An electron rich triazine-based covalent organic framework as an aqueous electrolyte symmetric supercapacitor
Divya,; Panday, Ravi Rajan; Ali, Shahjad; Ali, Md Ehesan; Kalla, Sarita; Pandey, Rakesh K.; Jangir, Ritambhara; Chemical Communications 61 (2025) 7831–7834; doi:10.1039/D5CC01105A

data_7134449
_publ_section_title
;
 An electron rich triazine-based covalent organic framework as an aqueous
 electrolyte symmetric supercapacitor
;
_journal_issue                   43
_journal_name_full               'Chemical Communications'
_journal_page_first              7831
_journal_page_last               7834
_journal_paper_doi               10.1039/D5CC01105A
_journal_volume                  61
_journal_year                    2025
_chemical_formula_moiety         'C27 H30 N6'
_chemical_formula_sum            'C27 H30 N6'
_chemical_formula_weight         438.57
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_Hall           'P 2c -2ac'
_space_group_name_H-M_alt        'P c a 21'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2024-06-18
_audit_creation_method
;
Olex2 1.3-ac4
(compiled 2018.12.18 svn.r3554 for Rigaku Oxford Diffraction, GUI svn.r1)
;
_audit_update_record
;
2025-02-28 deposited with the CCDC.	2025-04-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   14.350(2)
_cell_length_b                   13.941(2)
_cell_length_c                   23.623(4)
_cell_measurement_reflns_used    9929
_cell_measurement_temperature    286(2)
_cell_measurement_theta_max      25.945
_cell_measurement_theta_min      2.212
_cell_volume                     4725.9(12)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      286.0
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0585
_diffrn_reflns_av_unetI/netI     0.0847
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            41251
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.349
_diffrn_reflns_theta_min         1.461
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6309
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1322 before and 0.0740 after correction. The Ratio of minimum to maximum transmission is 0.8462. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            'metallic reddish red'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.233
_exptl_crystal_description       block
_exptl_crystal_F_000             1872
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.230
_refine_diff_density_min         -0.263
_refine_diff_density_rms         0.061
_refine_ls_abs_structure_details
;
 Flack x determined using 2173 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -1.1(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     613
_refine_ls_number_reflns         8570
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0877
_refine_ls_R_factor_gt           0.0574
_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^)+(0.0602P)^2^+0.7384P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1370
_refine_ls_wR_factor_ref         0.1542
_reflns_Friedel_coverage         0.930
_reflns_Friedel_fraction_full    0.982
_reflns_Friedel_fraction_max     0.982
_reflns_number_gt                5901
_reflns_number_total             8570
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5cc01105a2.cif
_cod_data_source_block           exter259_0m
_cod_depositor_comments          'Adding full bibliography for 7134449.cif.'
_cod_original_cell_volume        4726.0(13)
_cod_database_code               7134449
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.991
_shelx_estimated_absorpt_t_min   0.982
_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 C(H,H,H) groups
2.a Rotating group:
 N4(H4A,H4B), N12(H12A,H12B), N11(H11A,H11B), N5(H5A,H5B), N6(H6A,H6B),
 N10(H10A,H10B)
2.b Aromatic/amide H refined with riding coordinates:
 C36(H36), C21(H21), C14(H14), C17(H17), C4(H4), C38(H38), C48(H48), C10(H10),
 C32(H32), C44(H44), C8(H8), C42(H42)
2.c Idealised Me refined as rotating group:
 C54(H54A,H54B,H54C), C24(H24A,H24B,H24C), C22(H22A,H22B,H22C), C49(H49A,H49B,
 H49C), C23(H23A,H23B,H23C), C50(H50A,H50B,H50C), C52(H52A,H52B,H52C), C51(H51A,
 H51B,H51C), C26(H26A,H26B,H26C), C25(H25A,H25B,H25C), C27(H27A,H27B,H27C),
 C53(H53A,H53B,H53C)
;
_shelx_res_checksum              65640
_shelx_hkl_checksum              13681
_olex2_submission_special_instructions 'No special instructions were received'