Acta Cryst. (2002). E58, i111-i113  [ doi:10.1107/S1600536802019700 ]

A novel polyoxometalate supramolecular compound: [La(H₂O)₉]₂[V₁₀O₂₈]·8H₂O

X.-H. Peng, Y.-Z. Li, L.-X. Cai, L.-F. Wang and J.-G. Wu

Online 8 November 2002

Key indicators

• Single-crystal X-ray study
• T = 293 K
• Mean (La-O) = 0.005 Å
• Disorder in solvent or counterion
• R factor = 0.039
• wR factor = 0.124
• Data-to-parameter ratio = 12.4

checkCIF results

No syntax errors found

ADDSYM reports no extra symmetry


 Alert Level A:



ABSMU_01  Alert A The ratio of given/expected absorption coefficient lies       
          outside the range 0.90 <> 1.10                                        
          Calculated value of mu =     7.885                                    
          Value of mu given      =     3.942                                    

DENSD_01  Alert A The ratio of the submitted crystal density and that           
          calculated from the formula is outside the range 0.90 <> 1.10         
          Crystal density given    =      2.501                                 
          Calculated crystal density =      5.002                               


 Alert Level C:



PLAT_302  Alert C Anion/Solvent Disorder .......................      60.00 Perc.

General Notes



FORMU_01  There is a discrepancy between the atom counts in the                 
          _chemical_formula_sum and _chemical_formula_moiety. This is           
          usually due to the moiety formula being in the wrong format.          
          Atom count from _chemical_formula_sum:   H104 La4 O108 V20            
          Atom count from _chemical_formula_moiety:H52 La2 O54 V10              

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:H104 La4 O108 V20               
          Atom count from the _atom_site data:  H52 La2 O54 V10                 

CELLZ_01                                                                        
         From the CIF: _cell_formula_units_Z    2                               
         From the CIF: _chemical_formula_sum  H104 La4 O108 V20                 
         TEST: Compare cell contents of formula and atom_site data              
                                                                                
         atom    Z*formula  cif sites diff                                      
         H        208.00    104.00  104.00                                      
         La         8.00      4.00    4.00                                      
         O        216.00    108.00  108.00                                      
         V         40.00     20.00   20.00                                      
          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          3407.27                
         TEST: Calculate formula weight from _atom_site_*                       
         atom     mass    num     sum                                           
         H         1.01   52.00   52.42                                         
         O        16.00   54.00  863.95                                         
         V        50.94   10.00  509.42                                         
         La      138.91    2.00  277.81                                         
         Calculated formula weight             1703.59                          
          ALERT: The ratio of given/expected molecular weight as calculated     
          from the _atom_site* data lies outside                                
          the range 0.90 <> 1.10                                                


 2 Alert Level A = Potentially serious problem

 0 Alert Level B = Potential problem

 1 Alert Level C = Please check

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