(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2012). E68, o3361
[ doi:10.1107/S1600536812046077 ]

4-Aminopyridinium 2-chloro-4-nitrobenzoate monohydrate

K. L. Savig and A. Lemmerer

Key indicators

Single-crystal X-ray study
T = 173 K
Mean (C-C) = 0.002 Å
R factor = 0.043
wR factor = 0.122
Data-to-parameter ratio = 16.5

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT245_ALERT_2_C U(iso) H1W     Smaller than U(eq) O1W     by ...      0.029 AngSq
PLAT245_ALERT_2_C U(iso) H2W     Smaller than U(eq) O1W     by ...      0.013 AngSq
PLAT975_ALERT_2_C Positive Residual Density at 0.66A from O1W    .       0.52 eA-3 

Alert level G
PLAT005_ALERT_5_G No _iucr_refine_instructions_details  in the CIF          ?
PLAT042_ALERT_1_G Calc. and Reported MoietyFormula Strings  Differ          ?
PLAT063_ALERT_4_G Crystal Size Likely too Large for Beam Size ....       0.78 mm   

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