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_7718704
_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 Cu N5, 2(Cl O4)'
_chemical_formula_sum            'C14 H21 Cl2 Cu N5 O8'
_chemical_formula_weight         521.80
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 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.
;
_cell_angle_alpha                90
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_cell_angle_gamma                90
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_cell_length_b                   12.4838(17)
_cell_length_c                   14.6886(18)
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_cell_measurement_theta_min      2.141
_cell_volume                     2067.7(5)
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_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 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.1082
_diffrn_reflns_av_unetI/netI     0.0519
_diffrn_reflns_Laue_measured_fraction_full 1.000
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_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
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_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.997
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_diffrn_reflns_theta_min         2.141
_exptl_absorpt_coefficient_mu    1.367
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'metallic dark blue'
_exptl_crystal_density_diffrn    1.676
_exptl_crystal_description       block
_exptl_crystal_F_000             1068
_exptl_crystal_recrystallization_method 'Slow evaporation in methanol-water'
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_exptl_crystal_size_mid          0.10
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         3639
_refine_ls_number_restraints     0
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_refine_ls_R_factor_all          0.0536
_refine_ls_R_factor_gt           0.0435
_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^)+(0.0361P)^2^+5.2873P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1064
_refine_ls_wR_factor_ref         0.1147
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3087
_reflns_number_total             3639
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt00790a2.cif
_cod_data_source_block           Complex1
_cod_depositor_comments
'Adding full bibliography for 7718704--7718711.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7718704
_shelx_estimated_absorpt_t_min   0.849
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_shelx_hkl_checksum              77447