In-situ Transformed Binuclear Co(II) and Ni(II) Complexes as the Electro-catalysts for Water Oxidation Reaction
Nanda Goswami, Juli; Nagappan, Sreenivasan; Sardar, Ankan; Murmu, Krishna Chandra; Haque, Najirul; De, Sudipta; Kundu, Subrata; Dolai, Malay; Brandão, Paula; Dalton Transactions  (2026) –; doi:10.1039/D6DT00015K

data_7720720
_publ_section_title
;
 <i>In situ</i> transformed binuclear Co(II) and Ni(II) complexes as
 electrocatalysts for the water oxidation reaction.
;
_journal_issue                   15
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5920
_journal_page_last               5933
_journal_paper_doi               10.1039/d6dt00015k
_journal_volume                  55
_journal_year                    2026
_chemical_formula_moiety
'C32 H30 Cl2 Co2 N18 O4, 2(H2 O), 4(O), Cl, C2 H10 N O2'
_chemical_formula_sum            'C34 H44 Cl3 Co2 N19 O12'
_chemical_formula_weight         1135.09
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2024-10-01
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2025-12-11 deposited with the CCDC.	2026-03-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.118(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.1395(17)
_cell_length_b                   10.7524(8)
_cell_length_c                   21.6051(17)
_cell_measurement_reflns_used    430
_cell_measurement_temperature    300.00
_cell_measurement_theta_max      26.425
_cell_measurement_theta_min      2.131
_cell_volume                     4848.8(7)
_computing_cell_refinement       'SHELXL 2013/4 (Sheldrick, 2015)'
_computing_data_collection       'Bruker APEX-III 2013'
_computing_data_reduction        'SHELXL 2013/4 (Sheldrick, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      300.00
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0614
_diffrn_reflns_av_unetI/netI     0.0249
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            75127
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.425
_diffrn_reflns_theta_min         2.131
_exptl_absorpt_coefficient_mu    0.927
_exptl_absorpt_correction_T_max  0.935
_exptl_absorpt_correction_T_min  0.885
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.555
_exptl_crystal_description       'Block shape'
_exptl_crystal_F_000             2328
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.042
_refine_diff_density_min         -0.536
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         4939
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0634
_refine_ls_R_factor_gt           0.0568
_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^)+(0.1180P)^2^+13.4651P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1802
_refine_ls_wR_factor_ref         0.1890
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4364
_reflns_number_total             4939
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d6dt00015k2.cif
_cod_data_source_block           2Co2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7720718--7720720.cif.
;
_cod_database_code               7720720
_shelx_shelxl_version_number     2019/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups, All N(H,H) groups, All N(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 O4SA-C1SB \\sim O4SB-C1SB
 with sigma of 0.02
 O4SA-N1S \\sim O4SB-N1S
 with sigma of 0.02
 O4SA-C1SA \\sim O4SB-C1SA
 with sigma of 0.02
 C1SA-O4SA \\sim O4SA-C1SB
 with sigma of 0.02
 C1SB-O4SB \\sim O4SB-C1SA
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O3SA) = Uanis(O3SB)
Uanis(O4SB) = Uanis(O4SA)
Uanis(C1SA) = Uanis(C1SB)
4. Rigid body (RIGU) restrains
 O3SB, O3SA
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1SA, C1SB, N1S, O4SA
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N1S, O4SB, C1SA, O4SA, C1SB
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(Cl1A)=0.5*(1-FVAR(2))
 Sof(Cl1B)=0.5*FVAR(2)
 Sof(O3SA)=1-FVAR(2)
 Sof(O3SB)=FVAR(2)
 Fixed Sof: O4SA(0.5) C1SB(0.5) H1SA(0.5) H1SB(0.5) H1SC(0.5) N1S(0.5)
 H1SD(0.5) H1SE(0.5) H1SF(0.5) H1SG(0.5) C1SA(0.5) H1SH(0.5) H1SI(0.5)
 H1SJ(0.5) O4SB(0.5)
6.a Riding coordinates:
 N1S(H1SD,H1SE), N1S(H1SF,H1SG)
6.b Free rotating group:
 O1S(H1SK,H1SL)
6.c Aromatic/amide H refined with riding coordinates:
 N8(H8), C1(H1), C15(H15), C16(H16), C14(H14), C11(H11), C2(H2), C10(H10),
 C3(H3), C9(H9)
6.d X=CH2 refined with riding coordinates:
 N7(H7A,H7B)
6.e Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C1SB(H1SA,H1SB,H1SC), C1SA(H1SH,H1SI,H1SJ)
;
_shelx_res_checksum              53100
_shelx_hkl_checksum              37354
_olex2_submission_special_instructions 'No special instructions were received'