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Acta Cryst. (2004). E60, i61-i63  [ doi:10.1107/S1600536804007445 ]

La2[H2PtMo6O24]·16H2O

U. Lee and H.-C. Joo

Online 9 April 2004

Key indicators

checkCIF/PLATON results

No syntax errors found




Alert level A
PLAT220_ALERT_2_A Large Non-Solvent    O     Ueq(max)/Ueq(min) ...       5.51 Ratio
Author Response: Because disorderd O20 and O21 atoms. Explained in Comment. 
PLAT306_ALERT_2_A Isolated Oxygen Atom (H-atoms Missing ?) .......        O18
Author Response: Explained in _publ_section_exptl_refinement 
PLAT306_ALERT_2_A Isolated Oxygen Atom (H-atoms Missing ?) .......        O19
Author Response: Explained in _publ_section_exptl_refinement 

Alert level B
PLAT430_ALERT_2_B Short Inter D...A Contact  O2     ..  O19     ..       2.69 Ang.
Author Response: Those are normal values in the polyoxometalates or it means strong hydrogen-bonding interaction. 
PLAT430_ALERT_2_B Short Inter D...A Contact  O3     ..  O18     ..       2.73 Ang.
Author Response: Those are normal values in the polyoxometalates or it means strong hydrogen-bonding interaction. 
PLAT430_ALERT_2_B Short Inter D...A Contact  O5     ..  O16     ..       2.78 Ang.
Author Response: Those are normal values in the polyoxometalates or it means strong hydrogen-bonding interaction. 
PLAT430_ALERT_2_B Short Inter D...A Contact  O9     ..  O20     ..       2.72 Ang.
Author Response: Those are normal values in the polyoxometalates or it means strong hydrogen-bonding interaction. 
PLAT430_ALERT_2_B Short Inter D...A Contact  O12    ..  O20     ..       2.65 Ang.
Author Response: Those are normal values in the polyoxometalates or it means strong hydrogen-bonding interaction. 
PLAT430_ALERT_2_B Short Inter D...A Contact  O13    ..  O21     ..       2.75 Ang.
Author Response: Those are normal values in the polyoxometalates or it means strong hydrogen-bonding interaction. 
PLAT430_ALERT_2_B Short Inter D...A Contact  O14    ..  O20     ..       2.72 Ang.
Author Response: Those are normal values in the polyoxometalates or it means strong hydrogen-bonding interaction. 
PLAT430_ALERT_2_B Short Inter D...A Contact  O17    ..  O19     ..       2.67 Ang.
Author Response: Those are normal values in the polyoxometalates or it means strong hydrogen-bonding interaction. 
PLAT430_ALERT_2_B Short Inter D...A Contact  O18    ..  O19     ..       2.81 Ang.
Author Response: Those are normal values in the polyoxometalates or it means strong hydrogen-bonding interaction. 

Alert level C
CHEMW03_ALERT_2_C The ratio of given/expected molecular weight as
            calculated from the _atom_site* data lies outside
            the range 0.99 <> 1.01
           From the CIF: _cell_formula_units_Z                    4
           From the CIF: _chemical_formula_weight          1722.82
           TEST: Calculate formula weight from _atom_site_*
           atom     mass    num     sum
           La      138.91    2.00  277.81
           Pt      195.08    1.00  195.08
           Mo       95.94    6.00  575.64
           O        16.00   40.00  639.96
           H         1.01    0.00    0.00
           Calculated formula weight             1688.49
Author Response: Because H atoms of H2O were not included. 
PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings    Differ ....          ?
Author Response: Because H atoms of H2O were not included. 
PLAT043_ALERT_1_C Check Reported Molecular Weight ................    1722.82
Author Response: Because H atoms of H2O were included. 
PLAT044_ALERT_1_C Calculated and Reported Dx Differ ..............          ?
Author Response: Because H atoms of H2O were not included. 
PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............       0.50 Ratio 
PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)...          ?
Author Response: Because H atoms of H2O were not included. 
PLAT242_ALERT_2_C Check Low    U(eq) as Compared to Neighbors ....         La     
PLAT302_ALERT_4_C Anion/Solvent Disorder .........................      25.00 Perc.
Author Response: Explained in Comment. 

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:H32 La2 Mo6 O40 Pt1
            Atom count from the _atom_site data:  La2 Mo6 O40 Pt1
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  H32 La2 Mo6 O40 Pt
           TEST: Compare cell contents of formula and atom_site data

           atom    Z*formula  cif sites diff
           H        128.00      0.00  128.00
           La         8.00      8.00    0.00
           Mo        24.00     24.00    0.00
           O        160.00    160.00    0.00
           Pt         4.00      4.00    0.00


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

   7 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
  15 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
   1 ALERT type 4 Improvement, methodology, query or suggestion

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