High proton conductivity at low relative humidity in an anionic Fe-based metal‒organic framework
Tu, Thach N.; Phan, Nghi Q.; Vu, Thanh T.; Nguyen, Ha L.; Cordova, Kyle E.; Furukawa, Hiroyasu; Journal of Materials Chemistry A 4 (2016) 3638–; doi:10.1039/C5TA10467J

data_7236139
_publ_section_title
;
 High proton conductivity at low relative humidity in an anionic Fe-based
 metal--organic framework
;
_journal_issue                   10
_journal_name_full               'Journal of Materials Chemistry A'
_journal_page_first              3638
_journal_paper_doi               10.1039/C5TA10467J
_journal_volume                  4
_journal_year                    2016
_chemical_formula_sum            'C18 H21 Fe2 N2 O14 S2'
_chemical_formula_weight         665.19
_chemical_name_systematic        VNU-15
_space_group_IT_number           70
_space_group_name_Hall           '-F 2uv 2vw'
_space_group_name_H-M_alt        'F d d d :2'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'F d d d :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-12-20 deposited with the CCDC.
2016-01-20 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   16.7581(7)
_cell_length_b                   18.8268(9)
_cell_length_c                   38.9998(18)
_cell_measurement_reflns_used    300
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      67.9142\%
_cell_measurement_theta_min      3.6931\%
_cell_volume                     12304.5(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  BrukerD8Venturediffractometer
_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  0.1476
_diffrn_reflns_av_sigmaI/netI    0.0651
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            18293
_diffrn_reflns_theta_full        63.66
_diffrn_reflns_theta_max         63.66
_diffrn_reflns_theta_min         3.71
_exptl_absorpt_coefficient_mu    9.385
_exptl_absorpt_correction_T_max  0.7526
_exptl_absorpt_correction_T_min  0.4790
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.436
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Octahedral
_exptl_crystal_F_000             5424
_exptl_crystal_preparation       'proton conductivity'
_exptl_crystal_size_max          0.234
_exptl_crystal_size_mid          0.143
_exptl_crystal_size_min          0.13
_platon_squeeze_details
;
;
_refine_diff_density_max         0.651
_refine_diff_density_min         -0.401
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     196
_refine_ls_number_reflns         2535
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0768
_refine_ls_R_factor_gt           0.0547
_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^)+(0.0633P)^2^+31.0633P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1226
_refine_ls_wR_factor_ref         0.1324
_reflns_number_gt                1984
_reflns_number_total             2535
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ta10467j2.cif
_cod_data_source_block           VNU-15
_cod_original_sg_symbol_H-M      Fddd
_cod_database_code               7236139