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_4069933
_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         'C12 H28 P, C12 B Cl2 F10'
_chemical_formula_sum            'C24 H28 B Cl2 F10 P'
_chemical_formula_weight         619.14
_chemical_name_systematic
;
Tri-tert-butylphosphonium bis(pentafluorophenyl)-dichloroborate
;
_space_group_IT_number           14
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_cell_angle_beta                 95.993(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.8527(1)
_cell_length_b                   15.7511(2)
_cell_length_c                   19.8253(3)
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_cell_measurement_temperature    183(2)
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CrysAlisPro, Oxford Diffraction Ltd.,
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(compiled Feb 27 2009,15:38:38)
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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)
;
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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)
;
_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.  
;
_diffrn_ambient_temperature      183(2)
_diffrn_detector_area_resol_mean 10.4498
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type
; Oxford Diffraction (2007). Oxford Diffraction Ltd., 
Xcalibur CCD system
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_diffrn_measurement_method       'omega scans'
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_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0455
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_diffrn_standards_decay_%        0
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_exptl_absorpt_coefficient_mu    0.376
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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)
Analytical numeric absorption correction using a multifaceted crystal 
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.496
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1264
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.11
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_refine_diff_density_min         -0.235
_refine_diff_density_rms         0.047
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_refine_ls_matrix_type           full
_refine_ls_number_parameters     356
_refine_ls_number_reflns         6555
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.950
_refine_ls_R_factor_all          0.0536
_refine_ls_R_factor_gt           0.0352
_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^)+(0.0498P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0830
_refine_ls_wR_factor_ref         0.0866
_reflns_number_gt                4858
_reflns_number_total             6555
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om900517d_si_001.cif
_cod_data_source_block           2a
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4069933