Synergetic interplay of a nitrogen- and sulfur-rich copper bi-linker 2D cubic-layered MOF composite with MXene for improved hybrid supercapacitor application
Saeed, Maham; Sharif, Shahzad; Shah, Javed Hussain; Afzal, Tayyaba Tur Rehman; Shahbaz, Muhammad; Shehzad, Azhar Mehmood; Shahzad, Ayesha; Şahin, Onur; Shahzad, Sundas; RSC Advances 15 (2025) 17130–17141; doi:10.1039/D5RA02060C

data_7250426
_publ_section_title
;
 Synergetic interplay of a nitrogen- and sulfur-rich copper bi-linker 2D
 cubic-layered MOF composite with MXene for improved hybrid supercapacitor
 application
;
_journal_issue                   22
_journal_name_full               'RSC Advances'
_journal_page_first              17130
_journal_page_last               17141
_journal_paper_doi               10.1039/D5RA02060C
_journal_volume                  15
_journal_year                    2025
_chemical_formula_moiety         'C108 H78 Cu3 N12 O42 S6, 18(H2 O)'
_chemical_formula_sum            'C108 H114 Cu3 N12 O60 S6'
_chemical_formula_weight         2923.09
_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'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2023-11-30 deposited with the CCDC.	2025-05-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 113.926(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   53.485(6)
_cell_length_b                   11.0654(12)
_cell_length_c                   22.520(2)
_cell_measurement_reflns_used    9223
_cell_measurement_temperature    293
_cell_measurement_theta_max      27.07
_cell_measurement_theta_min      2.22
_cell_volume                     12183(2)
_computing_cell_refinement       'SAINT(Bruker, 2013)'
_computing_data_collection       'APEX3 (Bruker, 2013)'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Mercury (Macrae, 2020)'
_computing_publication_material  'WinGX (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-3 CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0768
_diffrn_reflns_av_unetI/netI     0.0436
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       71
_diffrn_reflns_limit_h_min       -71
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            225002
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.539
_diffrn_reflns_theta_min         0.833
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.730
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.4874
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Bruker
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.594
_exptl_crystal_description       block
_exptl_crystal_F_000             6036
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.901
_refine_diff_density_min         -0.880
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     908
_refine_ls_number_reflns         15367
_refine_ls_number_restraints     31
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0943
_refine_ls_R_factor_gt           0.0631
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0464P)^2^+42.2022P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1287
_refine_ls_wR_factor_ref         0.1459
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11405
_reflns_number_total             15367
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5ra02060c2.cif
_cod_data_source_block           M-9
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7250426
_shelxl_version_number           2013-4
_shelx_res_checksum              62901
_shelx_hkl_checksum              61997