3,3'-Diallyl-1,1'-[<i>o</i>-phenylenebis(methylene)]diimidazol-3-ium bis(hexafluorophosphate)
Haque, Rosenani A.; Ghdhayeb, Mohammed Z.; Hemamalini, Madhukar; Fun, Hoong-Kun; Acta Crystallographica Section E 67 (2011) o2529–o2530; doi:10.1107/S160053681103474X

data_2231530
_publ_section_title
;
 3,3'-Diallyl-1,1'-[<i>o</i>-phenylenebis(methylene)]diimidazol-3-ium
 bis(hexafluorophosphate)
;
_journal_coeditor_code           HB6386
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2529
_journal_page_last               o2530
_journal_paper_doi               10.1107/S160053681103474X
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C20 H24 N4 2+, 2P F6 -'
_chemical_formula_moiety         'C20 H24 N4 2+, 2(F6 P -)'
_chemical_formula_sum            'C20 H24 F12 N4 P2'
_chemical_formula_weight         610.37
_chemical_name_systematic
;
3,3'-Diallyl-1,1'-[<i>o</i>-phenylenebis(methylene)]diimidazol-3-ium
bis(hexafluorophosphate)
;
_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                101.8100(10)
_cell_angle_beta                 94.6030(10)
_cell_angle_gamma                91.4240(10)
_cell_formula_units_Z            2
_cell_length_a                   7.3151(3)
_cell_length_b                   12.4913(4)
_cell_length_c                   13.8569(5)
_cell_measurement_reflns_used    9808
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      35.05
_cell_measurement_theta_min      2.47
_cell_volume                     1234.27(8)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
'SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.00(10)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEXII DUO CCD'
_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  0.0163
_diffrn_reflns_av_sigmaI/netI    0.0160
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            38348
_diffrn_reflns_theta_full        35.06
_diffrn_reflns_theta_max         35.06
_diffrn_reflns_theta_min         2.47
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.285
_exptl_absorpt_correction_T_max  0.874
_exptl_absorpt_correction_T_min  0.801
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.642
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             620
_exptl_crystal_size_max          0.82
_exptl_crystal_size_mid          0.61
_exptl_crystal_size_min          0.48
_refine_diff_density_max         1.452
_refine_diff_density_min         -0.905
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     368
_refine_ls_number_reflns         10789
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0560
_refine_ls_R_factor_gt           0.0494
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0703P)^2^+0.8687P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1366
_refine_ls_wR_factor_ref         0.1422
_reflns_number_gt                9422
_reflns_number_total             10789
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb6386.cif
_cod_data_source_block           I
_cod_database_code               2231530
_cod_database_fobs_code          2231530