(IUCr) Crystallography Journals Online checkcif report

Acta Cryst. (2009). E65, i48 [ doi:10.1107/S1600536809019679 ]

Potassium aquaterbium(III) oxalate sulfate

Y.-G. Sun, M. Guo, G. Xiong, B. Jiang and L. Wang

Online 6 June 2009

Key indicators

Single-crystal X-ray study
T = 113 K
Mean (C-C) = 0.009 Å
R factor = 0.023
wR factor = 0.051
Data-to-parameter ratio = 8.5

checkCIF/PLATON results

No syntax errors found



Alert level A
DIFF020_ALERT_1_A  _diffrn_standards_interval_count and
            _diffrn_standards_interval_time are missing. Number of measurements
            between standards or time (min) between standards.
DIFF022_ALERT_1_A  _diffrn_standards_decay_% is missing
            Percentage decrease in standards intensity.
PLAT073_ALERT_1_A H-atoms ref, but _hydrogen_treatment reported as     constr     

Alert level C
REFNR01_ALERT_3_C  Ratio of reflections to parameters is < 10 for a
            centrosymmetric structure
            sine(theta)/lambda                0.5948
            Proportion of unique data used    0.8193
            Ratio reflections to parameters   8.4961
PLAT088_ALERT_3_C Poor Data / Parameter Ratio ....................       8.50      
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       3.25 Ratio
PLAT342_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang ...          9      
PLAT048_ALERT_1_C MoietyFormula Not Given ........................          ?
PLAT480_ALERT_4_C Long H...A H-Bond Reported H9B    ..  O7      ..       2.83 Ang. 
PLAT732_ALERT_1_C Angle   Calc       98(5), Rep    97.7(13) ......       3.85 su-Ra
              H9A  -O9   -H9B     1.555   1.555   1.555                        
PLAT774_ALERT_1_C Suspect X-Y Bond in CIF:   K1     --  S1      ..       3.73 Ang. 

Alert level G
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......         24      
PLAT764_ALERT_4_G Overcomplete CIF Bond List Detected (Rep/Expd) .       1.58 Ratio

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

   6 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   0 ALERT type 2 Indicator that the structure model may be wrong or deficient
   5 ALERT type 3 Indicator that the structure quality may be low
   2 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check