Ruthenium(ii)-supported phosphovanadomolybdates [Ru(dmso)3PMo6V3O32]6− and [Ru(PMo6V3O32)2]14−, and their use as heterogeneous catalysts for oxidation of alcohols
Shi, Hao-Yu; Zhou, Wen-Yan; Song, Xiao-Ming; Jia, Ai-Quan; Shi, Hua-Tian; Zhang, Qian-Feng; New Journal of Chemistry 45 (2021) 1551–1555; doi:10.1039/D0NJ05752E

data_7060146
_publ_section_title
;
 Ruthenium(ii)-supported phosphovanadomolybdates
 [Ru(dmso)3PMo6V3O32]6&#x2212; and [Ru(PMo6V3O32)2]14&#x2212;, and their
 use as heterogeneous catalysts for oxidation of alcohols
;
_journal_issue                   3
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1551
_journal_page_last               1555
_journal_paper_doi               10.1039/D0NJ05752E
_journal_volume                  45
_journal_year                    2021
_chemical_formula_sum            'C6 H18 Cs3 Mo6 Na3 O40 P Ru S3 V3'
_chemical_formula_weight         2154.58
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2020-10-29 deposited with the CCDC.	2020-12-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.2810(16)
_cell_length_b                   19.8627(15)
_cell_length_c                   13.2758(10)
_cell_measurement_reflns_used    9917
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      30.38
_cell_measurement_theta_min      2.25
_cell_volume                     5348.0(7)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0216
_diffrn_reflns_av_unetI/netI     0.0271
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            28719
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.845
_exptl_absorpt_coefficient_mu    4.406
_exptl_absorpt_correction_T_max  0.494
_exptl_absorpt_correction_T_min  0.325
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.676
_exptl_crystal_description       block
_exptl_crystal_F_000             4000
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.160
_refine_diff_density_max         3.688
_refine_diff_density_min         -3.223
_refine_diff_density_rms         0.287
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.98(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.154
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     596
_refine_ls_number_reflns         9354
_refine_ls_number_restraints     1635
_refine_ls_restrained_S_all      1.221
_refine_ls_R_factor_all          0.0539
_refine_ls_R_factor_gt           0.0526
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0100P)^2^+200.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1354
_refine_ls_wR_factor_ref         0.1359
_reflns_Friedel_coverage         0.911
_reflns_Friedel_fraction_full    0.995
_reflns_Friedel_fraction_max     0.995
_reflns_number_gt                9111
_reflns_number_total             9354
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0nj05752e2.cif
_cod_data_source_block           pna2
_cod_depositor_comments
'Adding full bibliography for 7060145--7060146.cif.'
_cod_database_code               7060146
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.372
_shelx_estimated_absorpt_t_max   0.539
_shelx_res_checksum              49642
_shelx_fab_checksum              71087