Co-doping regulation on Ni-based electrocatalysts to adjust the selectivity of oxygen reduction reaction for Zn-air batteries and H<sub>2</sub>O<sub>2</sub> production.
Hu, Songhan; Wang, Kai; Xu, Xinxin; Wang, Qiang; Dalton transactions (Cambridge, England : 2003) 53 (2024) 17819–17828; doi:10.1039/d4dt01625d

data_7716595
_publ_section_title
;
 Co-doping regulation on Ni-based electrocatalysts to adjust the
 selectivity of oxygen reduction reaction for Zn-air batteries and
 H<sub>2</sub>O<sub>2</sub> production.
;
_journal_issue                   44
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              17819
_journal_page_last               17828
_journal_paper_doi               10.1039/d4dt01625d
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C9 H8 N2 Ni O6, 1.5(H2 O)'
_chemical_formula_sum            'C9 H11 N2 Ni O7.5'
_chemical_formula_weight         325.91
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2024-07-05
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;
Olex2 1.3-alpha
(compiled 2020.09.11 svn.r3730fd0d for OlexSys, GUI svn.r6159)
;
_audit_update_record
;
2024-07-09 deposited with the CCDC.	2024-07-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.528(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   19.1436(9)
_cell_length_b                   9.0562(3)
_cell_length_c                   12.8706(5)
_cell_measurement_reflns_used    3552
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.0330
_cell_measurement_theta_min      3.9130
_cell_volume                     2227.12(15)
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3-alpha (Bourhis et al., 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.857
_diffrn_measurement_device_type  'SuperNova, Single source at offset, EosS2'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0164
_diffrn_reflns_av_unetI/netI     0.0251
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.857
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5561
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.857
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         29.233
_diffrn_reflns_theta_min         3.422
_exptl_absorpt_coefficient_mu    1.783
_exptl_crystal_colour            'greenish green'
_exptl_crystal_colour_modifier   greenish
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.944
_exptl_crystal_description       block
_exptl_crystal_F_000             1336
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.403
_refine_diff_density_min         -0.335
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     185
_refine_ls_number_reflns         2603
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0263
_refine_ls_R_factor_gt           0.0240
_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^)+(0.0222P)^2^+3.4749P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0572
_refine_ls_wR_factor_ref         0.0582
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2415
_reflns_number_total             2603
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt01625d2.cif
_cod_data_source_block           0104
_cod_depositor_comments          'Adding full bibliography for 7716595.cif.'
_cod_original_formula_sum        'C9 H11 N2 Ni O7.50'
_cod_database_code               7716595
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.776
_shelx_estimated_absorpt_t_min   0.695
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Others
 Fixed Sof: H20A(0.5) H20B(0.5)
3.a Free rotating group:
 O19(H19A,H19B), O20(H20A,H20B)
3.b Rotating group:
 O17(H17A,H17B), O18(H18A,H18B)
3.c Aromatic/amide H refined with riding coordinates:
 N7(H7), C3(H3), C6(H6), C9(H9)
;
_shelx_res_checksum              26871
_shelx_hkl_checksum              6800
_olex2_submission_special_instructions 'No special instructions were received'