Electrocatalytic water oxidation activity of phenolate-bridged dinuclear copper(ii) complexes in alkaline phosphate buffer
Basak, Swati; Das, Pranjal; Kuilya, Hemrupa; Choudhury, Diganta; Kalita, Apurba; New Journal of Chemistry 49 (2025) 7134–7139; doi:10.1039/D5NJ00742A

data_7063717
_publ_section_title
;
 Electrocatalytic water oxidation activity of phenolate-bridged dinuclear
 copper(ii) complexes in alkaline phosphate buffer
;
_journal_issue                   17
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              7134
_journal_page_last               7139
_journal_paper_doi               10.1039/D5NJ00742A
_journal_volume                  49
_journal_year                    2025
_chemical_formula_moiety
'C28 H30 Cl2 Cu2 N4 O10, C28 H34 Cu2 N4 O4, 2(Cl O4)'
_chemical_formula_sum            'C56 H64 Cl4 Cu4 N8 O22'
_chemical_formula_weight         1597.166
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_Int_Tables_number      2
_audit_creation_date             2025-02-15
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2025-02-18 deposited with the CCDC.	2025-03-25 downloaded from the CCDC.
;
_cell_angle_alpha                88.941(2)
_cell_angle_beta                 80.613(2)
_cell_angle_gamma                72.078(2)
_cell_formula_units_Z            1
_cell_length_a                   10.1663(5)
_cell_length_b                   11.4731(5)
_cell_length_c                   14.2943(6)
_cell_measurement_reflns_used    9888
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.34
_cell_measurement_theta_min      2.32
_cell_volume                     1564.23(12)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.9961
_diffrn_measured_fraction_theta_max 0.9946
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0346
_diffrn_reflns_av_unetI/netI     0.0290
_diffrn_reflns_Laue_measured_fraction_full 0.9961
_diffrn_reflns_Laue_measured_fraction_max 0.9946
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            36254
_diffrn_reflns_point_group_measured_fraction_full 0.9961
_diffrn_reflns_point_group_measured_fraction_max 0.9946
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         28.36
_diffrn_reflns_theta_min         2.13
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.597
_exptl_absorpt_correction_T_max  28.34
_exptl_absorpt_correction_T_min  2.32
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'metallic light green'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.695
_exptl_crystal_description       block
_exptl_crystal_F_000             818.576
_exptl_crystal_preparation       Synthesized
_exptl_crystal_recrystallization_method 'Slow evaporation in methanol'
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.6423
_refine_diff_density_min         -0.4825
_refine_diff_density_rms         0.0972
_refine_ls_d_res_high            0.7481
_refine_ls_d_res_low             9.5396
_refine_ls_goodness_of_fit_ref   1.0550
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    57
_refine_ls_number_parameters     425
_refine_ls_number_reflns         7781
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0550
_refine_ls_R_factor_all          0.0513
_refine_ls_R_factor_gt           0.0386
_refine_ls_shift/su_max          -0.0003
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0477P)^2^+1.3955P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0993
_refine_ls_wR_factor_ref         0.1070
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              13
_reflns_limit_h_min              -13
_reflns_limit_k_max              15
_reflns_limit_k_min              -15
_reflns_limit_l_max              19
_reflns_limit_l_min              0
_reflns_number_gt                6363
_reflns_number_total             7781
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d5nj00742a2.cif
_cod_data_source_block           Complex2
_cod_depositor_comments
'Adding full bibliography for 7063716--7063717.cif.'
_cod_database_code               7063717
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Rotating group:
 O2(H2a,H2b)
2.b Ternary CH refined with riding coordinates:
 N4(H4a), N2(H2)
2.c Secondary CH2 refined with riding coordinates:
 C22(H22a,H22b), C21(H21a,H21b), C20(H20a,H20b), C8(H8a,H8b), C7(H7a,H7b),
 C6(H6a,H6b)
2.d Aromatic/amide H refined with riding coordinates:
 C27(H27), C26(H26), C25(H25), C24(H24), C18(H18), C17(H17), C16(H16),
 C15(H15), C13(H13), C12(H12), C11(H11), C10(H10), C4(H4), C3(H3), C2(H2c),
 C1(H1)
;
_olex2_submission_special_instructions 'No special instructions were received'