Frustrated Lewis Pair Behavior of Intermolecular Amine/B(C6F5)3Pairs
Voss, Tanja; Mahdi, Tayseer; Otten, Edwin; Fröhlich, Roland; Kehr, Gerald; Stephan, Douglas W.; Erker, Gerhard; Organometallics 31 (2012) 2367–; doi:10.1021/om300017u

data_4076555
_publ_section_title
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 Frustrated Lewis Pair Behavior of Intermolecular Amine/B(C6F5)3Pairs
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_journal_issue                   6
_journal_name_full               Organometallics
_journal_page_first              2367
_journal_paper_doi               10.1021/om300017u
_journal_volume                  31
_journal_year                    2012
_chemical_formula_sum            'C37 H35 B F15 N2 O2'
_chemical_formula_weight         835.48
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 109.498(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.0642(17)
_cell_length_b                   12.3370(14)
_cell_length_c                   21.279(2)
_cell_measurement_temperature    150(2)
_cell_volume                     3727.9(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.1293
_diffrn_reflns_av_sigmaI/netI    0.1457
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            58455
_diffrn_reflns_theta_full        27.55
_diffrn_reflns_theta_max         27.55
_diffrn_reflns_theta_min         1.94
_exptl_absorpt_coefficient_mu    0.143
_exptl_absorpt_correction_T_max  0.9859
_exptl_absorpt_correction_T_min  0.9720
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.489
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1708
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.445
_refine_diff_density_min         -0.268
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.964
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     526
_refine_ls_number_reflns         8566
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.964
_refine_ls_R_factor_all          0.2101
_refine_ls_R_factor_gt           0.0679
_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^)+(0.1040P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1590
_refine_ls_wR_factor_ref         0.2212
_reflns_number_gt                3321
_reflns_number_total             8566
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om300017u_si_003.cif
_cod_data_source_block           eo024_0m
_cod_original_cell_volume        3727.8(7)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4076555