Enhanced pseudocapacitive performance of a Pb-based MOF/FCNT composite for high-stability supercapacitor applications: a step ahead towards energy storage.
Khan, Mohammad Yasir; Husain, Ahmad; Alqarni, Sara A.; Zeeshan, Mohd; Alarifi, Abdullah; Li, Xiang; Shahid, M.; Dalton transactions (Cambridge, England : 2003)  (2025) –; doi:10.1039/d5dt02586a

data_7719923
_publ_section_title
;
 Enhanced pseudocapacitive performance of a Pb-based MOF/FCNT composite
 for high-stability supercapacitor applications: a step ahead towards
 energy storage.
;
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_paper_doi               10.1039/d5dt02586a
_journal_year                    2025
_chemical_formula_moiety         '0.5(C28 H16 N4 O16 Pb2)'
_chemical_formula_sum            'C14 H8 N2 O8 Pb'
_chemical_formula_weight         539.45
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_Int_Tables_number      15
_atom_sites_solution_primary     iterative
_audit_creation_date             2023-06-01
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2025-03-02 deposited with the CCDC.	2025-11-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.208(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.9755(5)
_cell_length_b                   10.8717(3)
_cell_length_c                   8.7804(3)
_cell_measurement_reflns_used    6510
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.89
_cell_measurement_theta_min      1.73
_cell_volume                     1512.94(8)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.9605
_diffrn_measured_fraction_theta_max 0.9605
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix3000'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1015
_diffrn_reflns_av_unetI/netI     0.0446
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            23286
_diffrn_reflns_theta_full        27.5279
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_min         2.27
_exptl_absorpt_coefficient_mu    11.204
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.67191
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.82a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.3681
_exptl_crystal_description       plate
_exptl_crystal_F_000             996.3102
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.16
_refine_diff_density_max         2.1456
_refine_diff_density_min         -1.5766
_refine_diff_density_rms         0.2178
_refine_ls_d_res_high            0.7689
_refine_ls_d_res_low             8.9652
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_goodness_of_fit_ref   1.0271
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    6
_refine_ls_number_parameters     119
_refine_ls_number_reflns         1676
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0271
_refine_ls_R_factor_all          0.0373
_refine_ls_R_factor_gt           0.0291
_refine_ls_shift/su_max          0.0002
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0455P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0725
_refine_ls_wR_factor_ref         0.0777
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              20
_reflns_limit_h_min              -20
_reflns_limit_k_max              14
_reflns_limit_k_min              0
_reflns_limit_l_max              11
_reflns_limit_l_min              0
_reflns_number_gt                1379
_reflns_number_total             1676
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d5dt02586a2.cif
_cod_data_source_block           MSK-22
_cod_database_code               7719923
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1a), C5(H5), C4(H4)
;
_olex2_submission_special_instructions 'No special instructions were received'