Imidazolium-based ionic liquid salts: 3,3'-dimethyl-1,1'-(1,4-phenylenedimethylene)diimidazolium bis(tetrafluoroborate) and 3,3'-di-<i>n</i>-butyl-1,1'-(1,4-phenylenedimethylene)diimidazolium bis(trifluoromethanesulfonate)
Ganesan, Kilivelu; Alias, Yatimah; Ng, Seik Weng; Acta Crystallographica Section C 64 (2008) o478–o480; doi:10.1107/S0108270108023111

data_2016779
_publ_section_title
;
 Imidazolium-based ionic liquid salts:
 3,3'-dimethyl-1,1'-(1,4-phenylenedimethylene)diimidazolium
 bis(tetrafluoroborate) and
 3,3'-di-<i>n</i>-butyl-1,1'-(1,4-phenylenedimethylene)diimidazolium
 bis(trifluoromethanesulfonate)
;
_journal_coeditor_code           SK3257
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o478
_journal_page_last               o480
_journal_paper_doi               10.1107/S0108270108023111
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C16 H20 N4 2+, 2B F4 -'
_chemical_formula_moiety         'C16 H20 N4 2+, 2(B F4 -)'
_chemical_formula_sum            'C16 H20 B2 F8 N4'
_chemical_formula_weight         441.98
_chemical_name_systematic
;
3,3'-dimethyl-1,1'-(1,4-phenylenedimethylene)di-1<i>H</i>-imidazolium
bis(tetrafluoroborate)
;
_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                 92.806(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   4.9517(2)
_cell_length_b                   12.8674(5)
_cell_length_c                   15.2828(6)
_cell_measurement_reflns_used    1143
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      21.1
_cell_measurement_theta_min      3.1
_cell_volume                     972.58(7)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  'publCIF (Westrip, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       \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  0.0753
_diffrn_reflns_av_sigmaI/netI    0.0838
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            8044
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.07
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.144
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.509
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             452
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.239
_refine_diff_density_min         -0.297
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     137
_refine_ls_number_reflns         2231
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0970
_refine_ls_R_factor_gt           0.0496
_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^)+(0.0322P)^2^+0.1741P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1015
_refine_ls_wR_factor_ref         0.1203
_reflns_number_gt                1364
_reflns_number_total             2231
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk3257.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2016779
_cod_database_fobs_code          2016779