MOF-derived CoNi,CoO,NiO@N-C bifunctional oxygen electrocatalysts for liquid and all-solid-state Zn-air batteries.
Duan, Xinde; Ren, Shuangshuang; Ge, Fayuan; Zhu, Xukun; Zhang, Mingdao; Zheng, Hegen; Nanoscale 13 (2021) 17655–17662; doi:10.1039/d1nr04537g

data_1564740
_publ_section_title
;
 MOF-derived CoNi,CoO,NiO@N-C bifunctional oxygen electrocatalysts for
 liquid and all-solid-state Zn-air batteries.
;
_journal_issue                   41
_journal_name_full               Nanoscale
_journal_page_first              17655
_journal_page_last               17662
_journal_paper_doi               10.1039/d1nr04537g
_journal_volume                  13
_journal_year                    2021
_chemical_formula_sum            'C50 H44 Co N4 O22'
_chemical_formula_weight         1111.82
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-12-30 deposited with the CCDC.	2021-09-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.831(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.7612(6)
_cell_length_b                   13.5991(7)
_cell_length_c                   14.6943(7)
_cell_measurement_reflns_used    9194
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      27.51
_cell_measurement_theta_min      2.32
_cell_volume                     2300.3(2)
_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 0.998
_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  0.0355
_diffrn_reflns_av_unetI/netI     0.0337
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            19744
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.547
_diffrn_reflns_theta_min         2.061
_exptl_absorpt_coefficient_mu    0.470
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6353
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0987 before and 0.0491 after correction.
The Ratio of minimum to maximum transmission is 0.8521.
The \l/2 correction factor is 0.00150.
;
_exptl_crystal_density_diffrn    1.605
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1150
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.361
_refine_diff_density_min         -0.513
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     372
_refine_ls_number_reflns         5270
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0495
_refine_ls_R_factor_gt           0.0375
_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^)+(0.0394P)^2^+1.9545P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0876
_refine_ls_wR_factor_ref         0.0935
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4384
_reflns_number_total             5270
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1nr04537g2.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 

 Adding full bibliography for 1564740.cif.
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1564740
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.896
_shelx_estimated_absorpt_t_max   0.955
_shelx_res_checksum              641