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_7718705
_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         'C4 H12 Br Cu N3, Br'
_chemical_formula_sum            'C4 H12 Br2 Cu N3'
_chemical_formula_weight         325.52
_space_group_crystal_system      orthorhombic
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_space_group_name_Hall           '-P 2ab 2a'
_space_group_name_H-M_alt        'P m m n :2'
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_atom_sites_solution_primary     iterative
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2025-05-13 deposited with the CCDC.	2025-05-15 downloaded from the CCDC.
;
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_computing_cell_refinement       'Bruker SAINT'
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_computing_publication_material  'Bruker SHELXTL'
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_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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
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_diffrn_reflns_av_unetI/netI     0.0222
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_diffrn_reflns_theta_max         25.217
_diffrn_reflns_theta_min         2.384
_exptl_absorpt_coefficient_mu    10.883
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'metallic dark blue'
_exptl_crystal_density_diffrn    2.326
_exptl_crystal_description       block
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_exptl_crystal_recrystallization_method 'Slow evaporation in methanol-water'
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_refine_ls_R_factor_all          0.0308
_refine_ls_R_factor_gt           0.0257
_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^)+(0.0146P)^2^+1.9637P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_gt                448
_reflns_number_total             497
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt00790a2.cif
_cod_data_source_block           Complex3
_cod_depositor_comments
'Adding full bibliography for 7718704--7718711.cif.'
_cod_original_sg_symbol_H-M      'P m m n'
_cod_database_code               7718705
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