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_7037046
_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         'C22 H6 B Cl5 F12'
_chemical_formula_sum            'C22 H6 B Cl5 F12'
_chemical_formula_weight         686.33
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 103.799(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_measurement_reflns_used    1599
_cell_measurement_temperature    140.0(10)
_cell_measurement_theta_max      25.9540
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_cell_volume                     2456.1(3)
_computing_cell_refinement
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
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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)'
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Superflip (Palatinus & Chapuis, 2007; Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_temperature      140.0(10)
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_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
  1 omega  -37.00   -8.00   1.0000   85.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.7958   57.0000  120.0000 29

  2 omega  -52.00    2.00   1.0000   85.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.7958  -38.0000  150.0000 54

  3 omega  -55.00   34.00   1.0000   85.0000
omega____ theta____ kappa____ phi______ frames
    -       14.6552  -77.0000  150.0000 89

  4 omega  -87.00    8.00   1.0000   85.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.7958  -77.0000    0.0000 95

  5 omega  -18.00   17.00   1.0000   85.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.7958  -99.0000 -120.0000 35

  6 omega  -86.00  -17.00   1.0000   85.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.7958  -38.0000 -120.0000 69

  7 omega   35.00   60.00   1.0000   85.0000
omega____ theta____ kappa____ phi______ frames
    -       14.6552  178.0000  -60.0000 25

;
_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  0.0534
_diffrn_reflns_av_unetI/netI     0.0572
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            9849
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.362
_diffrn_reflns_theta_min         3.344
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.696
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90575
_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            colourless
_exptl_crystal_density_diffrn    1.856
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1344
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.377
_refine_diff_density_min         -0.273
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     183
_refine_ls_number_reflns         2506
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0755
_refine_ls_R_factor_gt           0.0417
_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^)+(0.0322P)^2^+2.8554P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0808
_refine_ls_wR_factor_ref         0.0925
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1740
_reflns_number_total             2506
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt03854e2.cif
_cod_data_source_block           rjb-094
_cod_depositor_comments
'Adding full bibliography for 7037045--7037046.cif.'
_cod_database_code               7037046
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C6(H6), C8(H8), C10(H10)
;
_shelx_res_checksum              36205
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'