.00    1.50    --  111.00  72.00  63.48   65
 50  \w     82.00 108.00   1.00    1.50    --  111.00  72.00  63.48   26
 51  \w     85.00 112.00   1.00    1.50    --  111.00  61.00 150.00   27
 52  \w    153.00 178.00   1.00    1.50    --  111.00  61.00 150.00   25
 53  \w     84.00 109.00   1.00    1.50    --  111.00  68.00 -34.75   25
 54  \w     31.00  59.00   1.00    1.50    --  111.00 -94.00-120.00   28
 55  \w     87.00 125.00   1.00    1.50    --  111.00  53.00-157.30   38
 56  \w     89.00 127.00   1.00    1.50    --  111.00  45.00 150.00   38
 57  \w     66.00 110.00   1.00    1.50    --  111.00-125.00 -90.00   44
 58  \w     85.00 125.00   1.00    1.50    --  111.00  61.00 -60.00   40
 59  \w     83.00 110.00   1.00    1.50    --  111.00  68.00-138.22   27
 60  \w     43.00 136.00   1.00    1.50    --  111.00 -61.00  60.00   93
 61  \w     35.00 107.00   1.00    1.50    --  111.00 -94.00  60.00   72
 62  \w     84.00 111.00   1.00    1.50    --  111.00  65.00 142.48   27
 63  \w     83.00 176.00   1.00    1.50    --  111.00  67.00  33.36   93
 64  \w     82.00 109.00   1.00    1.50    --  111.00  72.00-110.53   27
;
_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      0.0224121000
_diffrn_orient_matrix_UB_12      0.0324602000
_diffrn_orient_matrix_UB_13      -0.0572663000
_diffrn_orient_matrix_UB_21      0.0209422000
_diffrn_orient_matrix_UB_22      0.0874463000
_diffrn_orient_matrix_UB_23      0.0265014000
_diffrn_orient_matrix_UB_31      0.1056248000
_diffrn_orient_matrix_UB_32      -0.0242414000
_diffrn_orient_matrix_UB_33      0.0188758000
_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  0.0303
_diffrn_reflns_av_unetI/netI     0.0138
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            48401
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.579
_diffrn_reflns_theta_min         3.349
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.447
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.577
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.82a (Rigaku Oxford Diffraction, 2020)
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    1.075
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1888
_exptl_crystal_size_max          0.347
_exptl_crystal_size_mid          0.201
_exptl_crystal_size_min          0.069
_refine_diff_density_max         0.268
_refine_diff_density_min         -0.181
_refine_diff_density_rms         0.033
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     465
_refine_ls_number_reflns         5551
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0404
_refine_ls_R_factor_gt           0.0362
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0470P)^2^+2.8731P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0903
_refine_ls_wR_factor_ref         0.0942
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5031
_reflns_number_total             5551
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt00782d2.cif
_cod_data_source_block           I
_cod_depositor_comments
'Adding full bibliography for 7715770--7715781.cif.'
_cod_database_code               7715773
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C14 H22 B N'
_reflns_odcompleteness_completeness 99.85
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     71.98
_olex2_refinement_description
;
;
_shelx_res_checksum              68608
_olex2_date_sample_data_collection 2020-07-28
_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 1.134
_oxdiff_exptl_absorpt_empirical_full_min 0.866