Protic ionic liquid and ionic melts prepared from methanesulfonic acid and 1H-1,2,4-triazole as high temperature PEMFC electrolytes
Luo, Jiangshui; Hu, Jin; Saak, Wolfgang; Beckhaus, Rüdiger; Wittstock, Gunther; Vankelecom, Ivo F. J.; Agert, Carsten; Conrad, Olaf; Journal of Materials Chemistry 21 (2011) 10426–; doi:10.1039/c0jm04306k

data_7206168
_publ_section_title
;
 Protic ionic liquid and ionic melts prepared from methanesulfonic acid
 and 1H-1,2,4-triazole as high temperature PEMFC electrolytes
;
_journal_issue                   28
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              10426
_journal_paper_doi               10.1039/c0jm04306k
_journal_volume                  21
_journal_year                    2011
_chemical_formula_sum            'C3 H7 N3 O3 S'
_chemical_formula_weight         165.18
_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                 95.212(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.4497(4)
_cell_length_b                   7.4823(7)
_cell_length_c                   16.7814(13)
_cell_measurement_reflns_used    3078
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      56.6
_cell_measurement_theta_min      6.0
_cell_volume                     681.45(10)
_computing_cell_refinement       'IPDS (Stoe, 1999)'
_computing_data_collection       'IPDS (Stoe, 1999)'
_computing_data_reduction        'XRED (Stoe, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELX-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.948
_diffrn_measured_fraction_theta_max 0.948
_diffrn_measurement_device_type  'imaging plate'
_diffrn_measurement_method       phi-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  0.0477
_diffrn_reflns_av_sigmaI/netI    0.0475
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            7990
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         4.29
_exptl_absorpt_coefficient_mu    0.427
_exptl_absorpt_correction_T_max  0.9831
_exptl_absorpt_correction_T_min  0.9008
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.610
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             344
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.297
_refine_diff_density_min         -0.269
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.881
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     113
_refine_ls_number_reflns         1608
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.881
_refine_ls_R_factor_all          0.0466
_refine_ls_R_factor_gt           0.0273
_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^)+(0.0299P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0540
_refine_ls_wR_factor_ref         0.0574
_reflns_number_gt                1143
_reflns_number_total             1608
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0jm04306k.txt
_cod_data_source_block           TRAMS12
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7206168