3,3'-Di-<i>n</i>-propyl-1,1'-(1,3-phenylenedimethylene)di(1<i>H</i>-imidazol-3-ium) bis(hexafluorophosphate)
Haque, Rosenani A.; Nasri, S. Fatimah; Rosli, Mohd Mustaqim; Fun, Hoong-Kun; Acta Crystallographica Section E 68 (2012) o2153–; doi:10.1107/S1600536812026955

data_2235547
_publ_section_title
;
 3,3'-Di-<i>n</i>-propyl-1,1'-(1,3-phenylenedimethylene)di(1<i>H</i>-imidazol-3-ium)
 bis(hexafluorophosphate)
;
_journal_coeditor_code           LH5488
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2153
_journal_paper_doi               10.1107/S1600536812026955
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C20 H28 N4 2+, 2P F6 -'
_chemical_formula_moiety         'C20 H28 N4 2+, 2(F6 P -)'
_chemical_formula_sum            'C20 H28 F12 N4 P2'
_chemical_formula_weight         614.40
_chemical_name_systematic
;
3,3'-Di-<i>n</i>-propyl-1,1'-(1,3-phenylenedimethylene)di(1<i>H</i>-
imidazol-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                86.1570(10)
_cell_angle_beta                 80.917(2)
_cell_angle_gamma                88.946(2)
_cell_formula_units_Z            2
_cell_length_a                   7.2623(2)
_cell_length_b                   11.3926(3)
_cell_length_c                   15.9191(4)
_cell_measurement_reflns_used    5331
_cell_measurement_temperature    100.0(10)
_cell_measurement_theta_max      29.96
_cell_measurement_theta_min      2.60
_cell_volume                     1297.61(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      100
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type
;
Bruker SMART APEXII CCD area-detector
;
_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  0.0374
_diffrn_reflns_av_sigmaI/netI    0.0497
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            20758
_diffrn_reflns_theta_full        30.04
_diffrn_reflns_theta_max         30.04
_diffrn_reflns_theta_min         2.14
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.272
_exptl_absorpt_correction_T_max  0.9802
_exptl_absorpt_correction_T_min  0.9161
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.572
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             628
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.596
_refine_diff_density_min         -0.474
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     345
_refine_ls_number_reflns         7499
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0777
_refine_ls_R_factor_gt           0.0508
_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^)+(0.0483P)^2^+0.7762P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1132
_refine_ls_wR_factor_ref         0.1258
_reflns_number_gt                5364
_reflns_number_total             7499
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh5488.cif
_cod_data_source_block           I
_cod_database_code               2235547
_cod_database_fobs_code          2235547