(IUCr) Crystallography Journals Online checkcif report

Acta Cryst. (2006). E62, i201-i203 [ doi:10.1107/S1600536806034362 ]
K₂NaH[GeW₁₂O₄₀]·7H₂O, with a Keggin-type heteropolyoxoanion

Q.-X. Han, J.-P. Wang and L.-H. Song

Online 6 September 2006
Key indicators

Single-crystal X-ray study
T = 293 K
Mean (O-O) = 0.020 Å
H-atom completeness 54%
Disorder in solvent or counterion
R factor = 0.036
wR factor = 0.076
Data-to-parameter ratio = 15.0
checkCIF/PLATON results

No syntax errors found




Alert level C
ABSTM02_ALERT_3_C  The ratio of expected to reported Tmax/Tmin(RR) is > 1.10
            Tmin and Tmax reported:      0.174     0.295
            Tmin and Tmax expected:      0.089     0.199
            RR =      1.319
            Please check that your absorption correction is appropriate.
STRVA01_ALERT_4_C           Flack test results are ambiguous.
           From the CIF: _refine_ls_abs_structure_Flack    0.610
           From the CIF: _refine_ls_abs_structure_Flack_su    0.030
PLAT033_ALERT_2_C Flack Parameter Value Deviates from Zero .......       0.61      
PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings    Differ ....          ?
PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............       0.33 Ratio
PLAT060_ALERT_3_C Ratio Tmax/Tmin (Exp-to-Rep) (too) Large .......       1.35      
PLAT062_ALERT_4_C Rescale T(min) & T(max) by .....................       0.67      
PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)...          ?
PLAT076_ALERT_1_C Occupancy       0.50 less than 1.0 for Sp.pos  .        O3W      
PLAT127_ALERT_1_C Implicit Hall Symbol  Inconsistent with Explicit     P62 2c      
PLAT213_ALERT_2_C Atom W2      has ADP max/min Ratio .............       3.80 oblat
PLAT302_ALERT_4_C Anion/Solvent Disorder .........................      12.00 Perc.
PLAT430_ALERT_2_C Short Inter D...A Contact  O1     ..  O3W     ..       2.88 Ang. 
PLAT602_ALERT_4_C VERY LARGE Solvent Accessible VOID(S) in Structure        !
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........          2      
PLAT731_ALERT_1_C Bond    Calc    0.88(17), Rep     0.87(5) ......       3.40 su-Ra
              O1W  -H1WA    1.555   1.555                                      
PLAT731_ALERT_1_C Bond    Calc    0.87(15), Rep     0.87(5) ......       3.00 su-Ra
              O1W  -H1WB    1.555   1.555                                      
PLAT752_ALERT_4_C Angle   Calc      178.00, Rep     178(10) ......  Senseless su   
              K1   -O1W  -H1WA    1.555   1.555   1.555                        
PLAT752_ALERT_4_C Angle   Calc       75.00, Rep      75(10) ......  Senseless su   
              H1WA -O1W  -H1WB    1.555   1.555   1.555                        
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......      15.00 Deg. 
              NA1  -O1W  -H1WB    1.555   1.555   1.555                        
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          1      
              Ge O40 W12                                                       
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          2      
              H2 O                                                             
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          3      
              O3                                                               
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          4      
              O                                                                
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          5      
              K                                                                
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          6      
              Na                                                               

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:H15 Ge1 K2 Na1 O47 W12
            Atom count from the _atom_site data:  H8 Ge1 K2 Na1 O47 W12
ABSTM02_ALERT_3_G  When printed, the submitted absorption T values will be
            replaced by the scaled T values. Since the ratio of scaled T's
            is identical to the ratio of reported T values, the scaling
            does not imply a change to the absorption corrections used in
            the study.
            Ratio of Tmax expected/reported      0.674
            Tmax scaled      0.199 Tmin scaled      0.117
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    3
           From the CIF: _chemical_formula_sum  Ge H15 K2 Na1 O47 W12
           TEST: Compare cell contents of formula and atom_site data

           atom    Z*formula  cif sites diff
           Ge         3.00      3.00    0.00
           H         45.00     24.00   21.00
           K          6.00      6.00    0.00
           Na         3.00      3.00    0.00
           O        141.00    141.00    0.00
           W         36.00     36.00    0.00
REFLT03_ALERT_4_G Please check that the estimate of the number of Friedel pairs is
            correct. If it is not, please give the correct count in the
            _publ_section_exptl_refinement section of the submitted CIF.
           From the CIF: _diffrn_reflns_theta_max           25.05
           From the CIF: _reflns_number_total               2318
           Count of symmetry unique reflns         1405
           Completeness (_total/calc)            164.98%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured       913
           Fraction of Friedel pairs measured     0.650
           Are heavy atom types Z>Si present        yes
PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature        293 K    
PLAT200_ALERT_1_G Check the Reported _diffrn_ambient_temperature .        293 K    

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

  11 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   5 ALERT type 2 Indicator that the structure model may be wrong or deficient
   3 ALERT type 3 Indicator that the structure quality may be low
  14 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check
K2NaH[GeW12O40]·7H2O, with a Keggin-type heteropolyoxoanion

Q.-X. Han, J.-P. Wang and L.-H. Song

Key indicators

checkCIF/PLATON results

K₂NaH[GeW₁₂O₄₀]·7H₂O, with a Keggin-type heteropolyoxoanion
