Silica ionogels for proton transport
Delahaye, Emilie; Göbel, Ronald; Löbbicke, Ruben; Guillot, Régis; Sieber, Christoph; Taubert, Andreas; Journal of Materials Chemistry 22 (2012) 17140–; doi:10.1039/c2jm00037g

data_7208411
_publ_section_title
;
 Silica ionogels for proton transport
;
_journal_issue                   33
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              17140
_journal_paper_doi               10.1039/c2jm00037g
_journal_volume                  22
_journal_year                    2012
_chemical_formula_moiety         '2(C7 H12.5 N2 O3 S1), 2(C7 H7.5 O3 S1)'
_chemical_formula_sum            'C28 H40 N4 O12 S4'
_chemical_formula_weight         752.92
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 103.6130(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.8902(3)
_cell_length_b                   38.4841(12)
_cell_length_c                   10.2135(3)
_cell_measurement_reflns_used    9887
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      29.98
_cell_measurement_theta_min      2.74
_cell_volume                     3396.19(19)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.934
_diffrn_measured_fraction_theta_max 0.884
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0390
_diffrn_reflns_av_sigmaI/netI    0.0326
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       55
_diffrn_reflns_limit_k_min       -55
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            58561
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         30.59
_diffrn_reflns_theta_min         2.12
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              'kappa X8 APEX II Bruker ICMMO'
_exptl_absorpt_coefficient_mu    0.347
_exptl_absorpt_correction_T_max  0.9941
_exptl_absorpt_correction_T_min  0.9427
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.472
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1584
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.321
_refine_diff_density_min         -0.368
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     439
_refine_ls_number_reflns         9232
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0729
_refine_ls_R_factor_gt           0.0433
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0440P)^2^+1.7239P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0971
_refine_ls_wR_factor_ref         0.1100
_reflns_number_gt                6451
_reflns_number_total             9232
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2jm00037g.txt
_cod_data_source_block           1412GuillotICMMO
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7208411