DFT-assisted investigation of a 2D Zn(ii)-based coordination polymer, and its composite for supercapacitor and sensor uses
Basree,; Ali, Arif; Sepay, Nayim; Nayak, Ganesh Chandra; Siddiqui, Kafeel Ahmad; Ahmad, Musheer; New Journal of Chemistry 49 (2025) 15105–15118; doi:10.1039/D5NJ01894C

data_7063962
_publ_section_title
;
 DFT-assisted investigation of a 2D Zn(ii)-based coordination polymer, and
 its composite for supercapacitor and sensor uses
;
_journal_issue                   35
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              15105
_journal_page_last               15118
_journal_paper_doi               10.1039/D5NJ01894C
_journal_volume                  49
_journal_year                    2025
_chemical_formula_moiety         'C8 H7 N O5 Zn'
_chemical_formula_sum            'C8 H7 N O5 Zn'
_chemical_formula_weight         262.54
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_Int_Tables_number      14
_atom_sites_solution_primary     iterative
_audit_creation_date             2024-03-15
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2025-04-29 deposited with the CCDC.	2025-07-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.671(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.0461(2)
_cell_length_b                   8.2689(2)
_cell_length_c                   11.6430(3)
_cell_measurement_reflns_used    9871
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.7311
_cell_measurement_theta_min      2.8014
_cell_volume                     855.85(4)
_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 0.9540
_diffrn_measured_fraction_theta_max 0.9540
_diffrn_measurement_device_type
'CrysAlisPro 1.171.40.82a (Rigaku Oxford Diffraction, 2020)'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0331
_diffrn_reflns_av_unetI/netI     0.0249
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            14113
_diffrn_reflns_theta_full        27.4495
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         2.63
_exptl_absorpt_coefficient_mu    2.870
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73095
_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    2.0374
_exptl_crystal_description       block
_exptl_crystal_F_000             529.3916
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.6929
_refine_diff_density_min         -0.6225
_refine_diff_density_rms         0.0960
_refine_ls_d_res_high            0.7709
_refine_ls_d_res_low             7.7494
_refine_ls_goodness_of_fit_ref   1.0305
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    12
_refine_ls_number_parameters     137
_refine_ls_number_reflns         1868
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0305
_refine_ls_R_factor_all          0.0364
_refine_ls_R_factor_gt           0.0295
_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^)+(0.0324P)^2^+1.1463P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0715
_refine_ls_wR_factor_ref         0.0741
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              8
_reflns_limit_h_min              -11
_reflns_limit_k_max              10
_reflns_limit_k_min              0
_reflns_limit_l_max              15
_reflns_limit_l_min              -7
_reflns_number_gt                1590
_reflns_number_total             1868
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d5nj01894c2.cif
_cod_data_source_block           zn
_cod_depositor_comments          'Adding full bibliography for 7063962.cif.'
_cod_database_code               7063962
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Rotating group:
 O5(H5a,H5b)
2.b Secondary CH2 refined with riding coordinates:
 N1(H1a,H1b)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C8(H8)
;
_olex2_submission_special_instructions 'No special instructions were received'