From unsuccessful H2-activation with FLPs containing B(Ohfip)3 to a systematic evaluation of the Lewis acidity of 33 Lewis acids based on fluoride, chloride, hydride and methyl ion affinities.
Böhrer, Hannes; Trapp, Nils; Himmel, Daniel; Schleep, Mario; Krossing, Ingo; Dalton transactions (Cambridge, England : 2003) 44 (2015) 7489–7499; doi:10.1039/c4dt02822h

data_7034427
_publ_section_title
;
 From unsuccessful H2-activation with FLPs containing B(Ohfip)3 to a
 systematic evaluation of the Lewis acidity of 33 Lewis acids based on
 fluoride, chloride, hydride and methyl ion affinities.
;
_journal_issue                   16
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7489
_journal_page_last               7499
_journal_paper_doi               10.1039/c4dt02822h
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C9 H3 B F18 O3, C2 H N'
_chemical_formula_sum            'C11 H4 B F18 N O3'
_chemical_formula_weight         550.96
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      trigonal
_space_group_IT_number           161
_space_group_name_Hall           'R 3 -2"c'
_space_group_name_H-M_alt        'R 3 c :H'
_symmetry_space_group_name_Hall  'R 3 -2"c'
_symmetry_space_group_name_H-M   'R 3 c :H'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2014-05-21 deposited with the CCDC.
2015-03-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   13.079(2)
_cell_length_b                   13.079(2)
_cell_length_c                   18.570(2)
_cell_measurement_temperature    110(2)
_cell_volume                     2751.0(7)
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku Spider'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0372
_diffrn_reflns_av_unetI/netI     0.0264
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            14414
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.445
_diffrn_reflns_theta_min         3.115
_diffrn_source                   'Sealed Tube'
_exptl_absorpt_coefficient_mu    0.257
_exptl_crystal_density_diffrn    1.995
_exptl_crystal_F_000             1608
_refine_diff_density_max         0.171
_refine_diff_density_min         -0.156
_refine_diff_density_rms         0.035
_refine_ls_abs_structure_details
;
 Flack x determined using 643 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.1(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     109
_refine_ls_number_reflns         1399
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0262
_refine_ls_R_factor_gt           0.0246
_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^)+(0.0266P)^2^+1.8420P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0596
_refine_ls_wR_factor_ref         0.0607
_reflns_Friedel_coverage         0.987
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                1338
_reflns_number_total             1399
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4dt02822h2.cif
_cod_data_source_block           r3c
_cod_depositor_comments
'Adding full bibliography for 7034426--7034427.cif.'
_cod_original_cell_volume        2751.0(10)
_cod_database_code               7034427
_shelxl_version_number           2014-3
_shelx_res_checksum              46157