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_7715775
_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         'C42 H8 B2 F20'
_chemical_formula_sum            'C42 H8 B2 F20'
_chemical_formula_weight         914.10
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-04-30
_audit_creation_method
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_audit_update_record
;
2024-03-04 deposited with the CCDC.	2024-04-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.0176(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.8509(2)
_cell_length_b                   7.70443(10)
_cell_length_c                   22.3199(3)
_cell_measurement_reflns_used    30831
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      76.3360
_cell_measurement_theta_min      2.7820
_cell_volume                     3394.79(7)
_computing_cell_refinement       'CrysAlisPro 1.171.41.102a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.102a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.102a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3114
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_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      6.00  33.00   1.00    1.00    --  -38.50  37.00 -90.00   27
  2  \w   -101.00 -69.00   1.00    1.00    --  -38.50 -57.00-120.00   32
  3  \w    -51.00 -10.00   1.00    1.00    --  -38.50 125.00 -60.00   41
  4  \w    -85.00 -10.00   1.00    1.00    --  -38.50 125.00  30.00   75
  5  \w    -58.00   0.00   1.00    1.00    --  -38.50  37.00 -90.00   58
  6  \w    -47.00 -14.00   1.00    1.00    --  -38.50 -57.00-120.00   33
  7  \w    -48.00  13.00   1.00    1.00    --  -38.50  57.00-180.00   61
  8  \w     23.00 114.00   1.00    1.00    --   42.70  37.00-150.00   91
  9  \w     12.00  37.00   1.00    1.00    --   42.70  78.00-172.62   25
 10  \w     15.00  42.00   1.00    1.00    --   42.70  76.00-138.67   27
 11  \w     23.00 111.00   1.00    1.00    --   42.70  37.00 -60.00   88
 12  \w     12.00  41.00   1.00    1.00    --   42.70  79.00   9.58   29
 13  \w     13.00  41.00   1.00    1.00    --   42.70  81.00  59.99   28
 14  \w     51.00 103.00   1.00    1.00    --   42.70  69.00 -14.69   52
 15  \w     24.00 114.00   1.00    1.00    --   42.70  37.00  90.00   90
 16  \w     20.00  47.00   1.00    1.00    --   42.70  57.00 120.00   27
 17  \w     61.00 107.00   1.00    1.00    --   42.70  57.00 120.00   46
 18  \w     12.00  39.00   1.00    1.00    --   42.70  78.00 139.01   27
 19  \w     12.00  41.00   1.00    1.00    --   42.70  79.00 -97.57   29
 20  \w      7.00  74.00   1.00    1.00    --   42.70 -99.00 -60.00   67
 21  \w     17.00  45.00   1.00    1.00    --   42.70  69.00 -14.69   28
 22  \w     83.00 110.00   1.00    2.16    --  111.00  70.00 130.04   27
 23  \w    134.00 177.00   1.00    2.16    --  111.00  67.00 -45.86   43
 24  \w     84.00 171.00   1.00    2.16    --  111.00  66.00   3.29   87
 25  \w     34.00 107.00   1.00    2.16    --  111.00-100.00  99.56   73
 26  \w    129.00 178.00   1.00    2.16    --  111.00  68.00 152.60   49
 27  \w     40.00 107.00   1.00    2.16    --  111.00 -77.00 120.00   67
 28  \w    136.00 163.00   1.00    2.16    --  111.00  61.00-150.00   27
 29  \w     85.00 178.00   1.00    2.16    --  111.00  61.00-120.00   93
 30  \w     86.00 111.00   1.00    2.16    --  111.00  61.00   0.00   25
 31  \w     83.00 110.00   1.00    2.16    --  111.00  67.00 -45.86   27
 32  \w     83.00 109.00   1.00    2.16    --  111.00  68.00 152.60   26
 33  \w     85.00 113.00   1.00    2.16    --  111.00  61.00  60.00   28
 34  \w     53.00 123.00   1.00    2.16    --  111.00-138.00  24.44   70
 35  \w     87.00 113.00   1.00    2.16    --  111.00  50.00  37.82   26
 36  \w     83.00 109.00   1.00    2.16    --  111.00  70.00-168.44   26
 37  \w     85.00 111.00   1.00    2.16    --  111.00  62.00  -5.81   26
 38  \w     83.00 111.00   1.00    2.16    --  111.00  68.00 -84.22   28
 39  \w     88.00 122.00   1.00    2.16    --  111.00  49.00  -4.99   34
 40  \w     85.00 112.00   1.00    2.16    --  111.00  61.00 120.00   27
 41  \w     85.00 178.00   1.00    2.16    --  111.00  61.00  76.21   93
 42  \w    139.00 178.00   1.00    2.16    --  111.00  61.00  90.00   39
