Enhancing electrocatalytic water oxidation: ligand complementarity in ternary Cu(II) complexes.
Das, Pranjal; Kuilya, Hemrupa; Basak, Swati; Hazarika, Baisali; Ray, Joydeep; Sarma, Debajit; Choudhury, Diganta; Kalita, Apurba; Dalton transactions (Cambridge, England : 2003) 54 (2025) 9418–9426; doi:10.1039/d5dt00790a

data_7718707
_publ_section_title
;
 Enhancing electrocatalytic water oxidation: ligand complementarity in
 ternary Cu(II) complexes.
;
_journal_issue                   23
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9418
_journal_page_last               9426
_journal_paper_doi               10.1039/d5dt00790a
_journal_volume                  54
_journal_year                    2025
_chemical_absolute_configuration syn
_chemical_compound_source        Synthesized
_chemical_formula_moiety         'C24 H21 Cu N5, 2(Cl O4)'
_chemical_formula_sum            'C24 H21 Cl2 Cu N5 O8'
_chemical_formula_weight         641.90
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2025-05-09 deposited with the CCDC.	2025-05-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_angle_gamma                90
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_cell_length_b                   9.107(2)
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_cell_measurement_theta_max      24.828
_cell_measurement_theta_min      1.926
_cell_volume                     2548.3(12)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0993
_diffrn_reflns_av_unetI/netI     0.0503
_diffrn_reflns_Laue_measured_fraction_full 0.996
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_diffrn_reflns_limit_h_max       15
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_diffrn_reflns_limit_k_max       10
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_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            49156
_diffrn_reflns_point_group_measured_fraction_full 0.996
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_diffrn_reflns_theta_min         1.926
_exptl_absorpt_coefficient_mu    1.128
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'metallic dark blue'
_exptl_crystal_density_diffrn    1.673
_exptl_crystal_description       block
_exptl_crystal_F_000             1308
_exptl_crystal_recrystallization_method 'Slow evaporation in methanol-water'
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_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_parameters     361
_refine_ls_number_reflns         4380
_refine_ls_number_restraints     0
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_refine_ls_R_factor_all          0.0652
_refine_ls_R_factor_gt           0.0411
_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^)+(0.0286P)^2^+5.6257P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0857
_refine_ls_wR_factor_ref         0.0963
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3314
_reflns_number_total             4380
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt00790a2.cif
_cod_data_source_block           Complex5
_cod_depositor_comments
'Adding full bibliography for 7718704--7718711.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7718707
_shelx_estimated_absorpt_t_min   0.873
_shelx_estimated_absorpt_t_max   0.914
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_shelx_hkl_checksum              12098