Bridged heterocyclium dicationic closo-icosahedral perfluoroborane, borane, and carborane salts via aqueous, open-air benchtop synthesis.
Shackelford, Scott A.; Belletire, John L.; Boatz, Jerry A.; Schneider, Stefan; Wheaton, Amanda K.; Wight, Brett A.; Ammon, Herman L.; Peryshkov, Dmitry V.; Strauss, Steven H.; Organic letters 12 (2010) 2714–2717; doi:10.1021/ol100752y

data_1502990
_publ_section_title
;
 Bridged heterocyclium dicationic closo-icosahedral perfluoroborane,
 borane, and carborane salts via aqueous, open-air benchtop synthesis.
;
_journal_issue                   12
_journal_name_full               'Organic letters'
_journal_page_first              2714
_journal_page_last               2717
_journal_paper_doi               10.1021/ol100752y
_journal_volume                  12
_journal_year                    2010
_chemical_formula_sum            'C8 H12 B12 F12 N8'
_chemical_formula_weight         577.98
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.0660(13)
_cell_length_b                   14.6477(12)
_cell_length_c                   17.8123(12)
_cell_measurement_temperature    296(2)
_cell_volume                     4452.7(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0241
_diffrn_reflns_av_sigmaI/netI    0.0210
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            15709
_diffrn_reflns_theta_full        65.21
_diffrn_reflns_theta_max         65.21
_diffrn_reflns_theta_min         4.69
_exptl_absorpt_coefficient_mu    1.542
_exptl_absorpt_correction_T_max  0.753
_exptl_absorpt_correction_T_min  0.643
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.724
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2272
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.356
_refine_diff_density_min         -0.365
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     377
_refine_ls_number_reflns         3670
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0630
_refine_ls_R_factor_gt           0.0468
_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^)+(0.0931P)^2^+0.7257P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1313
_refine_ls_wR_factor_ref         0.1444
_reflns_number_gt                2768
_reflns_number_total             3670
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol100752y_si_002.cif
_cod_data_source_block           1AT2BYBF
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               1502990