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_7718709
_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         'C14 H21 N5 Zn, 2(Cl O4)'
_chemical_formula_sum            'C14 H21 Cl2 N5 O8 Zn'
_chemical_formula_weight         523.63
_space_group_crystal_system      triclinic
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_space_group_name_Hall           '-P 1'
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_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.
;
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_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
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_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_probe          x-ray
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_diffrn_reflns_av_unetI/netI     0.0275
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_exptl_crystal_recrystallization_method 'Slow evaporation in methanol-water'
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_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0474
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_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^)+(0.0511P)^2^+1.2885P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.1051
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3135
_reflns_number_total             3671
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt00790a2.cif
_cod_data_source_block           Zn-bipy-HL1
_cod_depositor_comments
'Adding full bibliography for 7718704--7718711.cif.'
_cod_database_code               7718709
_shelx_estimated_absorpt_t_min   0.842
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