Pyridylamine templated borate-derived Co nanoparticles anchored on N-doped carbon for enhanced oxygen reduction reaction in Al-air batteries.
Zhang, Xiao-Ting; Chen, Cun-Mao; Huang, Qi-Ming; Pan, Chun-Yang; Nanoscale 18 (2026) 6425–6433; doi:10.1039/d5nr05081b

data_1576643
_publ_section_title
;
 Pyridylamine templated borate-derived Co nanoparticles anchored on
 N-doped carbon for enhanced oxygen reduction reaction in Al-air
 batteries.
;
_journal_issue                   12
_journal_name_full               Nanoscale
_journal_page_first              6425
_journal_page_last               6433
_journal_paper_doi               10.1039/d5nr05081b
_journal_volume                  18
_journal_year                    2026
_chemical_formula_moiety         'C18 H24 Co N6, 2(B5 H4 O10)'
_chemical_formula_sum            'C18 H32 B10 Co N6 O20'
_chemical_formula_weight         819.52
_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     iterative
_audit_creation_date             2025-07-03
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2025-07-07 deposited with the CCDC.	2026-01-30 downloaded from the CCDC.
;
_cell_angle_alpha                73.016(3)
_cell_angle_beta                 76.158(3)
_cell_angle_gamma                78.491(3)
_cell_formula_units_Z            2
_cell_length_a                   9.4975(9)
_cell_length_b                   11.2097(11)
_cell_length_c                   17.3553(18)
_cell_measurement_reflns_used    4327
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      22.82
_cell_measurement_theta_min      2.50
_cell_volume                     1699.0(3)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      150.15
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0886
_diffrn_reflns_av_unetI/netI     0.1112
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            22125
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.092
_diffrn_reflns_theta_max         25.092
_diffrn_reflns_theta_min         2.230
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.597
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.4840
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0953 before and 0.0755 after correction.
The Ratio of minimum to maximum transmission is 0.6495.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear orangish orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.602
_exptl_crystal_description       plate
_exptl_crystal_F_000             838
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.396
_refine_diff_density_min         -0.500
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     507
_refine_ls_number_reflns         6008
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.1522
_refine_ls_R_factor_gt           0.0689
_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^)+(0.0557P)^2^+2.4724P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1316
_refine_ls_wR_factor_ref         0.1650
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3217
_reflns_number_total             6008
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5nr05081b2.cif
_cod_data_source_block           55-1
_cod_depositor_comments
'Adding full bibliography for 1576643--1576644.cif.'
_cod_database_code               1576643
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.900
_shelx_estimated_absorpt_t_min   0.841
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All O(H) groups
2. Restrained distances
 H18-H18_$1
 2.1 with sigma of 0.01
 H3C-H3C_$2
 2.1 with sigma of 0.001
 H2B-O1
 2.1 with sigma of 0.001
3.a Secondary CH2 refined with riding coordinates:
 N2(H2A,H2B), N3(H3A,H3B), N6(H6A,H6B), C6(H6C,H6D), C12(H12A,H12B), C18(H18A,
 H18B)
3.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C7(H7), C8(H8), C9(H9), C10(H10), C13(H13),
 C14(H14), C15(H15), C16(H16)
3.c Idealised tetrahedral OH refined as rotating group:
 O1(H1A), O3(H3C), O8(H8A), O10(H10A), O11(H11), O13(H13A), O18(H18)
;
_shelx_res_checksum              99214
_shelx_hkl_checksum              38951
_olex2_submission_special_instructions 'No special instructions were received'