Fe-MOF-Derived Efficient ORR/OER Bifunctional Electrocatalyst for Rechargeable Zinc-Air Batteries.
Li, Yun-Wu; Zhang, Wen-Jie; Li, Jing; Ma, Hui-Yan; Du, Hong-Mei; Li, Da-Cheng; Wang, Su-Na; Zhao, Jin-Sheng; Dou, Jian-Min; Xu, Liqiang; ACS applied materials & interfaces  (2020) –; doi:10.1021/acsami.0c11945

data_4518079
_publ_section_title
;
 Fe-MOF-Derived Efficient ORR/OER Bifunctional Electrocatalyst for
 Rechargeable Zinc-Air Batteries.
;
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_paper_doi               10.1021/acsami.0c11945
_journal_year                    2020
_chemical_formula_sum            'C14.5 H8 Cl0 Fe2 N0 O10'
_chemical_formula_weight         453.91
_space_group_crystal_system      cubic
_space_group_IT_number           225
_space_group_name_Hall           '-F 4 2 3'
_space_group_name_H-M_alt        'F m -3 m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            24
_cell_length_a                   26.828(14)
_cell_length_b                   26.828(14)
_cell_length_c                   26.828(14)
_cell_measurement_reflns_used    23934
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.013
_cell_measurement_theta_min      2.147
_cell_volume                     19309(17)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1461
_diffrn_reflns_av_unetI/netI     0.0408
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            23934
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.013
_diffrn_reflns_theta_max         25.013
_diffrn_reflns_theta_min         2.147
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.929
_exptl_absorpt_correction_type   'multi-scan(SADABS; Sheldrick,1996)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    0.937
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       tri-prism
_exptl_crystal_F_000             5448
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.120
_refine_diff_density_max         1.302
_refine_diff_density_min         -0.623
_refine_diff_density_rms         0.188
_refine_ls_extinction_coef       0.00003(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     48
_refine_ls_number_reflns         919
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.1461
_refine_ls_R_factor_gt           0.1189
_refine_ls_shift/su_max          3.547
_refine_ls_shift/su_mean         0.074
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2600P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3334
_refine_ls_wR_factor_ref         0.3602
_reflns_Friedel_coverage         0.000
_reflns_number_gt                553
_reflns_number_total             919
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            am0c11945_si_002.cif
_cod_data_source_block           180829d
_cod_original_cell_volume        19310(31)
_cod_original_formula_sum        'C14.50 H8 Cl0 Fe2 N0 O10'
_cod_database_code               4518079
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.794
_shelx_estimated_absorpt_t_max   0.897
_shelx_res_checksum              33866
_shelx_hkl_checksum              36194