(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2008). E64, o1878-o1879 [ doi:10.1107/S1600536808027761 ]

4-Aminopyridinium 4-nitrobenzoate 4-nitrobenzoic acid

C. K. Quah, S. R. Jebas and H.-K. Fun

Key indicators

Single-crystal X-ray study
T = 100 K
Mean (C-C) = 0.001 Å
R factor = 0.044
wR factor = 0.133
Data-to-parameter ratio = 23.4

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT230_ALERT_2_B Hirshfeld Test Diff for    O3B    --  C7B     ..       7.06 su   

Alert level C
PLAT230_ALERT_2_C Hirshfeld Test Diff for    O1A    --  N1A     ..       5.53 su   
PLAT432_ALERT_2_C Short Inter X...Y Contact  O2B    ..  C11     ..       3.01 Ang. 
PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical .          ?
PLAT154_ALERT_1_C The su's on the Cell Angles are Equal  (x 10000)        100 Deg. 
PLAT180_ALERT_4_C Check Cell Rounding: # of Values Ending with 0 =          5      
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Labels ..........         10      

Alert level G
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......          1      

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

   2 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
   2 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check