(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2010). E66, o781-o782 [ doi:10.1107/S1600536810008202 ]

2-Amino-4-methylpyridinium trifluoroacetate

M. Hemamalini and H.-K. Fun

Online 10 March 2010

Key indicators

Single-crystal X-ray study
T = 296 K
Mean (C-C) = 0.004 Å
Disorder in main residue
R factor = 0.070
wR factor = 0.187
Data-to-parameter ratio = 16.3

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT242_ALERT_2_B Check Low       Ueq as Compared to Neighbors for        C8A     
PLAT242_ALERT_2_B Check Low       Ueq as Compared to Neighbors for        C8B     

Alert level C
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C7A     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C7B     
PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L=  0.600          2      
PLAT912_ALERT_4_C Missing # of FCF Reflections Above STh/L=  0.600         46      

Alert level G
PLAT301_ALERT_3_G Note: Main Residue  Disorder ...................      17.00 Perc.
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......        114      
PLAT960_ALERT_3_G Number of Intensities with I .LT. - 2*sig(I) ..           1      
PLAT720_ALERT_4_G Number of Unusual/Non-Standard Labels ..........         18      
PLAT811_ALERT_5_G No ADDSYM Analysis: Too Many Excluded Atoms ....          !

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

   0 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
   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