High Proton Conductivity by a Metal-Organic Framework Incorporating Zn8O Clusters with Aligned Imidazolium Groups Decorating the Channels
Susan Sen; Nisanth N. Nair; Teppei Yamada; Hiroshi Kitagawa; Parimal K. Bharadwaj; Journal of the American Chemical Society 134 (2012) 19432–19437; doi:10.1021/ja3076378

data_4118922
_publ_section_title
;
 High Proton Conductivity by a Metal-Organic Framework Incorporating Zn8O
 Clusters with Aligned Imidazolium Groups Decorating the Channels
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              19432
_journal_page_last               19437
_journal_paper_doi               10.1021/ja3076378
_journal_volume                  134
_journal_year                    2012
_chemical_formula_moiety         'C222 H168 N30 O55 Zn8, 2(N O3), 6(O)'
_chemical_formula_sum            'C222 H168 N32 O67 Zn8'
_chemical_formula_weight         4879.01
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 90.000(5)
_cell_angle_gamma                120.000(5)
_cell_formula_units_Z            3
_cell_length_a                   23.102(5)
_cell_length_b                   23.102(5)
_cell_length_c                   59.977(5)
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.4
_cell_measurement_theta_min      2.0
_cell_volume                     27721(9)
_computing_cell_refinement       'SAINT 6.45 ( Bruker, 2003)'
_computing_data_collection       'SMART 5.628 (Bruker, 2003)'
_computing_data_reduction        'SAINT 6.45  (Bruker, 2003)'
_computing_molecular_graphics    'Diamond 2.1e'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR-97
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       /w-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.1147
_diffrn_reflns_av_sigmaI/netI    0.1262
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       79
_diffrn_reflns_limit_l_min       -68
_diffrn_reflns_number            61186
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.36
_diffrn_reflns_theta_min         1.98
_exptl_absorpt_coefficient_mu    0.566
_exptl_absorpt_correction_T_max  0.9148
_exptl_absorpt_correction_T_min  0.9049
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABAS 2.10 (Bruker 2003)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.877
_exptl_crystal_description       flake
_exptl_crystal_F_000             7500
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.16
_platon_squeeze_details
;
;
_refine_diff_density_max         1.725
_refine_diff_density_min         -0.560
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.885
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     504
_refine_ls_number_reflns         15219
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.885
_refine_ls_R_factor_all          0.1372
_refine_ls_R_factor_gt           0.0846
_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^)+(0.1141P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2255
_refine_ls_wR_factor_ref         0.2500
_reflns_number_gt                6964
_reflns_number_total             15219
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja3076378_si_002.cif
_cod_data_source_block           Compound1
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               4118922