Acta Cryst. (2003). E59, i92-i94  [ doi:10.1107/S1600536803010791 ]

Na_0.6601Ce_0.1133(H₂PO₄)·H₂O

E. B. Zarkouna, M. F. Zid and A. Driss

Online 31 mai 2003

Key indicators

• Single-crystal X-ray study
• T = 293 K
• Mean (P-O) = 0.002 Å
• H-atom completeness 51%
• Disorder in solvent or counterion
• R factor = 0.024
• wR factor = 0.068
• Data-to-parameter ratio = 10.5

checkCIF results

No syntax errors found

ADDSYM reports no extra symmetry


 Alert Level C:



PLAT_302  Alert C Anion/Solvent Disorder .......................      49.00 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:H4 Ce0.1133 Na0.66 O5 P1        
          Atom count from the _atom_site data:  H2 Ce0.11325 Na0.66 O5 P1       

CELLZ_01                                                                        
         From the CIF: _cell_formula_units_Z   16                               
         From the CIF: _chemical_formula_sum  Ce0.1133 H4 Na0.66 O5 P           
         TEST: Compare cell contents of formula and atom_site data              
                                                                                
         atom    Z*formula  cif sites diff                                      
         Ce         1.81      1.81    0.00                                      
         H         64.00     32.00   32.00                                      
         Na        10.56     10.56    0.00                                      
         O         80.00     80.00    0.00                                      
         P         16.00     16.00    0.00                                      
          Difference between formula and atom_site contents detected.           
          WARNING: H atoms missing from atom site list. Is this intentional?    

CHEMW_03                                                                        
         From the CIF: _cell_formula_units_Z                   16               
         From the CIF: _chemical_formula_weight           146.03                
         TEST: Calculate formula weight from _atom_site_*                       
         atom     mass    num     sum                                           
         O        16.00    5.00   79.99                                         
         Ce      140.12    0.11   15.87                                         
         Na       22.99    0.66   15.17                                         
         P        30.97    1.00   30.97                                         
         H         1.01    2.00    2.02                                         
         Calculated formula weight              144.03                          
          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

 0 Alert Level B = Potential problem

 1 Alert Level C = Please check

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