Heterometallic molecular Ni-salen catalysts for efficient electrocatalytic oxygen evolution reaction.
Bhadauriya, Kiran; Goyal, Ayusie; Kumar, Rakesh; Singh, Baghendra; Draksharapu, Apparao; Chemical communications (Cambridge, England) 62 (2026) 6396–6399; doi:10.1039/d5cc07209c

data_7135462
_publ_section_title
;
 Heterometallic molecular Ni-salen catalysts for efficient
 electrocatalytic oxygen evolution reaction.
;
_journal_issue                   23
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              6396
_journal_page_last               6399
_journal_paper_doi               10.1039/d5cc07209c
_journal_volume                  62
_journal_year                    2026
_chemical_formula_moiety
'C22 H30 Co N2 Ni O7, 2(C22 H24 N2 Ni O4), 2(Cl O4)'
_chemical_formula_sum            'C66 H78 Cl2 Co N6 Ni3 O23'
_chemical_formula_weight         1629.30
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2025-04-15
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2025-11-13 deposited with the CCDC.	2026-02-26 downloaded from the CCDC.
;
_cell_angle_alpha                89.4570(10)
_cell_angle_beta                 78.4030(10)
_cell_angle_gamma                76.5410(10)
_cell_formula_units_Z            2
_cell_length_a                   12.1492(4)
_cell_length_b                   15.5959(5)
_cell_length_c                   18.6011(6)
_cell_measurement_reflns_used    9823
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.16
_cell_measurement_theta_min      2.27
_cell_volume                     3355.15(19)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker SMART CCD 1K area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART CCD 1K area detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0632
_diffrn_reflns_av_unetI/netI     0.0445
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            95121
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.413
_diffrn_reflns_theta_min         2.087
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_target            Mo
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.237
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6702
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1274 before and 0.0662 after correction.
The Ratio of minimum to maximum transmission is 0.8988.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'orangish red'
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.613
_exptl_crystal_description       needle
_exptl_crystal_F_000             1690
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.19
_refine_diff_density_max         1.019
_refine_diff_density_min         -1.239
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.270
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1045
_refine_ls_number_reflns         16812
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.270
_refine_ls_R_factor_all          0.0867
_refine_ls_R_factor_gt           0.0782
_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^)+25.5112P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1723
_refine_ls_wR_factor_ref         0.1756
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14926
_reflns_number_total             16812
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5cc07209c2.cif
_cod_data_source_block           20janb_o_0m_a
_cod_depositor_comments
'Adding full bibliography for 7135461--7135463.cif.'
_cod_database_code               7135462
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.799
_shelx_estimated_absorpt_t_min   0.790
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Others
 Fixed Sof: H10A(0.5) H10B(0.5) H10C(0.5) H10D(0.5) H57C(0.5) H57D(0.5)
 H57A(0.5) H57B(0.5) H54A(0.5) H54B(0.5) H54C(0.5) H54D(0.5) H35C(0.5)
 H35D(0.5) H35A(0.5) H35B(0.5) H13A(0.5) H13B(0.5) H13C(0.5) H13D(0.5)
 H32A(0.5) H32B(0.5) H32C(0.5) H32D(0.5) C53B(0.5) H53B(0.5) C55B(0.5)
 H55A(0.5) H55B(0.5) C58A(0.5) H58A(0.5) C53A(0.5) H53A(0.5) C58B(0.5)
 H58B(0.5) C55A(0.5) H55C(0.5) H55D(0.5) C56B(0.5) H56A(0.5) H56B(0.5)
 C56A(0.5) H56C(0.5) H56D(0.5) C36A(0.5) H36A(0.5) C36B(0.5) H36B(0.5)
 C31B(0.5) H31B(0.5) C34B(0.5) H34A(0.5) H34B(0.5) C34A(0.5) H34C(0.5)
 H34D(0.5) C33B(0.5) H33A(0.5) H33B(0.5) C31A(0.5) H31A(0.5) C33A(0.5)
 H33C(0.5) H33D(0.5) C9B(0.5) H9B(0.5) C14A(0.5) H14A(0.5) C14B(0.5) H14B(0.5)
 C11B(0.5) H11A(0.5) H11B(0.5) C12A(0.5) H12A(0.5) H12B(0.5) C11A(0.5)
 H11C(0.5) H11D(0.5) C12B(0.5) H12C(0.5) H12D(0.5) C9A(0.5) H9A(0.5) O22A(0.5)
 O22B(0.5) O23B(0.5) O23A(0.5)
3.a Rotating group:
 O7(H7A,H7B), O6(H6A,H6B), O5(H5A,H5B)
3.b Ternary CH refined with riding coordinates:
 C53B(H53B), C58A(H58A), C53A(H53A), C58B(H58B), C36A(H36A), C36B(H36B),
 C31B(H31B), C31A(H31A), C9B(H9B), C14A(H14A), C14B(H14B), C9A(H9A)
3.c Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C10(H10C,H10D), C57(H57C,H57D), C57(H57A,H57B), C54(H54A,
 H54B), C54(H54C,H54D), C35(H35C,H35D), C35(H35A,H35B), C13(H13A,H13B),
 C13(H13C,H13D), C32(H32A,H32B), C32(H32C,H32D), C55B(H55A,H55B), C55A(H55C,
 H55D), C56B(H56A,H56B), C56A(H56C,H56D), C34B(H34A,H34B), C34A(H34C,H34D),
 C33B(H33A,H33B), C33A(H33C,H33D), C11B(H11A,H11B), C12A(H12A,H12B), C11A(H11C,
 H11D), C12B(H12C,H12D)
3.d Aromatic/amide H refined with riding coordinates:
 C18(H18), C37(H37), C59(H59), C19(H19), C4(H4), C63(H63), C17(H17), C8(H8),
 C5(H5), C41(H41), C49(H49), C3(H3), C62(H62), C27(H27), C15(H15), C40(H40),
 C30(H30), C39(H39), C61(H61), C52(H52), C25(H25), C48(H48), C47(H47), C26(H26)
3.e Idealised Me refined as rotating group:
 C45(H45A,H45B,H45C), C22(H22A,H22B,H22C), C65(H65A,H65B,H65C), C1(H1A,H1B,
 H1C), C23(H23A,H23B,H23C), C43(H43A,H43B,H43C)
;
_shelx_res_checksum              9379
_shelx_hkl_checksum              66942
_olex2_submission_special_instructions 'No special instructions were received'