Acta Cryst. (2005). E61, i256-i258  [ doi:10.1107/S1600536805034574 ]

Cs₂(SO₄)_0.57(SeO₄)_0.43·Te(OH)₆, an adduct between dicaesium sulfate selenate and telluric acid

M. Abdelhedi, M. Dammak, A. Cousson, M. Nierlich and K. Abdelwaheb

Online 31 October 2005

Key indicators

• Single-crystal X-ray study
• T = 298 K
• Mean (Te-O) = 0.009 Å
• H-atom completeness 1%
• R factor = 0.037
• wR factor = 0.035
• Data-to-parameter ratio = 10.7

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT430_ALERT_2_B Short Inter D...A Contact  O1     ..  O8      ..       2.59 Ang.  
PLAT430_ALERT_2_B Short Inter D...A Contact  O2     ..  O7      ..       2.72 Ang.  
PLAT430_ALERT_2_B Short Inter D...A Contact  O3     ..  O7      ..       2.78 Ang.  
PLAT430_ALERT_2_B Short Inter D...A Contact  O4     ..  O10     ..       2.77 Ang.  
PLAT430_ALERT_2_B Short Inter D...A Contact  O5     ..  O10     ..       2.79 Ang.  
PLAT430_ALERT_2_B Short Inter D...A Contact  O6     ..  O9      ..       2.62 Ang.  

Alert level C
PLAT022_ALERT_3_C Ratio Unique / Expected Reflections too Low ....       0.92       
PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings    Differ ....          ?
PLAT077_ALERT_4_C Unitcell contains non-integer number of atoms ..          ?
PLAT301_ALERT_3_C Main Residue  Disorder .........................       5.00 Perc. 

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:H6 Cs2 O10 S0.57 Se0.43 Te1
            Atom count from the _atom_site data:  Cs2 O10 S0.566 Se0.434 Te1
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    4
           From the CIF: _chemical_formula_sum  Cs2 H6 O10 S0.57 Se0.43 Te1
           TEST: Compare cell contents of formula and atom_site data

           atom    Z*formula  cif sites diff
           Cs         8.00      8.00    0.00
           H         24.00      0.00   24.00
           O         40.00     40.00    0.00
           S          2.28      2.26    0.02
           Se         1.72      1.74   -0.02
           Te         4.00      4.00    0.00

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

   3 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   7 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
   1 ALERT type 4 Improvement, methodology, query or suggestion

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