Mesomorphic and ion conducting properties of dialkyl(1,4-phenylene)diimidazolium salts
Noujeim, Nadim; Samsam, Salim; Eberlin, Ludovic; Sanon, Samantha H.; Rochefort, Dominic; Schmitzer, Andreea R.; Soft Matter 8 (2012) 10914–; doi:10.1039/c2sm26213d

data_1515349
_publ_section_title
;
 Mesomorphic and ion conducting properties of
 dialkyl(1,4-phenylene)diimidazolium salts
;
_journal_issue                   42
_journal_name_full               'Soft Matter'
_journal_page_first              10914
_journal_paper_doi               10.1039/c2sm26213d
_journal_volume                  8
_journal_year                    2012
_chemical_formula_sum            'C40 H58 F12 N6 O8 S4'
_chemical_formula_weight         1107.16
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_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                79.0000(10)
_cell_angle_beta                 89.2430(10)
_cell_angle_gamma                81.1210(10)
_cell_formula_units_Z            2
_cell_length_a                   5.89260(10)
_cell_length_b                   17.4576(5)
_cell_length_c                   25.4302(7)
_cell_measurement_temperature    200(2)
_cell_volume                     2536.83(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0383
_diffrn_reflns_av_sigmaI/netI    0.0171
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            65850
_diffrn_reflns_theta_full        72.56
_diffrn_reflns_theta_max         72.56
_diffrn_reflns_theta_min         1.77
_exptl_absorpt_coefficient_mu    2.599
_exptl_absorpt_correction_T_max  0.7631
_exptl_absorpt_correction_T_min  0.6966
_exptl_crystal_density_diffrn    1.449
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1152
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.076
_refine_diff_density_min         -0.902
_refine_diff_density_rms         0.176
_refine_ls_extinction_coef       0.020(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.952
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     686
_refine_ls_number_reflns         9763
_refine_ls_number_restraints     108
_refine_ls_restrained_S_all      1.953
_refine_ls_R_factor_all          0.1116
_refine_ls_R_factor_gt           0.1037
_refine_ls_shift/su_max          2.223
_refine_ls_shift/su_mean         0.129
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4059
_refine_ls_wR_factor_ref         0.4209
_reflns_number_gt                7954
_reflns_number_total             9763
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2sm26213d.txt
_cod_data_source_block           schm48
_cod_database_code               1515349