Acta Cryst. (2005). E61, i177-i179  [ doi:10.1107/S160053680502060X ]

Sel mixte de lithium et de sodium eicosahydrate, Na_5.22Li_0.78[V₁₀O₂₈]·20H₂O

R. Ksiksi, M. Graia and T. Jouini

Online 16 juillet 2005

Key indicators

• Single-crystal X-ray study
• T = 298 K
• Mean (V-O) = 0.002 Å
• Disorder in solvent or counterion
• R factor = 0.029
• wR factor = 0.071
• Data-to-parameter ratio = 12.2

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings    Differ ....          ?
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............       0.50 Ratio 
PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical .          ?
PLAT077_ALERT_4_C Unitcell contains non-integer number of atoms ..          ?
PLAT302_ALERT_4_C Anion/Solvent Disorder .........................      17.00 Perc. 
PLAT480_ALERT_4_C Long H...A H-Bond Reported H2     ..  O10     ..       2.61 Ang.  
PLAT480_ALERT_4_C Long H...A H-Bond Reported H18    ..  O8#     ..       2.67 Ang.  
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........         11       
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......       5.60 Deg.  
              LI5  -O10  -NA3     1.545   1.555   1.545                         
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......      14.70 Deg.  
              LI5  -OW5  -NA3     2.445   1.555   2.445                         
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......      22.60 Deg.  
              LI5  -OW5  -NA4     2.445   1.555   2.445                         
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......       8.00 Deg.  
              NA3  -OW5  -NA4     2.445   1.555   2.445                         
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......      15.50 Deg.  
              NA3  -OW6  -NA4     1.545   1.555   1.545                         
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......      15.80 Deg.  
              NA3  -OW6  -LI5     1.545   1.555   1.545                         
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......      31.10 Deg.  
              NA4  -OW6  -LI5     1.545   1.555   1.545                         
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......      16.60 Deg.  
              NA3  -OW8  -LI5     3.565   1.555   3.565                         
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......      15.30 Deg.  
              NA3  -OW8  -NA4     3.565   1.555   3.565                         
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......      31.70 Deg.  
              LI5  -OW8  -NA4     3.565   1.555   3.565                         
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......      13.50 Deg.  
              NA4  -OW9  -NA3     2.545   1.555   2.545                         

Alert level G
FORMU01_ALERT_1_G  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:   H40 Li0.78 Na5.22 O48 V10
            Atom count from _chemical_formula_moiety:Li0.78 Na5.22

   0 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
  20 ALERT level C = Check and explain
   1 ALERT level G = General alerts; check

   5 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
  11 ALERT type 2 Indicator that the structure model may be wrong or deficient
   0 ALERT type 3 Indicator that the structure quality may be low
   5 ALERT type 4 Improvement, methodology, query or suggestion

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