Determination of α-Keggin structure of [GeW11O39Ru(III)(H2O)]5-. Reaction of [GeW11O39Ru(III)(H2O)]5- with dimethyl sulfoxide to form [GeW11O39Ru(III)(dmso)]5- and their structural characterization.
Ogo, Shuhei; Shimizu, Noriko; Ozeki, Tomoji; Kobayashi, Yusuke; Ide, Yusuke; Sano, Tsuneji; Sadakane, Masahiro; Dalton transactions (Cambridge, England : 2003) 42 (2013) 2540–2545; doi:10.1039/c2dt32038j

data_7022217
_publ_section_title
;
 Determination of \a-Keggin structure of [GeW11O39Ru(III)(H2O)]5-.
 Reaction of [GeW11O39Ru(III)(H2O)]5- with dimethyl sulfoxide to form
 [GeW11O39Ru(III)(dmso)]5- and their structural characterization.
;
_journal_issue                   7
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2540
_journal_page_last               2545
_journal_paper_doi               10.1039/c2dt32038j
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety
'(Cs +)5, (Ge W11 O39 Ru 5-),C2 H6 O S, 7.75(H2 O)'
_chemical_formula_sum            'C2 H21.5 Cs5 Ge O47.75 Ru S W11'
_chemical_formula_weight         3702.31
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.0
_cell_angle_beta                 90.426(1)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   13.461(1)
_cell_length_b                   20.198(1)
_cell_length_c                   18.078(1)
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      30.16
_cell_measurement_theta_min      2.02
_cell_volume                     4915.0(5)
_computing_cell_refinement       'HKL2000 (Otwinowski & Minor, 1997)'
_computing_data_collection
'Crystal Clear (Molecular Struture Corporation,2001)'
_computing_data_reduction        'HKL2000 (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2011)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  'Rigaku Mercury CCD'
_diffrn_measurement_method       'oscillation method, \w and \p scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0410
_diffrn_reflns_av_sigmaI/netI    0.0474
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            32628
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         30.16
_diffrn_reflns_theta_min         2.02
_exptl_absorpt_coefficient_mu    30.327
_exptl_absorpt_correction_T_max  0.1220
_exptl_absorpt_correction_T_min  0.0811
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'PLATON MULABS'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    5.003
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             6386
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.428
_refine_diff_density_min         -5.298
_refine_diff_density_rms         0.568
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     637
_refine_ls_number_reflns         13992
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.119
_refine_ls_R_factor_all          0.0457
_refine_ls_R_factor_gt           0.0385
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0478P)^2^+22.5631P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0999
_refine_ls_wR_factor_ref         0.1025
_reflns_number_gt                11987
_reflns_number_total             13992
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c2dt32038j.txt
_cod_data_source_block           alpha-cs5gew11o39ru
_cod_original_sg_symbol_H-M      P21/c
_cod_original_formula_sum        'C2 H21.50 Cs5 Ge O47.75 Ru S W11'
_cod_database_code               7022217