3,5-Bis(3-butylimidazolium-1-ylmethyl)toluene bis(hexafluorophosphate)
Haque, Rosenani A.; Washeel, Abbas; Teoh, Siang Guan; Quah, Ching Kheng; Fun, Hoong-Kun; Acta Crystallographica Section E 66 (2010) o2797–o2798; doi:10.1107/S1600536810040055

data_2227796
_publ_section_title
;
 3,5-Bis(3-butylimidazolium-1-ylmethyl)toluene bis(hexafluorophosphate)
;
_journal_coeditor_code           LH5143
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2797
_journal_page_last               o2798
_journal_paper_doi               10.1107/S1600536810040055
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C23 H34 N4 2+, 2P F6 -'
_chemical_formula_moiety         'C23 H34 N4 2+, 2(F6 P -)'
_chemical_formula_sum            'C23 H34 F12 N4 P2'
_chemical_formula_weight         656.48
_chemical_name_common
;
3-butyl-1-({3-[(3-butylimidazol-1-ium-1-yl)methyl]-5-
methylphenyl}methyl)imidazol-1-ium bis(hexafluoridophosphate)
3,5-Bis(3-butylimidazolium-1-ylmethyl)toluene bis(hexafluorophosphate)
;
_chemical_name_systematic
;
3,3'-Dibutyl-1,1'-(5-methyl-<i>m</i>-phenylenedimethylene)diimidazol-1-ium
bis(hexafluoridophosphate)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 102.4160(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.62070(10)
_cell_length_b                   11.18010(10)
_cell_length_c                   27.9277(3)
_cell_measurement_reflns_used    9893
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      32.17
_cell_measurement_theta_min      2.17
_cell_volume                     2933.66(5)
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0402
_diffrn_reflns_av_sigmaI/netI    0.0393
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            45569
_diffrn_reflns_theta_full        32.26
_diffrn_reflns_theta_max         32.26
_diffrn_reflns_theta_min         1.97
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.246
_exptl_absorpt_correction_T_max  0.9666
_exptl_absorpt_correction_T_min  0.8901
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.486
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1352
_exptl_crystal_size_max          0.485
_exptl_crystal_size_mid          0.198
_exptl_crystal_size_min          0.139
_refine_diff_density_max         0.393
_refine_diff_density_min         -0.263
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     448
_refine_ls_number_reflns         10399
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0734
_refine_ls_R_factor_gt           0.0461
_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^)+(0.0569P)^2^+0.5709P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1101
_refine_ls_wR_factor_ref         0.1222
_reflns_number_gt                7294
_reflns_number_total             10399
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh5143.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2227796
_cod_database_fobs_code          2227796