Frustrated Lewis pairs derived from N-heterocyclic carbenes and Lewis acids
Chase, Preston A.; Gille, Austin L.; Gilbert, Thomas M.; Stephan, Douglas W.; Dalton Transactions  (2009) 7179–; doi:10.1039/b908737k

data_7002013
_publ_section_title
;
 Frustrated Lewis pairs derived from N-heterocyclic carbenes and Lewis
 acids
;
_journal_issue                   35
_journal_name_full               'Dalton Transactions'
_journal_page_first              7179
_journal_paper_doi               10.1039/b908737k
_journal_year                    2009
_chemical_formula_sum            'C23.5 H13.5 B F15 N'
_chemical_formula_weight         605.66
_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                72.8740(10)
_cell_angle_beta                 74.3570(10)
_cell_angle_gamma                85.354(2)
_cell_formula_units_Z            4
_cell_length_a                   10.7771(12)
_cell_length_b                   12.3780(14)
_cell_length_c                   19.156(2)
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      2.0
_cell_volume                     2351.6(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0662
_diffrn_reflns_av_sigmaI/netI    0.0979
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            22668
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.96
_exptl_absorpt_coefficient_mu    0.183
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.841584
_exptl_absorpt_correction_type   empirical
_exptl_crystal_density_diffrn    1.711
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1206
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.565
_refine_diff_density_min         -0.259
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.820
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     730
_refine_ls_number_reflns         8258
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.820
_refine_ls_R_factor_all          0.1179
_refine_ls_R_factor_gt           0.0533
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1231
_refine_ls_wR_factor_ref         0.1597
_reflns_number_gt                4504
_reflns_number_total             8258
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b908737k.txt
_cod_data_source_block           Et2NHB(C6F5)3.0.5(C6H14)
_cod_original_cell_volume        2351.7(5)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C23.50 H13.50 B F15 N'
_cod_database_code               7002013