Novel B(Ar')2(Ar'') hetero-tri(aryl)boranes: a systematic study of Lewis acidity.
Blagg, Robin J.; Simmons, Trevor R.; Hatton, Georgina R.; Courtney, James M.; Bennett, Elliot L.; Lawrence, Elliot J.; Wildgoose, Gregory G.; Dalton transactions (Cambridge, England : 2003) 45 (2016) 6032–6043; doi:10.1039/c5dt03854e

data_7037045
_publ_section_title
;
 Novel B(Ar')2(Ar'') hetero-tri(aryl)boranes: a systematic study of Lewis
 acidity.
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6032
_journal_page_last               6043
_journal_paper_doi               10.1039/c5dt03854e
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C20 H3 B Cl10 F6'
_chemical_formula_sum            'C20 H3 B Cl10 F6'
_chemical_formula_weight         722.53
_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'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_update_record
;
2015-08-11 deposited with the CCDC.
2015-10-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.871(18)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.5532(17)
_cell_length_b                   9.742(2)
_cell_length_c                   30.812(8)
_cell_measurement_reflns_used    680
_cell_measurement_temperature    140(1)
_cell_measurement_theta_max      20.2090
_cell_measurement_theta_min      3.1990
_cell_volume                     2567.1(10)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution
;
Superflip (Palatinus & Chapuis, 2007; Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      140(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0050
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
  1 omega   -2.00   83.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       14.6552   57.0000  -30.0000 85

  2 omega   -3.00   75.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       14.6552   57.0000  150.0000 78

  3 omega  -24.00    9.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       14.6552  -99.0000   90.0000 33

  4 omega  -14.00   15.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.7958  -99.0000    0.0000 29

  5 omega  -58.00   53.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       14.6552  -19.0000  150.0000 111

  6 omega  -17.00   21.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.7958  -99.0000 -180.0000 38

  7 omega  -92.00  -54.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.7958 -178.0000  -60.0000 38

;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2721
_diffrn_reflns_av_unetI/netI     0.3383
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            20074
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         2.882
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.142
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74826
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.870
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1408
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.543
_refine_diff_density_min         -0.689
_refine_diff_density_rms         0.139
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     357
_refine_ls_number_reflns         5027
_refine_ls_number_restraints     75
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.2819
_refine_ls_R_factor_gt           0.0891
_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^)+(0.0463P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1457
_refine_ls_wR_factor_ref         0.2313
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1659
_reflns_number_total             5027
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt03854e2.cif
_cod_data_source_block           TRS465
_cod_depositor_comments
'Adding full bibliography for 7037045--7037046.cif.'
_cod_database_code               7037045
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C17-F4A \\sim C17-F5A \\sim C17-F6A
 with sigma of 0.02
 C20-F4A \\sim C20-F5A \\sim C20-F6A
 with sigma of 0.02
 F4A-F5A \\sim F5A-F6A \\sim F6A-F4A
 with sigma of 0.02
 C17-F4B \\sim C17-F5B \\sim C17-F6B
 with sigma of 0.02
 C20-F4B \\sim C20-F5B \\sim C20-F6B
 with sigma of 0.02
 F4B-F5B \\sim F5B-F6B \\sim F6B-F4B
 with sigma of 0.02
3. Rigid body (RIGU) restrains
 F6A, F5B, F4A, F6B, F5A, F4B, C20, C17
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(F4B)=Sof(F5B)=Sof(F6B)=1-FVAR(1)
 Sof(F4A)=Sof(F5A)=Sof(F6A)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C14(H14), C16(H16), C18(H18)
;
_shelx_res_checksum              97370
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'