Ligand-directed assembly and transformation of hybrid oxo-vanadates into 3d-3d oxo-vanado-cuprates: structural diversification and superior electrochemical performance in a prototype liquid-configured-device-grade supercapacitor.
Morla, Kalyankumar S.; Sahu, Rajulal; Ahamed, Subuhan; Ghosh, Saurav; Mondal, Kartik Chandra; Sankapal, Babasaheb R.; Banerjee, Abhishek; Dalton transactions (Cambridge, England : 2003) 54 (2025) 17322–17335; doi:10.1039/d5dt01786f

data_7719752
_publ_section_title
;
 Ligand-directed assembly and transformation of hybrid oxo-vanadates into
 3d-3d oxo-vanado-cuprates: structural diversification and superior
 electrochemical performance in a prototype liquid-configured-device-grade
 supercapacitor.
;
_journal_issue                   46
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              17322
_journal_page_last               17335
_journal_paper_doi               10.1039/d5dt01786f
_journal_volume                  54
_journal_year                    2025
_chemical_formula_sum            'C56 H120.34 Cu4 N8 O115 P16 V12'
_chemical_formula_weight         4106.89
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2025-09-25 deposited with the CCDC.	2025-10-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 112.7040(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   36.8600(7)
_cell_length_b                   11.45950(10)
_cell_length_c                   19.6314(4)
_cell_measurement_reflns_used    71269
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      64.48
_cell_measurement_theta_min      2.26
_cell_volume                     7649.7(2)
_computing_cell_refinement       APEX-5
_computing_data_collection       APEX-5
_computing_data_reduction        APEX-5
_computing_molecular_graphics    Mercury
_computing_publication_material  enCIFer
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Eulerian 4-circle diffractometer'
_diffrn_measurement_method       'STOE STADIVARI'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34143
_diffrn_reflns_av_R_equivalents  0.0455
_diffrn_reflns_av_unetI/netI     0.0257
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -48
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            47490
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        53.597
_diffrn_reflns_theta_max         62.507
_diffrn_reflns_theta_min         3.541
_diffrn_source                   'Metal Jet D2+'
_exptl_absorpt_coefficient_mu    8.685
_exptl_absorpt_correction_T_max  0.781
_exptl_absorpt_correction_T_min  0.422
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
STOE LANA, absorption correction by scaling of reflection intensities.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(\m~2~-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
;
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.783
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             4129
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.083
_exptl_crystal_size_min          0.030
_refine_diff_density_max         1.508
_refine_diff_density_min         -1.286
_refine_diff_density_rms         0.161
_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     504
_refine_ls_number_reflns         9182
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0655
_refine_ls_R_factor_gt           0.0610
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1291P)^2^+29.1733P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1751
_refine_ls_wR_factor_ref         0.1806
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8338
_reflns_number_total             9182
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt01786f4.cif
_cod_data_source_block           1a
_cod_depositor_comments
'Adding full bibliography for 7719751--7719752.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7719752
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.422
_shelx_estimated_absorpt_t_max   0.781
_shelx_res_checksum              61197