Novel H(2) activation by a tris[3,5-bis(trifluoromethyl)phenyl]borane frustrated Lewis pair.
Herrington, Thomas J.; Thom, Alex J. W.; White, Andrew J. P.; Ashley, Andrew E.; Dalton transactions (Cambridge, England : 2003) 41 (2012) 9019–9022; doi:10.1039/c2dt30384a

data_7019746
_publ_section_title
;
 Novel H(2) activation by a tris[3,5-bis(trifluoromethyl)phenyl]borane
 frustrated Lewis pair.
;
_journal_issue                   30
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9019
_journal_page_last               9022
_journal_paper_doi               10.1039/c2dt30384a
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety         'C48 H19 B2 F36, C9 H20 N, C4 H10 O'
_chemical_formula_sum            'C61 H49 B2 F36 N O'
_chemical_formula_weight         1517.63
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.233(4)
_cell_angle_beta                 92.367(4)
_cell_angle_gamma                100.933(4)
_cell_formula_units_Z            2
_cell_length_a                   12.0325(5)
_cell_length_b                   15.7928(8)
_cell_length_c                   17.3620(9)
_cell_measurement_reflns_used    5277
_cell_measurement_temperature    173
_cell_measurement_theta_max      28.4636
_cell_measurement_theta_min      3.0974
_cell_volume                     3236.4(3)
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd'
_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean 15.9825
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.803
_diffrn_measurement_device_type  'OD Xcalibur 3'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0305
_diffrn_reflns_av_sigmaI/netI    0.0593
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            24009
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         28.53
_diffrn_reflns_theta_min         3.10
_exptl_absorpt_coefficient_mu    0.164
_exptl_absorpt_correction_T_max  0.979
_exptl_absorpt_correction_T_min  0.961
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug 3 2011,13:03:54)
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    1.557
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       tablets
_exptl_crystal_F_000             1528
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.564
_refine_diff_density_min         -0.491
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1009
_refine_ls_number_reflns         13209
_refine_ls_number_restraints     343
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.1380
_refine_ls_R_factor_gt           0.0822
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1179P)^2^+2.2360P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2189
_refine_ls_wR_factor_ref         0.2509
_reflns_number_gt                7684
_reflns_number_total             13209
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt30384a.txt
_cod_data_source_block           2.Et2O
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7019746