Enhancing the proton conduction performance of Nafion composite membranes through doping simple and low-cost hydrated calcium terephthalate
Wang, Na; Ding, Li; Zou, Huiqi; Huan, Zhipeng; Lu, Jing; Liu, Houting; Wang, Suna; Li, Yunwu; New Journal of Chemistry 49 (2025) 1043–1052; doi:10.1039/D4NJ05056H

data_7063572
_publ_section_title
;
 Enhancing the proton conduction performance of Nafion composite membranes
 through doping simple and low-cost hydrated calcium terephthalate
;
_journal_issue                   3
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1043
_journal_page_last               1052
_journal_paper_doi               10.1039/D4NJ05056H
_journal_volume                  49
_journal_year                    2025
_chemical_formula_sum            'C8 H10 Ca O7'
_chemical_formula_weight         258.24
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-11-23 deposited with the CCDC.	2024-12-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_measurement_reflns_used    4022
_cell_measurement_temperature    293(2)
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_computing_cell_refinement       'CrysAlisPro 1.171.39.35c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.35c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.35c (Rigaku OD, 2017)'
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_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
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_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0421
_diffrn_reflns_av_unetI/netI     0.0262
_diffrn_reflns_Laue_measured_fraction_full 1.000
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_diffrn_reflns_limit_k_min       -25
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_diffrn_reflns_theta_full        67.206
_diffrn_reflns_theta_max         67.206
_diffrn_reflns_theta_min         4.082
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    5.582
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.13492
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            WHITE
_exptl_crystal_density_diffrn    1.691
_exptl_crystal_description       BLOCK
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_exptl_crystal_size_max          0.030
_exptl_crystal_size_mid          0.030
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_refine_ls_extinction_coef       0.0032(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     146
_refine_ls_number_reflns         1816
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0427
_refine_ls_R_factor_gt           0.0413
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0714P)^2^+0.8351P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1114
_refine_ls_wR_factor_ref         0.1126
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1716
_reflns_number_total             1816
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4nj05056h2.cif
_cod_data_source_block           exp_10084
_cod_depositor_comments          'Adding full bibliography for 7063572.cif.'
_cod_original_cell_volume        1014.30(6)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7063572
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.850
_shelx_estimated_absorpt_t_max   0.897
_shelx_res_checksum              58780