Octacaesium Decatungstosilicate Nonahydrate
Hartl, H.; Hubert, V.; Acta Crystallographica Section C 52 (1996) 757–759; doi:10.1107/S0108270195014284

data_2004702
_publ_section_title
;
 Octacaesium Decatungstosilicate Nonahydrate
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              757
_journal_page_last               759
_journal_paper_doi               10.1107/S0108270195014284
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          'Cs8 [Si W10 O36] , 9H2 O'
_chemical_formula_moiety         'Cs8 H18 O43 Si1 W10'
_chemical_formula_structural     'Cs8 [Si W10 O34], 9H2 O'
_chemical_formula_sum            'Cs8 H18 O43 Si W10'
_chemical_formula_weight         3667.9
_chemical_name_systematic        'octacaesium decatungstosilicate nonahydrate'
_space_group_IT_number           18
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_space_group_name_H-M   'P 21 21 2'
_audit_creation_method           from_xtal_archive_file_using_CIFIO
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.552(3)
_cell_length_b                   19.180(3)
_cell_length_c                   9.997(2)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    293
_cell_measurement_theta_max      18
_cell_measurement_theta_min      10
_cell_volume                     2406.8(8)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction
'ADDREF SORTRF Xtal3.2 (Hall, Flack & Stewart, 1992)'
_computing_molecular_graphics
' ORTEPII (Jphnson, 1977); SCHAKAL88 (Keller, 1988); ATOMS (Dowty, 1991)'
_computing_publication_material  'BONDLA CIFIO Xtal3.2'
_computing_structure_refinement  'CRYLSQ Xtal3.2'
_computing_structure_solution
;
SHELXS86 (Sheldrick, 1985); Xtal3.2
;
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .7107
_diffrn_reflns_av_R_equivalents  .048
_diffrn_reflns_av_sigmaI/netI    .057
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            7190
_diffrn_reflns_theta_max         27.43
_diffrn_reflns_theta_min         2.04
_diffrn_standards_decay_%        2.5
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    31.389
_exptl_absorpt_correction_T_max  0.0342
_exptl_absorpt_correction_T_min  0.0158
_exptl_absorpt_correction_type
'numerical (Xtal3.2; Hall, Flack & Stewart, 1992)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    4.999
_exptl_crystal_description       spherical
_exptl_crystal_F_000             3058
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.45
_refine_diff_density_max         '5.946 near Cs and W'
_refine_diff_density_min         '-3.979 near Cs and W'
_refine_ls_abs_structure_Flack   0
_refine_ls_extinction_method     'no effect'
_refine_ls_goodness_of_fit_all   4.142
_refine_ls_goodness_of_fit_obs   4.232
_refine_ls_hydrogen_treatment    'H atoms not located'
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     175
_refine_ls_number_reflns         2952
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.073
_refine_ls_R_factor_obs          0.07
_refine_ls_shift/esd_max         0.45
_refine_ls_shift/esd_mean        0.044
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.07
_refine_ls_wR_factor_obs         0.07
_reflns_number_observed          2952
_reflns_number_total             3082
_reflns_observed_criterion       refl_observed_if_I_>2.0_sigma(I)
_cod_data_source_file            br1104.cif
_cod_data_source_block           hubert
_cod_original_formula_sum        'Cs8 H18 O43 Si1 W10'
_cod_database_code               2004702