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Acta Cryst. (2004). E60, i22-i24  [ doi:10.1107/S1600536804000893 ]

A novel monoprotonated decavanadate, K4Na[HV10O28]·10H2O

U. Lee and H.-C. Joo

Online 17 January 2004

Key indicators

checkCIF/PLATON results

No syntax errors found




Alert level A
PLAT306_ALERT_2_A Isolated Oxygen Atom (H-atoms Missing ?) .......        OW1
Author Response: Explained in _publ_section_exptl_refinement 
PLAT306_ALERT_2_A Isolated Oxygen Atom (H-atoms Missing ?) .......        OW2
Author Response: Explained in _publ_section_exptl_refinement 
PLAT306_ALERT_2_A Isolated Oxygen Atom (H-atoms Missing ?) .......        OW3
Author Response: Explained in _publ_section_exptl_refinement 
PLAT306_ALERT_2_A Isolated Oxygen Atom (H-atoms Missing ?) .......        OW4
Author Response: Explained in _publ_section_exptl_refinement 
PLAT306_ALERT_2_A Isolated Oxygen Atom (H-atoms Missing ?) .......        OW5
Author Response: Explained in _publ_section_exptl_refinement 
PLAT306_ALERT_2_A Isolated Oxygen Atom (H-atoms Missing ?) .......        OW6
Author Response: Explained in _publ_section_exptl_refinement 

Alert level B
PLAT430_ALERT_2_B Short Inter D...A Contact  OC2    ..  OW6      =       2.74 Ang.
Author Response: Those are normal values in the polyoxometalates. (Strong hydrogen-bonding.) 
PLAT430_ALERT_2_B Short Inter D...A Contact  OB7    ..  OW5      =       2.77 Ang.
Author Response: Those are normal values in the polyoxometalates. (Strong hydrogen-bonding.) 
PLAT430_ALERT_2_B Short Inter D...A Contact  OB7    ..  OW5      =       2.80 Ang.
Author Response: Those are normal values in the polyoxometalates. (Strong hydrogen-bonding.) 
PLAT430_ALERT_2_B Short Inter D...A Contact  OB8    ..  OW4      =       2.83 Ang.
Author Response: Those are normal values in the polyoxometalates. (Strong hydrogen-bonding.) 
PLAT430_ALERT_2_B Short Inter D...A Contact  OW1    ..  OW6      =       2.84 Ang.
Author Response: Those are normal values in the polyoxometalates. (Strong hydrogen-bonding.) 

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                    2
           From the CIF: _chemical_formula_weight          1317.96
           TEST: Calculate formula weight from _atom_site_*
           atom     mass    num     sum
           V        50.94   10.00  509.42
           O        16.00   38.00  607.96
           H         1.01    0.00    0.00
           K        39.10    4.00  156.39
           Na       22.99    1.00   22.99
           Calculated formula weight             1296.76
PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings    Differ ....          ?
Author Response: Because H atoms of H2O were not included. 
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
Author Response: Because H atoms of H2O were not included. 
PLAT043_ALERT_1_C Check Reported Molecular Weight ................    1317.96
Author Response: Because H atoms of H2O were not included. 
PLAT044_ALERT_1_C Calculated and Reported Dx Differ ..............          ?
Author Response: Because H atoms of H2O were not included. 
PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)...          ?
Author Response: Because H atoms of H2O were not included. 
PLAT128_ALERT_4_C Non-standard setting of Space group P2/c    ....    P2/n          
PLAT430_ALERT_2_C Short Inter D...A Contact  OB9    ..  OW1      =       2.85 Ang.
Author Response: Those are normal values in the polyoxometalates. (Strong hydrogen-bonding.) 
PLAT430_ALERT_2_C Short Inter D...A Contact  OW1    ..  OW6      =       2.86 Ang.
Author Response: Those are normal values in the polyoxometalates. (Strong hydrogen-bonding.) 
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........         20
Author Response: Explained in the 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:H21 K4 Na1 O38 V10
            Atom count from the _atom_site data:  K4 Na1 O38 V10
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  H21 K4 Na O38 V10
           TEST: Compare cell contents of formula and atom_site data

           atom    Z*formula  cif sites diff
           H         42.00      0.00   42.00
           K          8.00      8.00    0.00
           Na         2.00      2.00    0.00
           O         76.00     76.00    0.00
           V         20.00     20.00    0.00


   6 ALERT level A = In general: serious problem
   5 ALERT level B = Potentially serious problem
  10 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
   2 ALERT type 4 Improvement, methodology, query or suggestion

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