Electrocatalytic water oxidation by nickel complexes: The effect of coordination number and ligand backbone structure on catalytic properties
Hu, Jinlin; Qi, Zhichao; Zhang, Lianghui; Liang, Xiangming; Lin, Junqi; Ruan, Zhijun; Liu, Shanshan; New Journal of Chemistry  (2026) –; doi:10.1039/D5NJ03749B

data_7064188
_publ_section_title
;
 Electrocatalytic water oxidation by nickel complexes: The effect of
 coordination number and ligand backbone structure on catalytic properties
;
_journal_name_full               'New Journal of Chemistry'
_journal_paper_doi               10.1039/D5NJ03749B
_journal_year                    2026
_chemical_formula_moiety         'C19 H29 N5 Ni O, 2(Cl O4), H2 O'
_chemical_formula_sum            'C19 H31 Cl2 N5 Ni O10'
_chemical_formula_weight         619.10
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2025-08-29 deposited with the CCDC.	2025-12-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 112.996(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.933(3)
_cell_length_b                   8.9773(17)
_cell_length_c                   17.496(4)
_cell_measurement_reflns_used    9367
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.59
_cell_measurement_theta_min      3.08
_cell_volume                     2592.8(9)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'bruker apexII CCD detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1065
_diffrn_reflns_av_unetI/netI     0.0466
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            54306
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.442
_diffrn_reflns_theta_min         3.081
_exptl_absorpt_coefficient_mu    1.016
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6219
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.586
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1288
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.230
_refine_diff_density_max         0.780
_refine_diff_density_min         -0.374
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     339
_refine_ls_number_reflns         5279
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0657
_refine_ls_R_factor_gt           0.0490
_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^)+(0.0738P)^2^+1.9463P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1272
_refine_ls_wR_factor_ref         0.1407
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4139
_reflns_number_total             5279
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5nj03749b2.cif
_cod_data_source_block           T
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 
;
_cod_original_cell_volume        2592.8(8)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7064188
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.757
_shelx_estimated_absorpt_t_max   0.800
_shelx_res_checksum              82857