Cu-based coordination polymer@GO for supercapacitor and solid-state proton conduction applications
Rajak, Richa; Sinha, Kushagra; Gupta, Sweety; Paul, Amit; New Journal of Chemistry 49 (2025) 18623–18634; doi:10.1039/D5NJ03093E

data_7064041
_publ_section_title
;
 Cu-based coordination polymer@GO for supercapacitor and solid-state
 proton conduction applications
;
_journal_issue                   42
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              18623
_journal_page_last               18634
_journal_paper_doi               10.1039/D5NJ03093E
_journal_volume                  49
_journal_year                    2025
_chemical_formula_moiety         'C26 H15 Cu N7 O10, 1[C4H9NO]'
_chemical_formula_sum            'C30 H24 Cu N8 O11'
_chemical_formula_weight         736.118
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_Int_Tables_number      14
_atom_sites_solution_primary     iterative
_audit_block_doi                 10.5517/ccdc.csd.cc2p4c6f
_audit_creation_date             2025-07-29
_audit_creation_method
;
Olex2 1.5-alpha
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2025-07-29 deposited with the CCDC.	2025-10-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.059(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.066(3)
_cell_length_b                   13.295(3)
_cell_length_c                   16.107(4)
_cell_measurement_reflns_used    2466
_cell_measurement_temperature    140.0
_cell_measurement_theta_max      17.46
_cell_measurement_theta_min      2.33
_cell_volume                     2945.7(12)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5-alpha (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.5-alpha (Bourhis et al., 2015)'
_diffrn_ambient_temperature      140.0
_diffrn_measured_fraction_theta_full 0.9994
_diffrn_measured_fraction_theta_max 0.9989
_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  0.3146
_diffrn_reflns_av_unetI/netI     0.2106
_diffrn_reflns_Laue_measured_fraction_full 0.9994
_diffrn_reflns_Laue_measured_fraction_max 0.9989
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            60926
_diffrn_reflns_point_group_measured_fraction_full 0.9994
_diffrn_reflns_point_group_measured_fraction_max 0.9989
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         27.10
_diffrn_reflns_theta_min         2.00
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.822
_exptl_absorpt_correction_T_max  0.7226
_exptl_absorpt_correction_T_min  0.5833
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1325 before and 0.1138 after correction. The Ratio of minimum to maximum transmission is 0.8072. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            'clear light blue'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.660
_exptl_crystal_description       block
_exptl_crystal_F_000             1510.611
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.9313
_refine_diff_density_min         -1.2645
_refine_diff_density_rms         0.2058
_refine_ls_d_res_high            0.7800
_refine_ls_d_res_low             10.1596
_refine_ls_goodness_of_fit_ref   0.9945
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    28
_refine_ls_number_parameters     398
_refine_ls_number_reflns         6494
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.9945
_refine_ls_R_factor_all          0.2122
_refine_ls_R_factor_gt           0.0862
_refine_ls_shift/su_max          0.0036
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1167P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2089
_refine_ls_wR_factor_ref         0.2937
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              17
_reflns_limit_h_min              -18
_reflns_limit_k_max              17
_reflns_limit_k_min              0
_reflns_limit_l_max              20
_reflns_limit_l_min              0
_reflns_number_gt                2329
_reflns_number_total             6494
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d5nj03093e2.cif
_cod_data_source_block           Cu-CP
_cod_depositor_comments          'Adding full bibliography for 7064041.cif.'
_cod_original_cell_volume        2945.4(13)
_cod_original_formula_sum        'C30 H24 Cu1 N8 O11'
_cod_database_code               7064041
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C12(H12), C15(H15), C14(H14), C24(H24), C4(H4), C22(H22), C11(H11), C2(H2),
 C21(H21), C23(H23), C1(H1), C3(H3)
2.b Idealised Me refined as rotating group:
 C26(H26a,H26b,H26c)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'