Acta Cryst. (2004). E60, i97-i99  [ doi:10.1107/S160053680401551X ]

The Keggin-type potassium/hydronium 12-tungstophosphate, K_2.4(H₃O)_0.6PO₄W₁₂O₃₆

Y. Kang, M. Li, J. Zhao and S. Mao

Online 17 July 2004

Key indicators

• Single-crystal X-ray study
• T = 293 K
• Mean (P-O) = 0.010 Å
• H-atom completeness 1%
• Disorder in solvent or counterion
• R factor = 0.038
• wR factor = 0.091
• Data-to-parameter ratio = 12.6

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT430_ALERT_2_B Short Inter D...A Contact  O1     ..  O3      ..       2.65 Ang.  
PLAT430_ALERT_2_B Short Inter D...A Contact  O1     ..  O3      ..       2.65 Ang.  
PLAT430_ALERT_2_B Short Inter D...A Contact  O1     ..  O2      ..       2.82 Ang.  
PLAT430_ALERT_2_B Short Inter D...A Contact  O1     ..  O2      ..       2.82 Ang.  
PLAT430_ALERT_2_B Short Inter D...A Contact  O2     ..  O3      ..       2.81 Ang.  
PLAT430_ALERT_2_B Short Inter D...A Contact  O2     ..  O3      ..       2.81 Ang.  

Alert level C
RINTA01_ALERT_3_C  The value of Rint is greater than 0.10
            Rint given   0.124
PLAT020_ALERT_3_C The value of Rint is greater than 0.10 .........       0.12       
PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings    Differ ....          ?
PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............       0.50 Ratio 
PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)...          ?
PLAT077_ALERT_4_C Unitcell contains non-integer number of atoms ..          ?
PLAT127_ALERT_1_C Implicit Hall Symbol Inconsistent with Expl ....    -P 4bc 2bc    
PLAT302_ALERT_4_C Anion/Solvent Disorder .........................      50.00 Perc. 
PLAT311_ALERT_2_C Isolated Disordered Oxygen Atom (No H's ?) .....        <O5     
PLAT430_ALERT_2_C Short Inter D...A Contact  O1     ..  O4      ..       2.89 Ang.  
PLAT430_ALERT_2_C Short Inter D...A Contact  O1     ..  O4      ..       2.89 Ang.  
PLAT731_ALERT_1_C Bond    Calc    1.897(7), Rep    1.897(3) ......       2.33 su-Rat
              W1   -O1      1.555  35.665                                       
PLAT731_ALERT_1_C Bond    Calc    1.897(7), Rep    1.897(3) ......       2.33 su-Rat
              W1   -O1      1.555  32.665                                       
PLAT731_ALERT_1_C Bond    Calc    1.897(7), Rep    1.897(3) ......       2.33 su-Rat
              O1   -W1      1.555  35.665                                       
PLAT731_ALERT_1_C Bond    Calc    1.897(7), Rep    1.897(3) ......       2.33 su-Rat
              O1   -W1      1.555  32.665                                       

Alert level G
FORMU01_ALERT_2_G  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:H1.62 K2.46 O40.54 P1 W12
            Atom count from the _atom_site data:  K2.46 O40.54 P1 W12
CELLZ01_ALERT_1_G Difference between formula and atom_site contents detected.
CELLZ01_ALERT_1_G WARNING: H atoms missing from atom site list. Is this intentional?
           From the CIF: _cell_formula_units_Z    2
           From the CIF: _chemical_formula_sum  H1.62 K2.46 O40.54 P W12
           TEST: Compare cell contents of formula and atom_site data

           atom    Z*formula  cif sites diff
           H          3.24      0.00    3.24
           K          4.92      4.92    0.00
           O         81.08     81.08    0.00
           P          2.00      2.00    0.00
           W         24.00     24.00    0.00

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

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

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