Ultrasmall Abundant Metal-Based Clusters as Oxygen-Evolving Catalysts.
Han, Xin-Bao; Tang, Xing-Yan; Lin, Yue; Gracia-Espino, Eduardo; Liu, San-Gui; Liang, Hai-Wei; Hu, Guang-Zhi; Zhao, Xin-Jing; Liao, Hong-Gang; Tan, Yuan-Zhi; Wagberg, Thomas; Xie, Su-Yuan; Zheng, Lan-Sun; Journal of the American Chemical Society 141 (2019) 232–239; doi:10.1021/jacs.8b09076

data_4133228
_publ_section_title
;
 Ultrasmall Abundant Metal-Based Clusters as Oxygen-Evolving Catalysts.
;
_journal_issue                   1
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              232
_journal_page_last               239
_journal_paper_doi               10.1021/jacs.8b09076
_journal_volume                  141
_journal_year                    2019
_chemical_formula_sum            'C8 Co12 Fe4 Na19 O232 P4 Si4 W36'
_chemical_formula_weight         12030.29
_space_group_crystal_system      orthorhombic
_space_group_IT_number           59
_space_group_name_Hall           '-P 2ab 2a'
_space_group_name_H-M_alt        'P m m n :2'
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   23.4377(4)
_cell_length_b                   25.9959(5)
_cell_length_c                   18.9014(4)
_cell_measurement_reflns_used    14614
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      65.7890
_cell_measurement_theta_min      3.4400
_cell_volume                     11516.3(4)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      100.01(10)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1124
_diffrn_reflns_av_unetI/netI     0.0841
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            39569
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        65.818
_diffrn_reflns_theta_max         65.818
_diffrn_reflns_theta_min         3.452
_exptl_absorpt_coefficient_mu    42.651
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.31158
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    3.469
_exptl_crystal_description       block
_exptl_crystal_F_000             10642
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.22
_refine_diff_density_max         5.866
_refine_diff_density_min         -6.732
_refine_diff_density_rms         0.700
_refine_ls_extinction_coef       0.000005(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     793
_refine_ls_number_reflns         10343
_refine_ls_number_restraints     2190
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0915
_refine_ls_R_factor_gt           0.0821
_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^)+(0.1601P)^2^+128.4605P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2188
_refine_ls_wR_factor_ref         0.2347
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8557
_reflns_number_total             10343
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja8b09076_si_003.cif
_cod_data_source_block           h-16-12-g1_sqd
_cod_original_sg_symbol_H-M      'P m m n'
_cod_database_code               4133228
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              73649
_shelx_hkl_checksum              68887