Reaction of the 1,8-Bis(diphenylmethylium)naphthalenediyl Dication with Fluoride: Formation of a Cation Containing a C-F→C Bridge
Huadong Wang; Charles Edwin Webster; Lisa M. Pérez; Michael B. Hall; François P. Gabbaï; Journal of the American Chemical Society 126 (2004) 8189–8196; doi:10.1021/ja048501y

data_4112729
_publ_section_title
;
 Reaction of the 1,8-Bis(diphenylmethylium)naphthalenediyl Dication with
 Fluoride: Formation of a Cation Containing a C-F\\rightarrowC Bridge
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8189
_journal_page_last               8196
_journal_paper_doi               10.1021/ja048501y
_journal_volume                  126
_journal_year                    2004
_chemical_formula_sum            'C36 H26 B F5'
_chemical_formula_weight         564.38
_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                110.71(3)
_cell_angle_beta                 104.54(3)
_cell_angle_gamma                95.19(3)
_cell_formula_units_Z            2
_cell_length_a                   10.190(2)
_cell_length_b                   10.273(2)
_cell_length_c                   14.506(3)
_cell_measurement_temperature    110(2)
_cell_volume                     1347.7(6)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker P4'
_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  0.0197
_diffrn_reflns_av_sigmaI/netI    0.0329
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5824
_diffrn_reflns_theta_full        23.29
_diffrn_reflns_theta_max         23.29
_diffrn_reflns_theta_min         2.11
_exptl_absorpt_coefficient_mu    0.103
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.609492
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_density_diffrn    1.391
_exptl_crystal_F_000             584
_exptl_crystal_size_max          1.10
_exptl_crystal_size_mid          0.53
_exptl_crystal_size_min          0.47
_refine_diff_density_max         0.157
_refine_diff_density_min         -0.211
_refine_diff_density_rms         0.038
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         3860
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0389
_refine_ls_R_factor_gt           0.0325
_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^)+(0.0432P)^2^+0.4525P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0821
_refine_ls_wR_factor_ref         0.0868
_reflns_number_gt                3373
_reflns_number_total             3860
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja048501ysi20040315_035736.cif
_cod_data_source_block           1F
_cod_original_cell_volume        1347.7(5)
_cod_database_code               4112729