Accelerating water oxidation - a mixed Co/Fe polyoxometalate with improved turnover characteristics.
Soriano-López, Joaquín; Steuber, Friedrich W.; Mulahmetović, Muhamed; Besora, Maria; Clemente-Juan, Juan Modesto; O'Doherty, Mariah; Zhu, Nian-Yong; Hill, Craig L.; Coronado, Eugenio; Poblet, Josep M.; Schmitt, Wolfgang; Chemical science 14 (2023) 13722–13733; doi:10.1039/d3sc04002j

data_1570226
_publ_section_title
;
 Accelerating water oxidation - a mixed Co/Fe polyoxometalate with
 improved turnover characteristics.
;
_journal_issue                   47
_journal_name_full               'Chemical science'
_journal_page_first              13722
_journal_page_last               13733
_journal_paper_doi               10.1039/d3sc04002j
_journal_volume                  14
_journal_year                    2023
_chemical_formula_moiety         'Co4 Fe2 H92 Na14 O114 W18'
_chemical_formula_sum            'Co4 Fe2 H92 Na14 O114 W18'
_chemical_formula_weight         5927.06
_space_group_crystal_system      orthorhombic
_space_group_IT_number           56
_space_group_name_Hall           '-P 2ab 2ac'
_space_group_name_H-M_alt        'P c c n'
_audit_creation_date             2023-09-01
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2023-09-29 deposited with the CCDC.	2023-10-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.063(2)
_cell_length_b                   26.187(2)
_cell_length_c                   17.8488(19)
_cell_measurement_reflns_used    9833
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.22
_cell_measurement_theta_min      2.38
_cell_volume                     9845.0(16)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.1106
_diffrn_reflns_av_unetI/netI     0.0353
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            246675
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         1.241
_diffrn_source_current           0.6
_diffrn_source_power             0.02979
_diffrn_source_voltage           49.65
_exptl_absorpt_coefficient_mu    22.068
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.4821
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    3.915
_exptl_crystal_description       block
_exptl_crystal_F_000             10232
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.13
_refine_diff_density_max         4.554
_refine_diff_density_min         -2.978
_refine_diff_density_rms         0.459
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.199
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     688
_refine_ls_number_reflns         10071
_refine_ls_number_restraints     354
_refine_ls_restrained_S_all      1.187
_refine_ls_R_factor_all          0.0819
_refine_ls_R_factor_gt           0.0545
_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^)+(0.0058P)^2^+1003.3821P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1078
_refine_ls_wR_factor_ref         0.1216
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7811
_reflns_number_total             10071
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3sc04002j2.cif
_cod_data_source_block           naco2fe2ws
_cod_depositor_comments
'Adding full bibliography for 1570226--1570229.cif.'
_cod_original_cell_volume        9845.2(16)
_cod_database_code               1570226
_shelx_shelxl_version_number     2019/1
_shelx_estimated_absorpt_t_max   0.162
_shelx_estimated_absorpt_t_min   0.109
_olex2_refinement_description
;
1. Uiso/Uaniso restraints and constraints
Uanis(O25) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(Na1) \\sim Ueq, Uanis(O12) \\sim Ueq: with sigma of 0.0051 and sigma for
terminal atoms of 0.0102
Uanis(O1) \\sim Ueq, Uanis(O33) \\sim Ueq, Uanis(O50) \\sim Ueq, Uanis(O2)
\\sim Ueq, Uanis(O42) \\sim Ueq, Uanis(O3) \\sim Ueq, Uanis(O58) \\sim Ueq,
Uanis(O4) \\sim Ueq, Uanis(O37) \\sim Ueq, Uanis(O5) \\sim Ueq, Uanis(O46)
\\sim Ueq, Uanis(O6) \\sim Ueq, Uanis(O54) \\sim Ueq, Uanis(O7) \\sim Ueq,
Uanis(O31) \\sim Ueq, Uanis(O8) \\sim Ueq, Uanis(O35) \\sim Ueq, Uanis(O9)
\\sim Ueq, Uanis(O39) \\sim Ueq, Uanis(O10) \\sim Ueq, Uanis(O44) \\sim Ueq,
Uanis(O11) \\sim Ueq, Uanis(O48) \\sim Ueq, Uanis(O12) \\sim Ueq, Uanis(O52)
\\sim Ueq, Uanis(O13) \\sim Ueq, Uanis(O56) \\sim Ueq, Uanis(O14) \\sim Ueq,
Uanis(O30) \\sim Ueq, Uanis(O15) \\sim Ueq, Uanis(O32) \\sim Ueq, Uanis(O16)
\\sim Ueq, Uanis(O34) \\sim Ueq, Uanis(O17) \\sim Ueq, Uanis(O36) \\sim Ueq,
Uanis(O18) \\sim Ueq, Uanis(O38) \\sim Ueq, Uanis(O19) \\sim Ueq, Uanis(O40)
\\sim Ueq, Uanis(O20) \\sim Ueq, Uanis(O43) \\sim Ueq, Uanis(O21) \\sim Ueq,
Uanis(O45) \\sim Ueq, Uanis(O22) \\sim Ueq, Uanis(O47) \\sim Ueq, Uanis(O23)
\\sim Ueq, Uanis(O49) \\sim Ueq, Uanis(O24) \\sim Ueq, Uanis(O51) \\sim Ueq,
Uanis(O25) \\sim Ueq, Uanis(O53) \\sim Ueq, Uanis(O26) \\sim Ueq, Uanis(O55)
\\sim Ueq, Uanis(O27) \\sim Ueq, Uanis(O57) \\sim Ueq, Uanis(O28) \\sim Ueq,
Uanis(O59) \\sim Ueq, Uanis(O29) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
;
_shelx_res_checksum              15840
_olex2_submission_special_instructions 'No special instructions were received'