1,4-Dibenzyl-1,4-diazoniabicyclo[2.2.2]octane bis(trifluoromethanesulfonate)
Chen, Chungang; Zhang, Yan; Acta Crystallographica Section E 63 (2007) o4464–o4464; doi:10.1107/S1600536807052063

data_2215949
_publ_section_title
;
 1,4-Dibenzyl-1,4-diazoniabicyclo[2.2.2]octane
 bis(trifluoromethanesulfonate)
;
_journal_coeditor_code           HB2583
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4464
_journal_page_last               o4464
_journal_paper_doi               10.1107/S1600536807052063
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C20 H26 N2 2+ , 2C F3 O3 S -'
_chemical_formula_moiety         'C20 H26 N2 2+ , 2C F3 O3 S -'
_chemical_formula_sum            'C22 H26 F6 N2 O6 S2'
_chemical_formula_weight         592.57
_chemical_name_systematic
;
1,4-Dibenzyl-1,4-diazoniabicyclo[2.2.2]octane bis(trifluoromethanesulfonate)
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.759(3)
_cell_length_b                   14.334(3)
_cell_length_c                   26.195(6)
_cell_measurement_reflns_used    1753
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      19.60
_cell_measurement_theta_min      2.57
_cell_volume                     5166(2)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  'SHELXTL (Bruker, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART 1K CCD'
_diffrn_measurement_method       \w
_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  0.1485
_diffrn_reflns_av_sigmaI/netI    0.1097
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            24969
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.55
_exptl_absorpt_coefficient_mu    0.291
_exptl_absorpt_correction_T_max  0.972
_exptl_absorpt_correction_T_min  0.950
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.524
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2448
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.293
_refine_diff_density_min         -0.272
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     399
_refine_ls_number_reflns         4560
_refine_ls_number_restraints     144
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.1772
_refine_ls_R_factor_gt           0.0592
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.07P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1246
_refine_ls_wR_factor_ref         0.1730
_reflns_number_gt                1952
_reflns_number_total             4560
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb2583.cif
_cod_data_source_block           I
_cod_database_code               2215949
_cod_database_fobs_code          2215949