(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2012). E68, o2491
[ doi:10.1107/S1600536812032394 ]

5-Bromo-3-(3-fluorophenylsulfinyl)-2-methyl-1-benzofuran

H. D. Choi, P. J. Seo and U. Lee

Key indicators

Single-crystal X-ray study
T = 173 K
Mean (C-C) = 0.005 Å
Disorder in main residue
R factor = 0.043
wR factor = 0.115
Data-to-parameter ratio = 18.0

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT431_ALERT_2_C Short Inter HL..A  Contact  Br1    ..  O2      .       3.20 Ang.

Author Response: : Explained as a halogen bond in the abstract & comment.


Alert level G
PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite          4      
PLAT003_ALERT_2_G Number of Uiso or Uij Restrained Atom Sites ....          2      
PLAT005_ALERT_5_G No _iucr_refine_instructions_details in CIF ....          ?
PLAT042_ALERT_1_G Calc. and Reported MoietyFormula Strings  Differ          ?
PLAT301_ALERT_3_G Note: Main Residue  Disorder ...................         13 Perc.
PLAT302_ALERT_4_G Note: Anion/Solvent Disorder ...................        100 Perc.
PLAT811_ALERT_5_G No ADDSYM Analysis: Too Many Excluded Atoms ....          !
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......         14      
PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L=  0.600         16      

   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
   9 ALERT level G = General information/check it is not something unexpected

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