(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2013). E69, o336
[ doi:10.1107/S1600536813003097 ]

rac-3,3,3-Trifluorolactic acid

T. Gerber and R. Betz

Key indicators

Single-crystal X-ray study
T = 200 K
Mean (C-C) = 0.002 Å
R factor = 0.031
wR factor = 0.081
Data-to-parameter ratio = 16.0

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         C3

Author Response: scattering sites assigned correctly

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 ....          2      

Alert level G
PLAT005_ALERT_5_G No _iucr_refine_instructions_details  in the CIF          ?
PLAT007_ALERT_5_G Note: Number of Unrefined D-H Atoms ............          2

Author Response: hydrogen atoms of hydroxyl groups were treated with HFIX 147 instructions

PLAT793_ALERT_4_G The Model has Chirality at C2      (Verify) ....          S

Author Response: check of ORTEP plot shows correct assignment of chirality

PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L=  0.600          3      

   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
   4 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
   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