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_7002014
_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            'C35 H27 B F15 N3'
_chemical_formula_weight         785.41
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 109.055(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   18.552(2)
_cell_length_b                   18.677(2)
_cell_length_c                   22.029(2)
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      2.0
_cell_volume                     7214.7(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.1676
_diffrn_reflns_av_sigmaI/netI    0.1320
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            34157
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.59
_exptl_absorpt_coefficient_mu    0.139
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.691455
_exptl_absorpt_correction_type   empirical
_exptl_crystal_density_diffrn    1.446
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3184
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.632
_refine_diff_density_min         -0.376
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.919
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     497
_refine_ls_number_reflns         6356
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      0.928
_refine_ls_R_factor_all          0.2216
_refine_ls_R_factor_gt           0.0769
_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^)+(0.1570P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1999
_refine_ls_wR_factor_ref         0.2980
_reflns_number_gt                2222
_reflns_number_total             6363
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b908737k.txt
_cod_data_source_block           '[tBu2N2C3H3][PhNHB(C6F5)3]'
_cod_original_cell_volume        7215.1(13)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7002014