"Inverse" Frustrated Lewis Pairs‒Activation of Dihydrogen with Organosuperbases and Moderate to Weak Lewis Acids.
Mummadi, Suresh; Unruh, Daniel K.; Zhao, Jiyang; Li, Shuhua; Krempner, Clemens; Journal of the American Chemical Society 138 (2016) 3286–3289; doi:10.1021/jacs.5b13545

data_4130075
_publ_section_title
;
 &quot;Inverse&quot; Frustrated Lewis Pairs--Activation of Dihydrogen with
 Organosuperbases and Moderate to Weak Lewis Acids.
;
_journal_issue                   10
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3286
_journal_page_last               3289
_journal_paper_doi               10.1021/jacs.5b13545
_journal_volume                  138
_journal_year                    2016
_chemical_absolute_configuration ad
_chemical_formula_sum            'C26.45 H57.09 B N4 O0.86 P'
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_space_group_name_Hall           'P 2ac 2ab 3'
_space_group_name_H-M_alt        'P 21 3'
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_symmetry_Int_Tables_number      198
_symmetry_space_group_name_Hall  'P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P 21 3'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             2015-03-09T16:43:22-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
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_cell_angle_beta                 90
_cell_angle_gamma                90
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_cell_length_b                   14.2996(9)
_cell_length_c                   14.2996(9)
_cell_measurement_reflns_used    9927
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.46
_cell_measurement_theta_min      2.47
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_computing_cell_refinement       'Bruker SAINT'
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_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0378
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_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
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_diffrn_reflns_limit_l_min       -18
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_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 1
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.099
_diffrn_reflns_theta_min         2.014
_exptl_absorpt_coefficient_mu    0.118
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6702
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.106
_exptl_crystal_description       blocky
_exptl_crystal_F_000             1086
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.32
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_refine_diff_density_max         0.252
_refine_diff_density_min         -0.258
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_refine_ls_abs_structure_details
;
 Flack x determined using 802 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.05(4)
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     175
_refine_ls_number_reflns         2157
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0496
_refine_ls_R_factor_gt           0.0428
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0704P)^2^+0.6675P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1142
_refine_ls_wR_factor_ref         0.1209
_reflns_number_gt                1924
_reflns_number_total             2157
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja5b13545_si_002.cif
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_cod_original_cell_volume        2924.0(6)
_cod_database_code               4130075
_shelx_estimated_absorpt_t_min   0.949
_shelx_estimated_absorpt_t_max   0.981
_shelx_res_checksum              68852
_shelx_hkl_checksum              78421
_shelx_fab_checksum              29156