1,1',2,2'-Tetramethyl-3,3'-(<i>p</i>-phenylenedimethylene)diimidazol-1-ium bis(trifluoromethanesulfonate)
Subramaniam, Puvaneswary; Alias, Yatimah; Chandrasekaram, Kumuthini; Acta Crystallographica Section E 66 (2010) o2455–; doi:10.1107/S1600536810033490

data_2227593
_publ_section_title
;
 1,1',2,2'-Tetramethyl-3,3'-(<i>p</i>-phenylenedimethylene)diimidazol-1-ium
 bis(trifluoromethanesulfonate)
;
_journal_coeditor_code           HG2702
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2455
_journal_paper_doi               10.1107/S1600536810033490
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C18 H24 N4 2+, 2C F3 O3 S -'
_chemical_formula_moiety         'C18 H24 N4 2+, 2(C F3 O3 S -)'
_chemical_formula_sum            'C20 H24 F6 N4 O6 S2'
_chemical_formula_weight         594.55
_chemical_name_systematic
;
1,1',2,2'-Tetramethyl-3,3'-(<i>p</i>-phenylenedimethylene)diimidazol-1-ium
bis(trifluoromethanesulfonate)
;
_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                89.9460(10)
_cell_angle_beta                 76.6530(10)
_cell_angle_gamma                75.2130(10)
_cell_formula_units_Z            1
_cell_length_a                   7.30540(10)
_cell_length_b                   8.0645(2)
_cell_length_c                   11.3548(2)
_cell_measurement_reflns_used    1992
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.98
_cell_measurement_theta_min      2.62
_cell_volume                     628.14(2)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEXII 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  0.0214
_diffrn_reflns_av_sigmaI/netI    0.0318
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5105
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         1.85
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.301
_exptl_absorpt_correction_T_max  0.9881
_exptl_absorpt_correction_T_min  0.9124
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.572
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             306
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.325
_refine_diff_density_min         -0.367
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.163
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     174
_refine_ls_number_reflns         2273
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.163
_refine_ls_R_factor_all          0.0487
_refine_ls_R_factor_gt           0.0415
_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^)+(0.0241P)^2^+1.0056P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0990
_refine_ls_wR_factor_ref         0.1025
_reflns_number_gt                1982
_reflns_number_total             2273
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            hg2702.cif
_cod_data_source_block           I
_cod_database_code               2227593
_cod_database_fobs_code          2227593