(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2012). E68, o2319
[ doi:10.1107/S1600536812029339 ]

4-[3-(Pyridin-4-yl)propyl]pyridinium 2-carboxybenzoate

W. Xu and J.-L. Qi

Key indicators

Single-crystal X-ray study
T = 295 K
Mean (C-C) = 0.002 Å
R factor = 0.042
wR factor = 0.118
Data-to-parameter ratio = 15.6

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT782_ALERT_2_B Unusual geometry for C-CO2   moiety involving ..         C13     

Alert level C
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....        2.2      
PLAT334_ALERT_2_C Small Average Benzene  C-C Dist. C10    -C10_a         1.36 Ang. 
PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) .....          2      
PLAT912_ALERT_4_C Missing # of FCF Reflections Above STh/L=  0.600        158      

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

   0 ALERT level A = Most likely a serious problem - resolve or explain
   1 ALERT level B = A potentially serious problem, consider carefully
   4 ALERT level C = Check. Ensure it is not caused by an omission or oversight
   2 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
   1 ALERT type 3 Indicator that the structure quality may be low
   1 ALERT type 4 Improvement, methodology, query or suggestion
   2 ALERT type 5 Informative message, check