(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2011). E67, o2664 [ doi:10.1107/S1600536811037044 ]

1-(6,8-Dibromo-2-methylquinolin-3-yl)ethanone

R. Prasath, P. Bhavana, S. W. Ng and E. R. T. Tiekink

Online 17 September 2011

Key indicators

Single-crystal X-ray study
T = 100 K
Mean (C-C) = 0.007 Å
R factor = 0.049
wR factor = 0.139
Data-to-parameter ratio = 15.2

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT029_ALERT_3_B _diffrn_measured_fraction_theta_full Low .......      0.952      

Alert level C
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...        3.1 Ratio
PLAT341_ALERT_3_C Low Bond Precision on  C-C Bonds ...............     0.0070 Ang  
PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L=  0.600         43      
PLAT912_ALERT_4_C Missing # of FCF Reflections Above STh/L=  0.600        180      
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 CIF ....          ?
PLAT380_ALERT_4_G Check Incorrectly? Oriented X(sp2)-Methyl Moiety        C10     
PLAT431_ALERT_2_G Short Inter HL..A Contact  Br1    ..  Br1     ..       3.55 Ang. 
PLAT431_ALERT_2_G Short Inter HL..A Contact  Br3    ..  Br3     ..       3.55 Ang. 

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

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