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_7135461
_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         'C24 H31 Mn N3 Ni O6, 2(Cl O4), C2 H3 N'
_chemical_formula_sum            'C26 H34 Cl2 Mn N4 Ni O14'
_chemical_formula_weight         811.12
_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                100.569(4)
_cell_angle_beta                 104.558(5)
_cell_angle_gamma                105.991(4)
_cell_formula_units_Z            2
_cell_length_a                   8.4801(13)
_cell_length_b                   13.367(2)
_cell_length_c                   16.142(3)
_cell_measurement_reflns_used    9958
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.43
_cell_measurement_theta_min      2.59
_cell_volume                     1638.5(5)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_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 2014/5 (Sheldrick, 2014)'
_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 0.992
_diffrn_measured_fraction_theta_max 0.986
_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  0.0662
_diffrn_reflns_av_unetI/netI     0.0607
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            31963
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.474
_diffrn_reflns_theta_min         2.550
_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    1.196
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6371
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1170 before and 0.0733 after correction.
The Ratio of minimum to maximum transmission is 0.8544.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'reddish red'
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.644
_exptl_crystal_description       needle
_exptl_crystal_F_000             834
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.18
_refine_diff_density_max         2.602
_refine_diff_density_min         -2.056
_refine_diff_density_rms         0.210
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.233
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     441
_refine_ls_number_reflns         8181
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.232
_refine_ls_R_factor_all          0.1339
_refine_ls_R_factor_gt           0.1256
_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^)+(0.0496P)^2^+36.6296P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2839
_refine_ls_wR_factor_ref         0.2877
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7371
_reflns_number_total             8181
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5cc07209c2.cif
_cod_data_source_block           8jand_0m_a
_cod_depositor_comments
'Adding full bibliography for 7135461--7135463.cif.'
_cod_original_cell_volume        1638.5(4)
_cod_database_code               7135461
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.813
_shelx_estimated_absorpt_t_min   0.779
_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. Uiso/Uaniso restraints and constraints
Uanis(C22) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(C22) \\sim Ueq, Uanis(O4) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
Uanis(C9B) = Uanis(C9A)
Uanis(C14B) = Uanis(C14A)
Uanis(C12B) = Uanis(C12A)
Uanis(C11A) = Uanis(C11B)
Uanis(N1) = Uanis(C8)
Uanis(C22) = Uanis(O4)
3. Others
 Fixed Sof: H13C(0.5) H13D(0.5) H13A(0.5) H13B(0.5) C14A(0.5) H14A(0.5)
 C12A(0.5) H12A(0.5) H12B(0.5) C11B(0.5) H11A(0.5) H11B(0.5) C14B(0.5)
 H14B(0.5) C12B(0.5) H12C(0.5) H12D(0.5) C11A(0.5) H11C(0.5) H11D(0.5)
 H10A(0.5) H10B(0.5) H10C(0.5) H10D(0.5) C9A(0.5) H9A(0.5) C9B(0.5) H9B(0.5)
4.a Free rotating group:
 O5(H5A,H5B)
4.b Rotating group:
 O6(H6A,H6B)
4.c Ternary CH refined with riding coordinates:
 C14A(H14A), C14B(H14B), C9A(H9A), C9B(H9B)
4.d Secondary CH2 refined with riding coordinates:
 C13(H13C,H13D), C13(H13A,H13B), C12A(H12A,H12B), C11B(H11A,H11B), C12B(H12C,
 H12D), C11A(H11C,H11D), C10(H10A,H10B), C10(H10C,H10D)
4.e Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C3(H3), C19(H19), C8(H8), C17(H17), C15(H15), C18(H18)
4.f Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C1(H1A,H1B,H1C), C26(H26A,H26B,H26C), C22(H22A,H22B,H22C)
;
_shelx_res_checksum              44127
_shelx_hkl_checksum              15874
_olex2_submission_special_instructions 'No special instructions were received'