Electrocatalytic water oxidation by an unsymmetrical dicopper complex with bridging imidazole-aldoxime ligands in neutral phosphate buffer.
Basak, Swati; Das, Pranjal; Kuilya, Hemrupa; Choudhury, Kripangkar; Mazumdar, Pradyumna; Choudhury, Diganta; Kalita, Apurba; Dalton transactions (Cambridge, England : 2003) 54 (2025) 15842–15848; doi:10.1039/d5dt00962f

data_7719505
_publ_section_title
;
 Electrocatalytic water oxidation by an unsymmetrical dicopper complex
 with bridging imidazole-aldoxime ligands in neutral phosphate buffer.
;
_journal_issue                   42
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15842
_journal_page_last               15848
_journal_paper_doi               10.1039/d5dt00962f
_journal_volume                  54
_journal_year                    2025
_chemical_absolute_configuration syn
_chemical_compound_source        Synthesized
_chemical_formula_moiety         'C15 H21 Cu2 N9 O4, 2(Cl O4)'
_chemical_formula_sum            'C15 H21 Cl2 Cu2 N9 O12'
_chemical_formula_weight         717.39
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2025-08-20 deposited with the CCDC.	2025-09-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.006(5)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.124(3)
_cell_length_b                   13.502(2)
_cell_length_c                   21.270(3)
_cell_measurement_reflns_used    3833
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.115
_cell_measurement_theta_min      2.129
_cell_volume                     5201.8(14)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_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    'SHELXL-2019/2 (Sheldrick, 2019)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-III 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  0.0518
_diffrn_reflns_av_unetI/netI     0.0312
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            50526
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.115
_diffrn_reflns_theta_max         25.115
_diffrn_reflns_theta_min         2.129
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.917
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.832
_exptl_crystal_description       block
_exptl_crystal_F_000             2896
_exptl_crystal_recrystallization_method 'Slow evaporation in methanol-water'
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.310
_refine_diff_density_min         -0.585
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     367
_refine_ls_number_reflns         4627
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0765
_refine_ls_R_factor_gt           0.0655
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1084P)^2^+21.3431P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1856
_refine_ls_wR_factor_ref         0.2016
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3834
_reflns_number_total             4627
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt00962f2.cif
_cod_data_source_block           Complex1
_cod_depositor_comments          'Adding full bibliography for 7719505.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7719505
_shelx_estimated_absorpt_t_min   0.832
_shelx_estimated_absorpt_t_max   0.891
_shelx_res_checksum              64453
_shelx_hkl_checksum              18352