K~2~NaH[GeW~12~O~40~]·7H~2~O, with a Keggin-type heteropolyoxoanion
Han, Qiu-Xia; Wang, Jing-Ping; Song, Li-Hua; Acta Crystallographica Section E 62 (2006) i201–i203; doi:10.1107/S1600536806034362

data_2210807
_publ_section_title
;
 K~2~NaH[GeW~12~O~40~]&#x00B7;7H~2~O, with a Keggin-type
 heteropolyoxoanion
;
_journal_coeditor_code           WM2028
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i201
_journal_page_last               i203
_journal_paper_doi               10.1107/S1600536806034362
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'K2 Na H [Ge W12 O40] , 7H2 O'
_chemical_formula_structural     'Ge H1 K2 Na1 O40 W12 , 7H2 O'
_chemical_formula_sum            'Ge H15 K2 Na O47 W12'
_chemical_formula_weight         3147.12
_chemical_name_systematic
;
Dipotassium sodium hydrogen dodecatungstogermanate heptahydrate
;
_space_group_IT_number           180
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 62 2 (0 0 4)'
_symmetry_space_group_name_H-M   'P 62 2 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   19.057(3)
_cell_length_b                   19.057(3)
_cell_length_c                   12.557(3)
_cell_measurement_reflns_used    250
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2.5
_cell_volume                     3949.3(13)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Bruker, 2000)'
_computing_data_reduction        'SHELXTL (Bruker, 2000)'
_computing_molecular_graphics
;
XP in SHELXTL (Bruker, 2000) and DIAMOND (Brandenburg, 2006)
;
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       \w
_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  0.0910
_diffrn_reflns_av_sigmaI/netI    0.0501
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            12980
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.14
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    26.916
_exptl_absorpt_correction_T_max  0.2950
_exptl_absorpt_correction_T_min  0.1738
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.973
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4087
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.730
_refine_diff_density_min         -1.248
_refine_ls_abs_structure_details 'Flack (1983), with how many Friedel pairs'
_refine_ls_abs_structure_Flack   0.61(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     155
_refine_ls_number_reflns         2318
_refine_ls_number_restraints     74
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0414
_refine_ls_R_factor_gt           0.0364
_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^)+(0.0394P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0750
_refine_ls_wR_factor_ref         0.0761
_reflns_number_gt                2165
_reflns_number_total             2318
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm2028.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     'P62 2c'
_cod_original_sg_symbol_H-M      'P62 2 2'
_cod_original_formula_sum        'Ge H15 K2 Na1 O47 W12'
_cod_database_code               2210807
_cod_database_fobs_code          2210807