Exploring structural and electronic effects in three isomers of tris{bis(trifluoromethyl)phenyl}borane: towards the combined electrochemical-frustrated Lewis pair activation of H2.
Blagg, Robin J.; Lawrence, Elliot J.; Resner, Katie; Oganesyan, Vasily S.; Herrington, Thomas J.; Ashley, Andrew E.; Wildgoose, Gregory G.; Dalton transactions (Cambridge, England : 2003) 45 (2016) 6023–6031; doi:10.1039/c5dt01918d

data_7035975
_publ_section_title
;
 Exploring structural and electronic effects in three isomers of
 tris{bis(trifluoromethyl)phenyl}borane: towards the combined
 electrochemical-frustrated Lewis pair activation of H2.
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6023
_journal_page_last               6031
_journal_paper_doi               10.1039/c5dt01918d
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C24 H9 B F18'
_chemical_formula_sum            'C24 H9 B F18'
_chemical_formula_weight         650.12
_chemical_name_systematic        tris{2,5-bis(trifluoromethyl)phenyl}borane
_chemical_properties_physical    'Air-sensitive, Moisture-sensitive'
_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_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_update_record
;
2015-04-22 deposited with the CCDC.
2015-07-22 downloaded from the CCDC.
;
_cell_angle_alpha                85.950(4)
_cell_angle_beta                 86.582(4)
_cell_angle_gamma                74.846(4)
_cell_formula_units_Z            2
_cell_length_a                   7.2951(5)
_cell_length_b                   10.6358(7)
_cell_length_c                   15.9794(11)
_cell_measurement_reflns_used    15403
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.0
_cell_volume                     1192.64(14)
_computing_cell_refinement
;
CrystalClear-SM Expert 3.1 b27 (Rigaku, 2012)
;
_computing_data_collection
;
CrystalClear-SM Expert 3.1 b27 (Rigaku, 2012)
;
_computing_data_reduction
;
CrystalClear-SM Expert 3.1 b27 (Rigaku, 2012)
;
_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_temperature      100
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details
;
scan:
    Number of images: 108
               Slice: -31.0000 - 77.0000
         Image width: 1.0000
            Exp time: 8.0000
       Rotation axis: Omega
               Omega: 0.0000
               Kappa: 72.0000
                 Phi: 60.0000
                 XTD: 39.8387
              2theta: -13.0686
scan:
    Number of images: 84
               Slice: -61.0000 - 23.0000
         Image width: 1.0000
            Exp time: 8.0000
       Rotation axis: Omega
               Omega: 0.0000
               Kappa: -72.0000
                 Phi: -60.0000
                 XTD: 39.8387
              2theta: -13.0686
scan:
    Number of images: 88
               Slice: -65.0000 - 23.0000
         Image width: 1.0000
            Exp time: 8.0000
       Rotation axis: Omega
               Omega: 0.0000
               Kappa: -72.0000
                 Phi: 120.0000
                 XTD: 39.8387
              2theta: -13.0686
scan:
    Number of images: 63
               Slice: -44.0000 - 19.0000
         Image width: 1.0000
            Exp time: 8.0000
       Rotation axis: Omega
               Omega: 0.0000
               Kappa: 0.0000
                 Phi: -90.0000
                 XTD: 39.8387
              2theta: -13.0686
scan:
    Number of images: 25
               Slice: -63.0000 - -38.0000
         Image width: 1.0000
            Exp time: 8.0000
       Rotation axis: Omega
               Omega: 0.0000
               Kappa: -54.0000
                 Phi: -120.0000
                 XTD: 39.8387
              2theta: -13.0686
scan:
    Number of images: 108
               Slice: -31.0000 - 77.0000
         Image width: 1.0000
            Exp time: 8.0000
       Rotation axis: Omega
               Omega: 0.0000
               Kappa: 72.0000
                 Phi: 150.0000
                 XTD: 39.8387
              2theta: -13.0686
scan:
    Number of images: 45
               Slice: -70.0000 - -25.0000
         Image width: 1.0000
            Exp time: 8.0000
       Rotation axis: Omega
               Omega: 0.0000
               Kappa: -72.0000
                 Phi: 30.0000
                 XTD: 39.8387
              2theta: -13.0686

;
_diffrn_measurement_device
;
AFC12 (Right): Kappa 3 circle
;
_diffrn_measurement_device_type
;
Rigaku Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_method       'profile data from \w-scans'
_diffrn_measurement_specimen_support MiTeGen
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0820
_diffrn_reflns_av_unetI/netI     0.0575
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       8
_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       -20
_diffrn_reflns_number            17457
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.480
_diffrn_reflns_theta_min         1.987
_diffrn_source                   'Sealed Tube'
_exptl_absorpt_coefficient_mu    0.204
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.587
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.810
_exptl_crystal_description       Lath
_exptl_crystal_F_000             640
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: CH2Cl2, n-hexane'
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.563
_refine_diff_density_min         -0.392
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         5459
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0712
_refine_ls_R_factor_gt           0.0555
_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^)+(0.0917P)^2^+0.1140P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1508
_refine_ls_wR_factor_ref         0.1631
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4164
_reflns_number_total             5459
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt01918d2.cif
_cod_data_source_block           RJB-116
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 7035975.cif.
;
_cod_database_code               7035975
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C12(H12), C13(H13), C15(H15), C22(H22), C23(H23), C25(H25), C32(H32),
 C33(H33), C35(H35)
;