3,3'-Dibenzyl-1,1'-[naphthalene-1,4-diylbis(methylene)]di(1<i>H</i>-imidazol-3-ium) bis(hexafluorophosphate)
Liu, Chang-Lu; Huang, Kun; Acta Crystallographica Section E 67 (2011) o2343–; doi:10.1107/S1600536811032132

data_2231692
_publ_section_title
;
 3,3'-Dibenzyl-1,1'-[naphthalene-1,4-diylbis(methylene)]di(1<i>H</i>-imidazol-3-ium)
 bis(hexafluorophosphate)
;
_journal_coeditor_code           SU2293
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2343
_journal_paper_doi               10.1107/S1600536811032132
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C32 H30 N4 2+, 2 P F6 -'
_chemical_formula_moiety         'C32 H30 N4 2+, 2(F6 P -)'
_chemical_formula_sum            'C32 H30 F12 N4 P2'
_chemical_formula_weight         760.54
_chemical_name_systematic
;
3-benzyl-1-({4-[(3-benzyl-1H-imidazol-3-ium-1-yl)methyl]naphthalen-
1-yl}methyl)-1H-imidazol-3-ium bis(hexafluorophosphate)
;
_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                 101.1580(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   33.8250(9)
_cell_length_b                   11.6062(3)
_cell_length_c                   17.6986(5)
_cell_measurement_reflns_used    9587
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.46
_cell_measurement_theta_min      2.35
_cell_volume                     6816.8(3)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.0294
_diffrn_reflns_av_sigmaI/netI    0.0276
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5990
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.86
_exptl_absorpt_coefficient_mu    0.223
_exptl_absorpt_correction_T_max  0.9673
_exptl_absorpt_correction_T_min  0.9567
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.482
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             3104
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.433
_refine_diff_density_min         -0.248
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     534
_refine_ls_number_reflns         5990
_refine_ls_number_restraints     106
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0812
_refine_ls_R_factor_gt           0.0665
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0576P)^2^+12.5479P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1543
_refine_ls_wR_factor_ref         0.1631
_reflns_number_gt                4848
_reflns_number_total             5990
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            su2293.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2231692
_cod_database_fobs_code          2231692