A simple MOF constructed by Pb(II) with strong polarizing force: a filler of Nafion membrane to increase proton conductivity
Liu, Jiawei; Ding, Li; Zou, Huiqi; Huan, zhipeng; Liu, Hou-Ting; Lu, Jing; Wang, Suna; Li, Yun-Wu; Dalton Transactions  (2023) –; doi:10.1039/D3DT02911E

data_7714194
_publ_section_title
;
 A simple MOF constructed by Pb(II) with strong polarizing force: a filler
 of Nafion membrane to increase proton conductivity
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT02911E
_journal_year                    2023
_chemical_formula_sum            'C8 H4 O8 Pb2 S'
_chemical_formula_weight         674.55
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_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
_audit_update_record
;
2023-07-23 deposited with the CCDC.	2023-10-10 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 111.942(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.31490(13)
_cell_length_b                   22.3592(3)
_cell_length_c                   7.59111(14)
_cell_measurement_reflns_used    5515
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.9830
_cell_measurement_theta_min      6.5850
_cell_volume                     1151.63(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0442
_diffrn_reflns_av_sigmaI/netI    0.0357
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            6983
_diffrn_reflns_theta_full        67.02
_diffrn_reflns_theta_max         67.02
_diffrn_reflns_theta_min         3.95
_exptl_absorpt_coefficient_mu    58.256
_exptl_absorpt_correction_T_max  0.0603
_exptl_absorpt_correction_T_min  0.0542
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    3.891
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1184
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_refine_diff_density_max         3.153
_refine_diff_density_min         -2.010
_refine_diff_density_rms         0.436
_refine_ls_extinction_coef       0.00071(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         2048
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.113
_refine_ls_R_factor_all          0.0485
_refine_ls_R_factor_gt           0.0467
_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^)+(0.0785P)^2^+9.2152P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1189
_refine_ls_wR_factor_ref         0.1204
_reflns_number_gt                1971
_reflns_number_total             2048
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d3dt02911e2.cif
_cod_data_source_block           exp_12797-5
_cod_original_cell_volume        1151.63(3)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7714194