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Acta Cryst. (2004). E60, i55-i57  [ doi:10.1107/S1600536804004970 ]

A diprotonated hexatungstoplatinate(IV), Na6[H2PtW6O24]·22H2O

U. Lee, H.-C. Joo and K.-M. Park

Online 13 March 2004

Key indicators

checkCIF/PLATON results

No syntax errors found




Alert level A
PLAT306_ALERT_2_A Isolated Oxygen Atom (H-atoms Missing ?) .......        O13
Author Response: Explained in _publ_section_exptl_refinement 
PLAT306_ALERT_2_A Isolated Oxygen Atom (H-atoms Missing ?) .......        O14
Author Response: Explained in _publ_section_exptl_refinement 
PLAT306_ALERT_2_A Isolated Oxygen Atom (H-atoms Missing ?) .......        O15
Author Response: Explained in _publ_section_exptl_refinement 
PLAT306_ALERT_2_A Isolated Oxygen Atom (H-atoms Missing ?) .......        O16
Author Response: Explained in _publ_section_exptl_refinement 
PLAT306_ALERT_2_A Isolated Oxygen Atom (H-atoms Missing ?) .......        O17
Author Response: Explained in _publ_section_exptl_refinement 
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 
PLAT306_ALERT_2_A Isolated Oxygen Atom (H-atoms Missing ?) .......        O20
Author Response: Explained in _publ_section_exptl_refinement 
PLAT306_ALERT_2_A Isolated Oxygen Atom (H-atoms Missing ?) .......        O21
Author Response: Explained in _publ_section_exptl_refinement 
PLAT306_ALERT_2_A Isolated Oxygen Atom (H-atoms Missing ?) .......        O22
Author Response: Explained in _publ_section_exptl_refinement 
PLAT306_ALERT_2_A Isolated Oxygen Atom (H-atoms Missing ?) .......        O23
Author Response: Explained in _publ_section_exptl_refinement 

Alert level B
PLAT430_ALERT_2_B Short Inter D...A Contact  O1     ..  O16     ..       2.84 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  O2     ..  O14     ..       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  O3     ..  O23     ..       2.66 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  O4     ..  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  O5     ..  O13     ..       2.81 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  O6     ..  O20     ..       2.76 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  O7     ..  O19     ..       2.80 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  O7     ..  O16     ..       2.82 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  O11    ..  O21     ..       2.80 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    ..  O20     ..       2.79 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    ..  O23     ..       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  O15    ..  O17     ..       2.79 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    ..  O18     ..       2.82 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    ..  O18     ..       2.79 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                    1
           From the CIF: _chemical_formula_weight          2218.50
           TEST: Calculate formula weight from _atom_site_*
           atom     mass    num     sum
           W       183.85    6.00 1103.10
           O        16.00   46.00  735.95
           H         1.01    0.00    0.00
           Pt      195.08    1.00  195.08
           Na       22.99    6.00  137.94
           Calculated formula weight             2172.07
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. 
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 ................    2218.50
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. 
PLAT302_ALERT_4_C Anion/Solvent Disorder .........................       3.00 Perc. 
PLAT430_ALERT_2_C Short Inter D...A Contact  O5     ..  O18     ..       2.89 Ang.
Author Response: Those are normal values in the polyoxometalates or it means strong hydrogen-bonding interaction. 
PLAT430_ALERT_2_C Short Inter D...A Contact  O10    ..  O22     ..       2.85 Ang.
Author Response: Those are normal values in the polyoxometalates or it means strong hydrogen-bonding interaction. 
PLAT430_ALERT_2_C Short Inter D...A Contact  O12    ..  O18     ..       2.88 Ang.
Author Response: Those are normal values in the polyoxometalates or it means strong hydrogen-bonding interaction. 
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          9       
              O
Author Response: Because of groupping to related atoms. 
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #         12       
              O
Author Response: Because of groupping to related atoms. 

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:H46 Na6 O46 Pt1 W6
            Atom count from the _atom_site data:  Na6 O46 Pt1 W6
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    1
           From the CIF: _chemical_formula_sum  H46 Na6 O46 Pt W6
           TEST: Compare cell contents of formula and atom_site data

           atom    Z*formula  cif sites diff
           H         46.00      0.00   46.00
           Na         6.00      6.00    0.00
           O         46.00     46.00    0.00
           Pt         1.00      1.00    0.00
           W          6.00      6.00    0.00


  11 ALERT level A = In general: serious problem
  14 ALERT level B = Potentially serious problem
  12 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
  30 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
   3 ALERT type 4 Improvement, methodology, query or suggestion

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