(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2012). E68, o2681
[ doi:10.1107/S1600536812034551 ]

2,3-Dibromo-3-(4-chlorophenyl)-1-(4-nitrothiophen-2-yl)propan-1-one

H.-K. Fun, S. Arshad, S. Shetty, B. Kalluraya and M. Babu

Key indicators

Single-crystal X-ray study
T = 100 K
Mean () = 0.000 Å
Disorder in main residue
R factor = 0.041
wR factor = 0.112
Data-to-parameter ratio = 18.3

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L=  0.600          8      

Alert level G
PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite         34      
PLAT003_ALERT_2_G Number of Uiso or Uij Restrained Atom Sites ....         42      
PLAT005_ALERT_5_G No _iucr_refine_instructions_details in CIF ....          ?
PLAT083_ALERT_2_G SHELXL Second Parameter in WGHT Unusually Large.       5.46      
PLAT301_ALERT_3_G Note: Main Residue  Disorder ...................        100 Perc.
PLAT720_ALERT_4_G Number of Unusual/Non-Standard Labels ..........          6      
PLAT793_ALERT_4_G The Model has Chirality at C7      (Verify) ....          R      
PLAT793_ALERT_4_G The Model has Chirality at C8      (Verify) ....          S      
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......        504      
PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L=  0.600         39      

   0 ALERT level A = Most likely a serious problem - resolve or explain
   0 ALERT level B = A potentially serious problem, consider carefully
   1 ALERT level C = Check. Ensure it is not caused by an omission or oversight
  10 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
   3 ALERT type 3 Indicator that the structure quality may be low
   4 ALERT type 4 Improvement, methodology, query or suggestion
   1 ALERT type 5 Informative message, check