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_1561670
_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         'As4 Cl2 K Na12 O157 W40, 22.5(O)'
_chemical_formula_sum            'As4 Cl2 K Na12 O179.5 W40'
_chemical_formula_weight         10911.56
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_primary     dual
_audit_creation_date             2020-07-20
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-08-27 deposited with the CCDC.	2021-04-12 downloaded from the CCDC.
;
_cell_angle_alpha                94.414(5)
_cell_angle_beta                 98.453(5)
_cell_angle_gamma                116.279(4)
_cell_formula_units_Z            2
_cell_length_a                   19.178(3)
_cell_length_b                   19.677(3)
_cell_length_c                   30.803(5)
_cell_measurement_reflns_used    9953
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.24
_cell_measurement_theta_min      2.28
_cell_volume                     10176(3)
_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      298.0
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0696
_diffrn_reflns_av_unetI/netI     0.0832
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            111285
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.099
_diffrn_reflns_theta_max         25.099
_diffrn_reflns_theta_min         2.143
_diffrn_source_type              Microfocus
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    23.319
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.4065
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1185 before and 0.0743 after correction.
The Ratio of minimum to maximum transmission is 0.5451.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    3.561
_exptl_crystal_description       block
_exptl_crystal_F_000             9426
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.11
_refine_diff_density_max         3.026
_refine_diff_density_min         -1.670
_refine_diff_density_rms         0.299
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2039
_refine_ls_number_reflns         36142
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.0722
_refine_ls_R_factor_gt           0.0443
_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^)+(0.0335P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0881
_refine_ls_wR_factor_ref         0.0989
_reflns_Friedel_coverage         0.000
_reflns_number_gt                25049
_reflns_number_total             36142
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1nr01447a2.cif
_cod_data_source_block           njy1_a
_cod_depositor_comments
'Adding full bibliography for 1561669--1561670.cif.'
_cod_original_formula_sum        'As4 Cl2 K Na12 O179.50 W40'
_cod_database_code               1561670
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.184
_shelx_estimated_absorpt_t_min   0.090
_diffrn_source_source            'Incoatc Ius 3.0 '
_olex2_refinement_description
;
;
_shelx_res_checksum              53100
_shelx_fab_checksum              86759
_olex2_submission_special_instructions 'No special instructions were received'