Regulating the catalytic activity of multi-Ru-bridged polyoxometalates based on differential active site environments with six-coordinate geometry and five-coordinate geometry transitions.
Li, Huafeng; Chen, Wenjing; Zhao, Yujie; Zou, Yan; Zhao, Xue; Song, Junpeng; Ma, Pengtao; Niu, Jingyang; Wang, Jingping; Nanoscale 13 (2021) 8077–8086; doi:10.1039/d1nr01447a

data_1561669
_publ_section_title
;
 Regulating the catalytic activity of multi-Ru-bridged polyoxometalates
 based on differential active site environments with six-coordinate
 geometry and five-coordinate geometry transitions.
;
_journal_issue                   17
_journal_name_full               Nanoscale
_journal_page_first              8077
_journal_page_last               8086
_journal_paper_doi               10.1039/d1nr01447a
_journal_volume                  13
_journal_year                    2021
_chemical_formula_moiety         '0.5(As8 K10 Na2 O308 Ru8 W80), 16(O)'
_chemical_formula_sum            'As4 K5 Na O170 Ru4 W40'
_chemical_formula_weight         10996.45
_space_group_crystal_system      tetragonal
_space_group_IT_number           82
_space_group_name_Hall           'I -4'
_space_group_name_H-M_alt        'I -4'
_atom_sites_solution_primary     dual
_audit_creation_date             2019-07-18
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-01-10 deposited with the CCDC.	2021-04-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   19.6886(13)
_cell_length_b                   19.6886(13)
_cell_length_c                   26.1118(19)
_cell_measurement_reflns_used    9990
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.83
_cell_measurement_theta_min      2.44
_cell_volume                     10122.0(12)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      150.01
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON II'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'Helios multilayer optic'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0776
_diffrn_reflns_av_unetI/netI     0.0940
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            24650
_diffrn_reflns_point_group_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        25.099
_diffrn_reflns_theta_max         25.099
_diffrn_reflns_theta_min         2.441
_diffrn_source_type              Microfocus
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    23.757
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.3731
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1788 before and 0.1043 after correction.
The Ratio of minimum to maximum transmission is 0.5003.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    3.608
_exptl_crystal_description       block
_exptl_crystal_F_000             9468
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.365
_refine_diff_density_min         -1.400
_refine_diff_density_rms         0.297
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.311(17)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         8802
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0605
_refine_ls_R_factor_gt           0.0481
_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^)+(0.0434P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1141
_refine_ls_wR_factor_ref         0.1196
_reflns_Friedel_coverage         0.909
_reflns_Friedel_fraction_full    0.953
_reflns_Friedel_fraction_max     0.953
_reflns_number_gt                7307
_reflns_number_total             8802
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1nr01447a2.cif
_cod_data_source_block           1_a
_cod_depositor_comments
'Adding full bibliography for 1561669--1561670.cif.'
_cod_original_cell_volume        10122.0(15)
_cod_database_code               1561669
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.163
_shelx_estimated_absorpt_t_min   0.115
_diffrn_source_source            'Incoatc Ius 3.0 '
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.689(17)
 0.311(17)
2. Uiso/Uaniso restraints and constraints
Uanis(O24) \\sim Ueq, Uanis(O9) \\sim Ueq, Uanis(O14) \\sim Ueq, Uanis(O6)
\\sim Ueq, Uanis(O10) \\sim Ueq, Uanis(O15) \\sim Ueq, Uanis(O16) \\sim Ueq:
with sigma of 0.01 and sigma for terminal atoms of 0.02
;
_shelx_res_checksum              74091
_shelx_fab_checksum              62718
_olex2_submission_special_instructions 'No special instructions were received'