(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2009). E65, o844 [ doi:10.1107/S1600536809010125 ]

3-[4-(Trifluoromethyl)phenyl]propanoic acid

J.-N. Guan, X.-J. Kong, B. Xu, J.-H. Liang and N. Song

Online 25 March 2009

Key indicators

Single-crystal X-ray study
T = 298 K
Mean (C-C) = 0.006 Å
Disorder in main residue
R factor = 0.068
wR factor = 0.178
Data-to-parameter ratio = 13.7

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for         C4     
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for         C6     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         C2     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         C5     
PLAT340_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang ...          6      
PLAT152_ALERT_1_C Supplied and Calc Volume s.u. Inconsistent .....          ?
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          1      
              C10 H9 F3 O2                                                     

Alert level G
PLAT301_ALERT_3_G Note Main Residue  Disorder ....................      17.00 Perc.
PLAT066_ALERT_1_G Predicted and Reported Transmissions Identical .          ?
PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF ......      40.00 Deg. 
              F1'  -C1   -F3      1.555   1.555   1.555                        
PLAT811_ALERT_5_G No ADDSYM Analysis: Too Many Excluded Atoms ....          !

   0 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
   7 ALERT level C = Check and explain
   4 ALERT level G = General alerts; check

   2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   4 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
   1 ALERT type 5 Informative message, check