Interfacing MnO and FeCo alloy inside N-doped carbon hierarchical porous nanospheres derived from metal-organic framework boosts high-performance oxygen reduction for Zn–air batteries
Duan, Xinde; Xia, Minqi; Hu, Xixi; Yang, Lijun; Zheng, Hegen; Nanoscale  (2022) –; doi:10.1039/D2NR05245H

data_1567785
_publ_section_title
;
 Interfacing MnO and FeCo alloy inside N-doped carbon hierarchical porous
 nanospheres derived from metal-organic framework boosts high-performance
 oxygen reduction for Zn--air batteries
;
_journal_name_full               Nanoscale
_journal_paper_doi               10.1039/D2NR05245H
_journal_year                    2022
_chemical_formula_sum            'C62 H62 Mn N8 O26'
_chemical_formula_weight         1390.13
_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
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-05-26 deposited with the CCDC.	2022-10-13 downloaded from the CCDC.
;
_cell_angle_alpha                107.443(6)
_cell_angle_beta                 92.616(7)
_cell_angle_gamma                94.610(8)
_cell_formula_units_Z            1
_cell_length_a                   7.5317(19)
_cell_length_b                   14.206(3)
_cell_length_c                   14.536(3)
_cell_measurement_reflns_used    3783
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      27.52
_cell_measurement_theta_min      2.72
_cell_volume                     1475.0(6)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.981
_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  0.0561
_diffrn_reflns_av_unetI/netI     0.1356
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            12768
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.561
_diffrn_reflns_theta_min         2.409
_exptl_absorpt_coefficient_mu    0.324
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6102
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1274 before and 0.0514 after correction.
The Ratio of minimum to maximum transmission is 0.8185.
The \l/2 correction factor is 0.00150.
;
_exptl_crystal_density_diffrn    1.565
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             723
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.472
_refine_diff_density_min         -0.395
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     474
_refine_ls_number_reflns         6670
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.1479
_refine_ls_R_factor_gt           0.0779
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0643P)^2^+0.8918P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1575
_refine_ls_wR_factor_ref         0.1761
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3745
_reflns_number_total             6670
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2nr05245h2.cif
_cod_data_source_block           1_a
_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 7556 2019-12-06 15:28:31Z antanas 
;
_cod_database_code               1567785
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.926
_shelx_estimated_absorpt_t_max   0.968
_shelx_res_checksum              91747