Metal-Free Hydrogen Activation by the Frustrated Lewis Pairs of ClB(C6F5)2and HB(C6F5)2and Bulky Lewis Bases
Jiang, Chunfang; Blacque, Olivier; Berke, Heinz; Organometallics 28 (2009) 5233–; doi:10.1021/om900517d

data_4069935
_publ_section_title
;
 Metal-Free Hydrogen Activation by the Frustrated Lewis Pairs of
 ClB(C6F5)2and HB(C6F5)2and Bulky Lewis Bases
;
_journal_issue                   17
_journal_name_full               Organometallics
_journal_page_first              5233
_journal_paper_doi               10.1021/om900517d
_journal_volume                  28
_journal_year                    2009
_chemical_formula_moiety         'C17 H30 N, C18 H B F15, 0.5(C6 H14)'
_chemical_formula_sum            'C38 H38 B F15 N'
_chemical_formula_weight         804.50
_chemical_name_systematic
;
2,4,6-Tri-tert-butylpyridinium tris(pentafluorophenyl)hydroborate 
;
_space_group_IT_number           2
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CrysAlisPro, Oxford Diffraction Ltd.,
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CrysAlisPro, Oxford Diffraction Ltd.,
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CrysAlisPro, Oxford Diffraction Ltd.,
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(compiled Feb 27 2009,15:38:38)
;
_computing_molecular_graphics
; ORTEP-3 for Windows, Version 2.01.
  Farrugia, L. J. (1997). J. Appl. Cryst. 30, 565.
;
_computing_publication_material
; WinGX -- An integrated system of Windows programs for the solution,
 refinment and analysis of single crystal X-ray diffraction data,
 Version 1.80.00.
 Farrugia, L. J. (1999). J. Appl. Cryst. 32, 837-838.
 SHELXL97. Program for crystal structure refinement.
 Sheldrick, G.M. (2008). Acta Cryst. A64, 112-122.
 PLATON for Windows, Version 1.12.
 Spek, A. L. (2003). J. Appl. Cryst. 36, 7-13. 
;
_computing_structure_refinement
; SHELXL97. Program for crystal structure refinement.
  Sheldrick, G.M. (2008). Acta Cryst. A64, 112-122.
;
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; SHELXS97. Program for Crystal Structure solution.
  Sheldrick, G.M. (2008). Acta Cryst. A64, 112-122.  
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_diffrn_ambient_temperature      183(2)
_diffrn_detector_area_resol_mean 10.4498
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type
; Goniometer Xcalibur, detector: Ruby
Oxford Diffraction (2007). Oxford Diffraction Ltd.,
Xcalibur CCD system
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_diffrn_measurement_method       'omega scans'
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_diffrn_radiation_wavelength     0.71073
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.34d (release 27-02-2009 CrysAlis171 .NET)
(compiled Feb 27 2009,15:38:38)
Empirical absorption correction (multi-scan) using the SCALE3
 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.446
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             826
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.12
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_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
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_refine_ls_number_parameters     514
_refine_ls_number_reflns         6995
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_refine_ls_restrained_S_all      0.864
_refine_ls_R_factor_all          0.1163
_refine_ls_R_factor_gt           0.0495
_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^)+(0.0744P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1148
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_reflns_number_gt                3529
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_cod_data_source_file            om900517d_si_001.cif
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_cod_database_code               4069935