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_7247564
_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 Mn0.5 N4 O3'
_chemical_formula_weight         351.81
_chemical_name_common            'Manganese-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   difmap
_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                81.591(2)
_cell_angle_beta                 88.173(2)
_cell_angle_gamma                89.232(2)
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_cell_length_b                   8.5740(7)
_cell_length_c                   11.9825(10)
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_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.074
_cell_measurement_theta_min      2.401
_cell_volume                     805.44(12)
_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)'
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_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 0.999
_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
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_diffrn_reflns_av_unetI/netI     0.0526
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
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_diffrn_reflns_number            26234
_diffrn_reflns_point_group_measured_fraction_full 1.000
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_diffrn_reflns_theta_min         2.401
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.470
_exptl_absorpt_correction_T_max  0.995
_exptl_absorpt_correction_T_min  0.991
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.451
_exptl_crystal_description       Parallelogram-shaped
_exptl_crystal_F_000             365
_exptl_crystal_size_max          0.020
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_exptl_crystal_size_min          0.011
_refine_diff_density_max         0.445
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    refall
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_refine_ls_number_restraints     0
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_refine_ls_R_factor_all          0.0870
_refine_ls_R_factor_gt           0.0710
_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^)+(0.0002P)^2^+1.3986P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1100
_refine_ls_wR_factor_ref         0.1152
_reflns_Friedel_coverage         0.000
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_reflns_number_total             3523
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3ce00883e2.cif
_cod_data_source_block           compound(1)
_cod_depositor_comments
'Adding full bibliography for 7247564--7247565.cif.'
_cod_original_formula_sum        'C17 H16 Mn0.50 N4 O3'
_cod_database_code               7247564
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.991
_shelx_estimated_absorpt_t_max   0.995
_shelx_res_checksum              16963