Tailored design of an oxygen-rich stable Co-MOF integrated with MXene nanofibers as an advanced heterostructure for high-performance ammonium-ion supercapacitors
Hussain, Nissar; Mobin, Shaikh M.; Chemical Science 16 (2025) 8460–8469; doi:10.1039/D5SC00171D

data_1575006
_publ_section_title
;
 Tailored design of an oxygen-rich stable Co-MOF integrated with MXene
 nanofibers as an advanced heterostructure for high-performance
 ammonium-ion supercapacitors
;
_journal_issue                   19
_journal_name_full               'Chemical Science'
_journal_page_first              8460
_journal_page_last               8469
_journal_paper_doi               10.1039/D5SC00171D
_journal_volume                  16
_journal_year                    2025
_chemical_formula_sum            'C6 H5 Co0.5 N O3'
_chemical_formula_weight         168.57
_chemical_name_systematic        'Co MOF'
_space_group_crystal_system      trigonal
_space_group_IT_number           152
_space_group_name_Hall           'P 31 2"'
_space_group_name_H-M_alt        'P 31 2 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-11-14 deposited with the CCDC.	2025-04-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   11.9831(6)
_cell_length_b                   11.9831(6)
_cell_length_c                   8.3350(4)
_cell_measurement_reflns_used    2818
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.0870
_cell_measurement_theta_min      4.1510
_cell_volume                     1036.51(9)
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd.,'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_molecular_graphics    Mercury
_computing_publication_material  Shelx97
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.975
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1567
_diffrn_reflns_av_unetI/netI     0.0874
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            12077
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.902
_diffrn_reflns_theta_min         3.135
_exptl_absorpt_coefficient_mu    1.270
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.24689
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'golden yellow'
_exptl_crystal_density_diffrn    1.620
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             513
_exptl_crystal_recrystallization_method Hydrothermal
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.220
_refine_diff_density_max         0.624
_refine_diff_density_min         -0.568
_refine_diff_density_rms         0.092
_refine_ls_abs_structure_details
;
 Flack x determined using 433 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.02(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     97
_refine_ls_number_reflns         1743
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0882
_refine_ls_R_factor_gt           0.0590
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0438P)^2^+1.1542P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1274
_refine_ls_wR_factor_ref         0.1459
_reflns_Friedel_coverage         0.724
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.924
_reflns_number_gt                1319
_reflns_number_total             1743
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc00171d2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 
;
_cod_original_cell_volume        1036.51(12)
_cod_original_formula_sum        'C6 H5 Co0.50 N O3'
_cod_database_code               1575006
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.687
_shelx_estimated_absorpt_t_max   0.767
_oxdiff_exptl_absorpt_empirical_full_min 0.193
_oxdiff_exptl_absorpt_empirical_full_max 2.986
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_shelx_res_checksum              55069