Monodisperse Ultrasmall Manganese-Doped Multimetallic Oxysulfide Nanoparticles as Highly Efficient Oxygen Reduction Electrocatalyst.
Zhang, Yingying; Wang, Xiang; Hu, Dandan; Xue, Chaozhuang; Wang, Wei; Yang, Huajun; Li, Dongsheng; Wu, Tao; ACS applied materials & interfaces 10 (2018) 13413–13424; doi:10.1021/acsami.7b19498

data_4515351
_publ_section_title
;
 Monodisperse Ultrasmall Manganese-Doped Multimetallic Oxysulfide
 Nanoparticles as Highly Efficient Oxygen Reduction Electrocatalyst.
;
_journal_issue                   16
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_page_first              13413
_journal_page_last               13424
_journal_paper_doi               10.1021/acsami.7b19498
_journal_volume                  10
_journal_year                    2018
_chemical_formula_sum            'Ge4 K6 O4 S13 Zn4'
_chemical_formula_weight         1267.38
_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'
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   19.2684(8)
_cell_length_b                   19.2684(8)
_cell_length_c                   19.2684(8)
_cell_measurement_reflns_used    730
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.3231
_cell_measurement_theta_min      3.4915
_cell_volume                     7153.8(5)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.893
_diffrn_measurement_device_type  Agilent
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0370
_diffrn_reflns_av_unetI/netI     0.0303
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.893
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            2065
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.893
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.471
_diffrn_reflns_theta_min         3.507
_exptl_absorpt_coefficient_mu    7.415
_exptl_crystal_density_diffrn    2.353
_exptl_crystal_description       cubic
_exptl_crystal_F_000             4816
_refine_diff_density_max         1.938
_refine_diff_density_min         -1.488
_refine_diff_density_rms         0.150
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.731
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     23
_refine_ls_number_reflns         548
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.731
_refine_ls_R_factor_all          0.0571
_refine_ls_R_factor_gt           0.0437
_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^)+(0.1167P)^2^+285.9937P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1331
_refine_ls_wR_factor_ref         0.1479
_reflns_Friedel_coverage         0.000
_reflns_number_gt                432
_reflns_number_total             548
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            am7b19498_si_002.cif
_cod_data_source_block           P1
_cod_depositor_comments
;

2021-09-13
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'Ge16 K24 O16 S52 Zn16'
_cod_original_formula_weight         5069.52
_cod_original_formula_units_Z            2
_cod_original_cell_volume        7153.8(9)
_cod_database_code               4515351
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              58438
_shelx_hkl_checksum              66520