(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2012). E68, o3478
[ doi:10.1107/S160053681204785X ]

1-(4-Bromophenyl)-2-(2-chlorophenoxy)ethanone

S. S. Shenvi, A. M. Isloor, T. Gerber, E. Hosten and R. Betz

Key indicators

Single-crystal X-ray study
T = 200 K
Mean (C-C) = 0.005 Å
R factor = 0.041
wR factor = 0.125
Data-to-parameter ratio = 18.7

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT906_ALERT_3_C Large K value in the Analysis of Variance ......    136.993      
PLAT906_ALERT_3_C Large K value in the Analysis of Variance ......      2.188      
PLAT906_ALERT_3_C Large K value in the Analysis of Variance ......     31.322      
PLAT906_ALERT_3_C Large K value in the Analysis of Variance ......      2.025      
PLAT906_ALERT_3_C Large K value in the Analysis of Variance ......      9.208      
PLAT906_ALERT_3_C Large K value in the Analysis of Variance ......      2.158      
PLAT906_ALERT_3_C Large K value in the Analysis of Variance ......      5.370      
PLAT906_ALERT_3_C Large K value in the Analysis of Variance ......      2.472      
PLAT906_ALERT_3_C Large K value in the Analysis of Variance ......      2.370      
PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) .....          2      
PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L=  0.600          3      
PLAT913_ALERT_3_C Missing # of Very Strong Reflections in FCF ....          1      

Alert level G
PLAT005_ALERT_5_G No _iucr_refine_instructions_details  in the CIF          ?
PLAT434_ALERT_2_G Short Inter HL..HL Contact  Br1    ..  Br1     .       3.58 Ang.

Author Response: contact is mentioned in manuscript

PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L=  0.600         17      

   0 ALERT level A = Most likely a serious problem - resolve or explain
   0 ALERT level B = A potentially serious problem, consider carefully
  12 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

   0 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
  12 ALERT type 3 Indicator that the structure quality may be low
   1 ALERT type 4 Improvement, methodology, query or suggestion
   1 ALERT type 5 Informative message, check