Acta Cryst. (2003). E59, i116-i118  [ doi:10.1107/S1600536803015344 ]

Na_8.5H_1.5[GeW₉O₃₄]·20H₂O containing trivacant A-- and A--Keggin anions

X. Cao, H. Naruke and T. Yamase

Online 17 July 2003

Key indicators

• Single-crystal X-ray study
• T = 296 K
• Mean (Ge-O) = 0.013 Å
Some non-H atoms missing
• Disorder in solvent or counterion
• R factor = 0.076
• wR factor = 0.163
• Data-to-parameter ratio = 24.5

checkCIF results

No syntax errors found

ADDSYM reports no extra symmetry


 Alert Level B:



PLAT_601  Alert B Structure Contains Solvent Accessible VOIDS of .     104.00 A   3


 Alert Level C:



PLAT_213  Alert C Atom O5      has ADP max/min Ratio .............       3.30 oblate

PLAT_213  Alert C Atom O11     has ADP max/min Ratio .............       3.20 prolat

PLAT_213  Alert C Atom O26     has ADP max/min Ratio .............       3.30 oblate

PLAT_213  Alert C Atom O28     has ADP max/min Ratio .............       3.70 oblate

PLAT_302  Alert C Anion/Solvent Disorder .........................       2.00 Perc.

General Notes



FORMU_01  There is a discrepancy between the atom counts in the                 
          _chemical_formula_sum and the formula from the _atom_site* data.      
          Atom count from _chemical_formula_sum:H41.5 Ge1 Na8.5 O54 W9          
          Atom count from the _atom_site data:  Ge1 Na8.5 O53.4 W9              

CELLZ_01                                                                        
         From the CIF: _cell_formula_units_Z    2                               
         From the CIF: _chemical_formula_sum  Ge H41.50 Na8.50 O54 W9           
         TEST: Compare cell contents of formula and atom_site data              
                                                                                
         atom    Z*formula  cif sites diff                                      
         Ge         2.00      2.00    0.00                                      
         H         83.00      0.00   83.00                                      
         Na        17.00     17.00    0.00                                      
         O        108.00    106.80    1.20                                      
         W         18.00     18.00    0.00                                      
          Difference between formula and atom_site contents detected.           
          ALERT: Large difference may be due to a                               
          symmetry error - see SYMMG tests                                      

CHEMW_03                                                                        
         From the CIF: _cell_formula_units_Z                    2               
         From the CIF: _chemical_formula_weight          2828.45                
         TEST: Calculate formula weight from _atom_site_*                       
         atom     mass    num     sum                                           
         Na       22.99    8.50  195.41                                         
         Ge       72.59    1.00   72.59                                         
         W       183.85    9.00 1654.65                                         
         O        16.00   53.40  854.35                                         
         H         1.01    0.00    0.00                                         
         Calculated formula weight             2777.00                          
          The ratio of given/expected molecular weight as calculated            
          from the _atom_site* data lies outside                                
          the range 0.99 <> 1.01                                                


 0 Alert Level A = Potentially serious problem

 1 Alert Level B = Potential problem

 5 Alert Level C = Please check

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