3,3'-Diethyl-1,1'-(1,4-phenylenedimethylene)diimidazol-3-ium bis(hexafluorophosphate)
Haque, Rosenani A.; Nasri, S. Fatimah; Rosli, Mohd Mustaqim; Fun, Hoong-Kun; Acta Crystallographica Section E 68 (2012) o2280–; doi:10.1107/S1600536812028966

data_2235495
_publ_section_title
;
 3,3'-Diethyl-1,1'-(1,4-phenylenedimethylene)diimidazol-3-ium
 bis(hexafluorophosphate)
;
_journal_coeditor_code           HB6877
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2280
_journal_paper_doi               10.1107/S1600536812028966
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C18 H24 N4 2+, 2P F6 -'
_chemical_formula_moiety         'C18 H24 N4 2+, 2(F6 P -)'
_chemical_formula_sum            'C18 H24 F12 N4 P2'
_chemical_formula_weight         586.35
_chemical_name_systematic
;
3,3'-Diethyl-1,1'-(1,4-phenylenedimethylene)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                67.9130(10)
_cell_angle_beta                 77.9280(10)
_cell_angle_gamma                67.8370(10)
_cell_formula_units_Z            1
_cell_length_a                   8.5441(5)
_cell_length_b                   8.6018(5)
_cell_length_c                   9.5626(6)
_cell_measurement_reflns_used    3921
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      29.29
_cell_measurement_theta_min      2.31
_cell_volume                     601.25(6)
_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      297(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker APEX DUO CCD'
_diffrn_measurement_method       '\f and \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  0.0183
_diffrn_reflns_av_sigmaI/netI    0.0200
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            12274
_diffrn_reflns_theta_full        31.65
_diffrn_reflns_theta_max         31.65
_diffrn_reflns_theta_min         2.31
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.289
_exptl_absorpt_correction_T_max  0.9659
_exptl_absorpt_correction_T_min  0.9245
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.619
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             298
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.375
_refine_diff_density_min         -0.360
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     228
_refine_ls_number_reflns         3996
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.104
_refine_ls_R_factor_all          0.0708
_refine_ls_R_factor_gt           0.0529
_refine_ls_shift/su_max          0.026
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0870P)^2^+0.1678P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1531
_refine_ls_wR_factor_ref         0.1696
_reflns_number_gt                2968
_reflns_number_total             3996
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb6877.cif
_cod_data_source_block           I
_cod_database_code               2235495
_cod_database_fobs_code          2235495