Acta Cryst. (2012). E68, i1  [ doi:10.1107/S1600536811050987 ]

Redetermination of LaZn₅ based on single crystal X-ray diffraction data

I. Oshchapovsky, O. Zelinska, B. Rozdzynska-Kielbik and V. Pavlyuk

Online 3 December 2011

Key indicators

• Single-crystal X-ray study
• T = 296 K
• Mean (La-Zn) = 0.001 Å
• R factor = 0.018
• wR factor = 0.037
• Data-to-parameter ratio = 8.1

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT088_ALERT_3_C Poor Data / Parameter Ratio ....................       8.11      
PLAT752_ALERT_4_C Angle   Calc      126.54, Rep   126.54(1) ......  Senseless su   
              ZN2  -ZN1  -LA1     1.555   1.555   1.555      #        104      
PLAT973_ALERT_2_C Large Calcd. Positive Residual Density on    La1       1.02 eA-3 

Alert level G
PLAT004_ALERT_5_G Info: Polymeric Structure Found with Dimension .          1      
PLAT005_ALERT_5_G No _iucr_refine_instructions_details in CIF ....          ?
PLAT152_ALERT_1_G The Supplied and Calc. Volume s.u. Differ by ...          3 Units

   0 ALERT level A = Most likely a serious problem - resolve or explain
   0 ALERT level B = A potentially serious problem, consider carefully
   3 ALERT level C = Check. Ensure it is not caused by an omission or oversight
   3 ALERT level G = General information/check it is not something unexpected

   1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   1 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
   1 ALERT type 4 Improvement, methodology, query or suggestion
   2 ALERT type 5 Informative message, check

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