Highly proton conductive nanoporous coordination polymers with sulfonic acid groups on the pore surface
Padmini Ramaswamy; Ryotaro Matsuda; Wataru Kosaka; George Akiyama; Hyung Joon Jeon; Susumu Kitagawa; Chem.Commun. 50 (2014) 1144–; doi:10.1039/c3cc47980c

data_7110338
_publ_section_title
;
 Highly proton conductive nanoporous coordination polymers with sulfonic
 acid groups on the pore surface
;
_journal_name_full               Chem.Commun.
_journal_page_first              1144
_journal_paper_doi               10.1039/c3cc47980c
_journal_volume                  50
_journal_year                    2014
_chemical_formula_sum            'C10.25 H10 N1.25 O5.5 S0.75 Zn0.75'
_chemical_formula_weight         311.77
_chemical_name_common            zincsulfoisophthalate
_chemical_name_systematic
;
 ?
;
_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                 105.64(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   17.614(4)
_cell_length_b                   21.916(4)
_cell_length_c                   18.046(4)
_cell_measurement_reflns_used    6439
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.20
_cell_volume                     6708(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.942
_diffrn_measured_fraction_theta_max 0.942
_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  0.1610
_diffrn_reflns_av_sigmaI/netI    0.2051
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            41448
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.20
_exptl_absorpt_coefficient_mu    1.221
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6696
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS;Sheldrick,1996
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.235
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate-like
_exptl_crystal_F_000             2540
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.089
_refine_diff_density_min         -0.622
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.951
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     667
_refine_ls_number_reflns         11139
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.951
_refine_ls_R_factor_all          0.1136
_refine_ls_R_factor_gt           0.0866
_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^)+(0.0537P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1865
_refine_ls_wR_factor_ref         0.2030
_reflns_number_gt                6439
_reflns_number_total             11139
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc47980c.txt
_cod_data_source_block           CompoundIII
_cod_original_cell_volume        6709(2)
_cod_original_sg_symbol_H-M      P21/c
_cod_original_formula_sum        'C10.25 H10 N1.25 O5.50 S0.75 Zn0.75'
_cod_database_code               7110338