3,3'-Dimethyl-1,1'-(methylenedi-<i>p</i>-phenylene)diimidazolium bis(hexafluorophosphate)
Huang, Kun; Zhang, Ping; Qin, Da-Bin; Acta Crystallographica Section E 66 (2010) o2202–o2203; doi:10.1107/S1600536810029727

data_2228004
_publ_section_title
;
 3,3'-Dimethyl-1,1'-(methylenedi-<i>p</i>-phenylene)diimidazolium
 bis(hexafluorophosphate)
;
_journal_coeditor_code           SU2188
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2202
_journal_page_last               o2203
_journal_paper_doi               10.1107/S1600536810029727
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C21 H22 N4 2+, 2P F6 -'
_chemical_formula_moiety         'C21 H22 N4 2+, 2(F6 P -)'
_chemical_formula_sum            'C21 H22 F12 N4 P2'
_chemical_formula_weight         620.37
_chemical_name_systematic
;
3,3'-Dimethyl-1,1'-(methylenedi-<i>p</i>-phenylene)diimidazolium
bis(hexafluorophosphate)
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   11.5645(19)
_cell_length_b                   13.690(2)
_cell_length_c                   31.188(5)
_cell_measurement_reflns_used    17727
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.9
_cell_measurement_theta_min      1.6
_cell_volume                     4937.6(13)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC, 2004)'
_computing_data_collection       'CrystalClear (Rigaku/MSC, 2004)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC, 2004)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure (Rigaku/MSC, 2004)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      113(2)
_diffrn_detector_area_resol_mean 14.63
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku Saturn CCD area-detector'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  multilayer
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0638
_diffrn_reflns_av_sigmaI/netI    0.0603
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            42536
_diffrn_reflns_theta_full        27.91
_diffrn_reflns_theta_max         27.91
_diffrn_reflns_theta_min         1.62
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.287
_exptl_absorpt_correction_T_max  0.9664
_exptl_absorpt_correction_T_min  0.9448
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku/MSC, 2004'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.669
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             2512
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.485
_refine_diff_density_min         -0.527
_refine_ls_abs_structure_details 'Flack (1983), 5268 Friedel pairs'
_refine_ls_abs_structure_Flack   0.50(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     708
_refine_ls_number_reflns         11808
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0663
_refine_ls_R_factor_gt           0.0596
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0571P)^2^+1.7414P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1371
_refine_ls_wR_factor_ref         0.1417
_reflns_number_gt                10632
_reflns_number_total             11808
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            su2188.cif
_cod_data_source_block           I
_cod_database_code               2228004
_cod_database_fobs_code          2228004