Facile synthesis of a three-dimensional Ln-MOF@FCNT composite for the fabrication of a symmetric supercapacitor device with ultra-high energy density: overcoming the energy storage barrier.
Khan, Mohammad Yasir; Husain, Ahmad; Mahajan, Dhiraj K.; Muaz, Mohammad; Shahid, M.; Zeeshan, Mohd; Sama, Farasha; Ahmad, Sharique; Dalton transactions (Cambridge, England : 2003) 53 (2024) 7477–7497; doi:10.1039/d4dt00136b

data_7715458
_publ_section_title
;
 Facile synthesis of a three-dimensional Ln-MOF@FCNT composite for the
 fabrication of a symmetric supercapacitor device with ultra-high energy
 density: overcoming the energy storage barrier.
;
_journal_issue                   17
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7477
_journal_page_last               7497
_journal_paper_doi               10.1039/d4dt00136b
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         '0.06(C224 H96 N32 O128 Pr16), C2 H7 N'
_chemical_formula_sum            'C16 H13 N3 O8 Pr'
_chemical_formula_weight         516.20
_space_group_crystal_system      orthorhombic
_space_group_IT_number           70
_space_group_name_Hall           '-F 2uv 2vw'
_space_group_name_H-M_alt        'F d d d :2'
_symmetry_Int_Tables_number      70
_atom_sites_solution_primary     iterative
_audit_creation_date             2022-04-17
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2023-10-24 deposited with the CCDC.	2024-03-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   17.865(4)
_cell_length_b                   18.094(4)
_cell_length_c                   27.261(8)
_cell_measurement_reflns_used    9488
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.03
_cell_measurement_theta_min      2.91
_cell_volume                     8812(4)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_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      100(2)
_diffrn_measured_fraction_theta_full 0.9985
_diffrn_measured_fraction_theta_max 0.9985
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1427
_diffrn_reflns_av_unetI/netI     0.0486
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            44153
_diffrn_reflns_theta_full        25.4999
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.76
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.253
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.4988
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1787 before and 0.0958 after correction.
The Ratio of minimum to maximum transmission is 0.6689.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.5562
_exptl_crystal_description       needle
_exptl_crystal_F_000             4048.6745
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.9286
_refine_diff_density_min         -1.4267
_refine_diff_density_rms         0.1560
_refine_ls_d_res_high            0.8255
_refine_ls_d_res_low             7.3926
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_goodness_of_fit_ref   1.1315
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    13
_refine_ls_number_parameters     118
_refine_ls_number_reflns         2062
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.1315
_refine_ls_R_factor_all          0.0457
_refine_ls_R_factor_gt           0.0322
_refine_ls_shift/su_max          0.0213
_refine_ls_shift/su_mean         0.0013
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0414P)^2^+117.4288P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0821
_refine_ls_wR_factor_ref         0.1000
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              21
_reflns_limit_h_min              0
_reflns_limit_k_max              21
_reflns_limit_k_min              0
_reflns_limit_l_max              32
_reflns_limit_l_min              0
_reflns_number_gt                1622
_reflns_number_total             2062
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d4dt00136b3.cif
_cod_data_source_block           YK79_a
_cod_depositor_comments          'Adding full bibliography for 7715458.cif.'
_cod_original_sg_symbol_H-M      'F d d d'
_cod_database_code               7715458
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O3) = Uanis(C5) = Uanis(C6)
3. Others
 Fixed Sof: H1(0.5) H2(0.5)
4.a Riding coordinates:
 N2(H2)
4.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C6(H6)
4.c Idealised Me refined as rotating group:
 C8(H8a,H8b,H8c)
;
_olex2_submission_special_instructions 'No special instructions were received'