(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2012). E68, o2805
[ doi:10.1107/S1600536812036690 ]

Redetermination of 4-cyanopyridine N-oxide

R. Moreno-Fuquen, C. Arana and C. A. De Simone

Key indicators

Single-crystal X-ray study
T = 295 K
Mean (C-C) = 0.002 Å
R factor = 0.057
wR factor = 0.169
Data-to-parameter ratio = 14.9

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT480_ALERT_4_C Long H...A H-Bond Reported H2     ..  N2      ..       2.68 Ang. 
PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L=  0.600         16      
PLAT913_ALERT_3_C Missing # of Very Strong Reflections in FCF ....         10      

Alert level G
PLAT005_ALERT_5_G No _iucr_refine_instructions_details in CIF ....          ?
PLAT072_ALERT_2_G SHELXL First  Parameter in WGHT Unusually Large.       0.10      
PLAT371_ALERT_2_G Long   C(sp2)-C(sp1) Bond  C3     -   C6     ...       1.43 Ang. 
PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #          3     
            N2  -C6  -C3  -C4   -167.00 14.00   1.555   1.555   1.555   1.555  
PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L=  0.600         31      

   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
   5 ALERT level G = General information/check it is not something unexpected

   0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   2 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
   3 ALERT type 4 Improvement, methodology, query or suggestion
   1 ALERT type 5 Informative message, check