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_7063716
_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 H36 Cu2 N6 O8, 2(Cl O4), 2(C3 H7 N O)'
_chemical_formula_sum            'C34 H50 Cl2 Cu2 N8 O18'
_chemical_formula_weight         1056.816
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_audit_creation_date             2025-02-17
_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                89.007(12)
_cell_angle_beta                 82.504(13)
_cell_angle_gamma                76.151(14)
_cell_formula_units_Z            1
_cell_length_a                   9.710(5)
_cell_length_b                   10.172(5)
_cell_length_c                   11.173(5)
_cell_measurement_reflns_used    1037
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      17.88
_cell_measurement_theta_min      2.18
_cell_volume                     1062.2(9)
_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      273.15
_diffrn_measured_fraction_theta_full 0.9995
_diffrn_measured_fraction_theta_max 0.9914
_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  0.1594
_diffrn_reflns_av_unetI/netI     0.1442
_diffrn_reflns_Laue_measured_fraction_full 0.9995
_diffrn_reflns_Laue_measured_fraction_max 0.9914
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            26683
_diffrn_reflns_point_group_measured_fraction_full 0.9995
_diffrn_reflns_point_group_measured_fraction_max 0.9914
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         28.49
_diffrn_reflns_theta_min         2.06
_diffrn_source_current           22.0
_diffrn_source_power             0.88
_diffrn_source_voltage           40.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.213
_exptl_absorpt_correction_T_max  17.88
_exptl_absorpt_correction_T_min  2.18
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'metallic dark blue'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.652
_exptl_crystal_description       block
_exptl_crystal_F_000             547.415
_exptl_crystal_preparation       Synthesis
_exptl_crystal_recrystallization_method 'Slow evaporation in methanol'
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.2559
_refine_diff_density_min         -1.3440
_refine_diff_density_rms         0.2992
_refine_ls_d_res_high            0.7450
_refine_ls_d_res_low             9.8753
_refine_ls_goodness_of_fit_ref   1.0070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    41
_refine_ls_number_parameters     292
_refine_ls_number_reflns         5319
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0070
_refine_ls_R_factor_all          0.1318
_refine_ls_R_factor_gt           0.0597
_refine_ls_shift/su_max          0.0002
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0570P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1186
_refine_ls_wR_factor_ref         0.1526
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              12
_reflns_limit_h_min              -12
_reflns_limit_k_max              13
_reflns_limit_k_min              -13
_reflns_limit_l_max              14
_reflns_limit_l_min              0
_reflns_number_gt                3056
_reflns_number_total             5319
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d5nj00742a2.cif
_cod_data_source_block           Complex1
_cod_depositor_comments
'Adding full bibliography for 7063716--7063717.cif.'
_cod_database_code               7063716
_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 C(H,H,H) groups, All O(H,H) groups
2.a Riding coordinates:
 O4(H4c,H4d), N3(H3), N2(H2)
2.b Ternary CH refined with riding coordinates:
 C5(H5)
2.c Secondary CH2 refined with riding coordinates:
 C8(H8a,H8b), C4(H4a,H4b)
2.d Aromatic/amide H refined with riding coordinates:
 C13(H13), C12(H12), C11(H11), C10(H10), C2(H2a), C1(H1), C17(H17)
2.e Idealised Me refined as rotating group:
 C7(H7a,H7b,H7c), C15(H15a,H15b,H15c), C16(H16a,H16b,H16c)
;
_olex2_submission_special_instructions 'No special instructions were received'