 43  \w     89.00 131.00   1.00    2.16    --  111.00  45.00-120.00   42
 44  \w     89.00 116.00   1.00    2.16    --  111.00  45.00 -90.00   27
 45  \w     85.00 114.00   1.00    2.16    --  111.00  61.00  90.00   29
 46  \w     85.00 118.00   1.00    2.16    --  111.00  61.00-180.00   33
 47  \w    120.00 177.00   1.00    2.16    --  111.00  67.00 -93.16   57
 48  \w     85.00 111.00   1.00    2.16    --  111.00  61.00 -30.00   26
 49  \w     87.00 159.00   1.00    2.16    --  111.00  51.00-162.13   72
 50  \w     89.00 115.00   1.00    2.16    --  111.00  45.00 150.00   26
 51  \w     90.00 115.00   1.00    2.16    --  111.00  45.00 120.00   25
 52  \w     87.00 114.00   1.00    2.16    --  111.00  51.00 120.17   27
 53  \w     44.00 107.00   1.00    2.16    --  111.00 -94.00-120.00   63
 54  \w     85.00 111.00   1.00    2.16    --  111.00  61.00 -60.00   26
 55  \w    121.00 175.00   1.00    2.16    --  111.00  61.00 -60.00   54
 56  \w     85.00 112.00   1.00    2.16    --  111.00  61.00-150.00   27
 57  \w     44.00 113.00   1.00    2.16    --  111.00-125.00  90.00   69
 58  \w     83.00 109.00   1.00    2.16    --  111.00  67.00 -93.16   26
 59  \w    102.00 141.00   1.00    2.16    --  111.00 -77.00 -90.00   39
 60  \w     44.00  79.00   1.00    2.16    --  111.00 -77.00 -90.00   35
 61  \w    142.00 177.00   1.00    2.16    --  111.00  66.00  41.44   35
 62  \w     85.00 112.00   1.00    2.16    --  111.00  61.00 150.00   27
 63  \w     86.00 113.00   1.00    2.16    --  111.00  55.00 -37.93   27
 64  \w     84.00 113.00   1.00    2.16    --  111.00  66.00  41.44   29
 65  \w     42.00 113.00   1.00    2.16    --  111.00-125.00-120.00   71
 66  \w     85.00 108.00   1.00    2.16    --  111.00  61.00  30.00   23
;
_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      0.0540217000
_diffrn_orient_matrix_UB_12      0.0250415000
_diffrn_orient_matrix_UB_13      0.0540821000
_diffrn_orient_matrix_UB_21      -0.0512279000
_diffrn_orient_matrix_UB_22      0.1035979000
_diffrn_orient_matrix_UB_23      0.0330791000
_diffrn_orient_matrix_UB_31      -0.0233829000
_diffrn_orient_matrix_UB_32      -0.1692057000
_diffrn_orient_matrix_UB_33      0.0282327000
_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  0.0297
_diffrn_reflns_av_unetI/netI     0.0144
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            56830
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.370
_diffrn_reflns_theta_min         2.835
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.629
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.559
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.102a (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 orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.789
_exptl_crystal_description       plate
_exptl_crystal_F_000             1800
_exptl_crystal_size_max          0.382
_exptl_crystal_size_mid          0.276
_exptl_crystal_size_min          0.036
_refine_diff_density_max         0.256
_refine_diff_density_min         -0.200
_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     577
_refine_ls_number_reflns         7084
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0340
_refine_ls_R_factor_gt           0.0303
_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^)+(0.0445P)^2^+1.4503P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0809
_refine_ls_wR_factor_ref         0.0844
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6380
_reflns_number_total             7084
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt00782d2.cif
_cod_data_source_block           3d
_cod_depositor_comments
'Adding full bibliography for 7715770--7715781.cif.'
_cod_original_cell_volume        3394.80(7)
_cod_database_code               7715775
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C42 H8 B2 F20'
_reflns_odcompleteness_completeness 99.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     71.98
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C6(H6), C7(H7), C8(H8), C10(H10), C12(H12), C13(H13), C14(H14)
;
_shelx_res_checksum              88654
_olex2_date_sample_data_collection 2021-04-30
_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.414
_oxdiff_exptl_absorpt_empirical_full_min 0.824