Differential supercapacitor and Schottky diode behaviours in two new isostructural coordination polymers based on redox active metal ions
Das, Chhatan; Debnath, Subhrajyoti; Patel, Vishwas D.; Gupta, Dhritiman; Banerjee, Anjan; Mahata, Partha; CrystEngComm 25 (2023) 6343–6353; doi:10.1039/D3CE00883E

data_7247565
_publ_section_title
;
 Differential supercapacitor and Schottky diode behaviours in two new
 isostructural coordination polymers based on redox active metal ions
;
_journal_issue                   45
_journal_name_full               CrystEngComm
_journal_page_first              6343
_journal_page_last               6353
_journal_paper_doi               10.1039/D3CE00883E
_journal_volume                  25
_journal_year                    2023
_chemical_formula_sum            'C17 H16 Fe0.5 N4 O3'
_chemical_formula_weight         352.26
_chemical_name_common            'Iron-organic Compound'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-03-31 deposited with the CCDC.	2023-10-20 downloaded from the CCDC.
;
_cell_angle_alpha                82.016(3)
_cell_angle_beta                 87.908(3)
_cell_angle_gamma                89.364(3)
_cell_formula_units_Z            2
_cell_length_a                   7.9266(8)
_cell_length_b                   8.5888(8)
_cell_length_c                   11.8991(11)
_cell_measurement_reflns_used    3540
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.251
_cell_measurement_theta_min      1.729
_cell_volume                     801.69(13)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        SAINT
_computing_molecular_graphics
'Ortep-3 for Windows (Farrugia, 1999) and CAMERON (Watkin et al., 1993)'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker SMART CCD area detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0745
_diffrn_reflns_av_unetI/netI     0.0446
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            27067
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.251
_diffrn_reflns_theta_min         1.729
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.530
_exptl_absorpt_correction_T_max  0.959
_exptl_absorpt_correction_T_min  0.939
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            Violet
_exptl_crystal_density_diffrn    1.459
_exptl_crystal_description       Parallelogram-shaped
_exptl_crystal_F_000             366
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.290
_refine_diff_density_min         -0.506
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     247
_refine_ls_number_reflns         3540
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0667
_refine_ls_R_factor_gt           0.0504
_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^)+(0.0247P)^2^+0.9152P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1010
_refine_ls_wR_factor_ref         0.1077
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2930
_reflns_number_total             3540
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3ce00883e2.cif
_cod_data_source_block           compound(2)
_cod_depositor_comments
'Adding full bibliography for 7247564--7247565.cif.'
_cod_original_formula_sum        'C17 H16 Fe0.50 N4 O3'
_cod_database_code               7247565
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.939
_shelx_estimated_absorpt_t_max   0.959
_shelx_res_checksum              15591