Acta Cryst. (2005). E61, i35-i37  [ doi:10.1107/S1600536805005180 ]

K₆H₂[TiW₁₁CoO₄₀]·13H₂O, with a monotitanoundecatungstocobaltate(II) anion

W. Kraus, H. Stephan, A. Röllich, Z. Matejka and G. Reck

Online 26 February 2005

Key indicators

• Single-crystal X-ray study
• T = 273 K
• Mean (o-O) = 0.010 Å
• H-atom completeness 1%
• Disorder in main residue
• R factor = 0.039
• wR factor = 0.097
• Data-to-parameter ratio = 16.2

checkCIF/PLATON results

No syntax errors found



Alert level A
PLAT306_ALERT_2_A Isolated Oxygen Atom (H-atoms Missing ?) .......         O5     

PLAT306_ALERT_2_A Isolated Oxygen Atom (H-atoms Missing ?) .......         O6     

Alert level B
PLAT430_ALERT_2_B Short Inter D...A Contact  O4     ..  O5      ..       2.70 Ang.  

Alert level C
STRVA01_ALERT_4_C           Flack test results are ambiguous.
           From the CIF: _refine_ls_abs_structure_Flack    0.430
           From the CIF: _refine_ls_abs_structure_Flack_su    0.060
PLAT033_ALERT_2_C Flack Parameter Value Deviates from Zero .......       0.43       
PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings    Differ ....          ?
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical .          ?
PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)...          ?
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for         O3     
PLAT301_ALERT_3_C Main Residue  Disorder .........................      21.00 Perc. 
PLAT302_ALERT_4_C Anion/Solvent Disorder .........................      12.00 Perc. 
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......       0.00 Deg.  
              TI1  -O1   -W1     11.566   1.555  11.566                         
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......       0.00 Deg.  
              TI1  -O2   -W1      9.555   1.555   9.555                         
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......       0.00 Deg.  
              W1   -O2   -TI1     5.555   1.555   5.555                         
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......       0.00 Deg.  
              TI1  -O4   -W1      9.555   1.555   9.555                         

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:H28 Co1 K6 O53 Ti1 W11
            Atom count from the _atom_site data:  Co1 K6 O53 Ti1.004959 W11.0049
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  Co H28 K6 O53 Ti W11
           TEST: Compare cell contents of formula and atom_site data

           atom    Z*formula  cif sites diff
           Co         1.00      1.00    0.00
           H         28.00      0.00   28.00
           K          6.00      6.00    0.00
           O         53.00     53.00    0.00
           Ti         1.00      1.00    0.00
           W         11.00     11.00    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           30.44
           From the CIF: _reflns_number_total                730
           Count of symmetry unique reflns          429
           Completeness (_total/calc)            170.16%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured       301
           Fraction of Friedel pairs measured     0.702
           Are heavy atom types Z>Si present        yes

   2 ALERT level A = In general: serious problem
   1 ALERT level B = Potentially serious problem
  13 ALERT level C = Check and explain
   4 ALERT level G = General alerts; check

   6 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
  10 ALERT type 2 Indicator that the structure model may be wrong or deficient
   1 ALERT type 3 Indicator that the structure quality may be low
   3 ALERT type 4 Improvement, methodology, query or suggestion

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