Octarubidium di-μ-sulfato-κ^4^<i>O</i>:<i>O</i>'-bis[<i>cis</i>-dioxido-<i>cis</i>-disulfatotungstate(VI)]
Ståhl, Kenny; Berg, Rolf W.; Acta Crystallographica Section E 65 (2009) i88–; doi:10.1107/S1600536809046431

data_2224197
_publ_section_title
;Octarubidium
 di-\m-sulfato-\k^4^<i>O</i>:<i>O</i>'-bis[<i>cis</i>-dioxido-<i>cis</i>-disulfatotungstate(VI)]
;
_journal_coeditor_code           FI2090
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i88
_journal_paper_doi               10.1107/S1600536809046431
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'Rb8 [W2 O4 (S O4)6]'
_chemical_formula_moiety         'O28 S6 W2, 8(Rb)'
_chemical_formula_sum            'O28 Rb8 S6 W2'
_chemical_formula_weight         1691.86
_chemical_name_common            'Rubidium oxo-sulfatotungstate'
_chemical_name_systematic
;
Octarubidium
di-\m-sulfato-\k^4^<i>O</i>:<i>O</i>'-bis[<i>cis</i>-dioxido-<i>cis</i>-
disulfatotungstate(VI)]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXLTL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.4720(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.6405(5)
_cell_length_b                   13.9890(7)
_cell_length_c                   10.7692(5)
_cell_measurement_reflns_used    6979
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.99
_cell_measurement_theta_min      2.39
_cell_volume                     1452.30(12)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction
'SAINT-Plus (Bruker, 2002) and SADABS (Sheldrick, 2002)'
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997) and ATOMS (Dowty, 2000)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       '\w scan, frame data integration'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0355
_diffrn_reflns_av_sigmaI/netI    0.0268
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            18895
_diffrn_reflns_theta_full        15.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         2.39
_diffrn_standards_decay_%        0.0(7)
_diffrn_standards_interval_time  345
_diffrn_standards_number         288
_exptl_absorpt_coefficient_mu    21.773
_exptl_absorpt_correction_T_max  0.59
_exptl_absorpt_correction_T_min  0.077
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 2002)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.869
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1528
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.045
_refine_diff_density_max         1.345
_refine_diff_density_min         -1.513
_refine_ls_extinction_coef       0.00175(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXTL (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         3496
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.106
_refine_ls_R_factor_all          0.0211
_refine_ls_R_factor_gt           0.0200
_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^)+(0.0287P)^2^+1.1918P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0515
_refine_ls_wR_factor_ref         0.0520
_reflns_number_gt                3360
_reflns_number_total             3496
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fi2090.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2224197
_cod_database_fobs_code          2224197