(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2011). E67, o406 [ doi:10.1107/S1600536811001553 ]

4-Hydrazinyl-1-isobutyl-1H-imidazo[4,5-c]quinoline

W.-S. Loh, H.-K. Fun, R. Kayarmar, S. Viveka and G. K. Nagaraja

Online 15 January 2011

Key indicators

Single-crystal X-ray study
T = 100 K
Mean (C-C) = 0.001 Å
R factor = 0.040
wR factor = 0.137
Data-to-parameter ratio = 24.2

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT934_ALERT_3_B Number of (Iobs-Icalc)/SigmaW .gt. 10 Outliers .          3      

Alert level C
DIFMX01_ALERT_2_C  The maximum difference density is > 0.1*ZMAX*0.75
            _refine_diff_density_max given =      0.529
            Test value =      0.525
DIFMX02_ALERT_1_C  The maximum difference density is > 0.1*ZMAX*0.75
            The relevant atom site should be identified.
PLAT097_ALERT_2_C Large Reported Max.  (Positive) Residual Density       0.53 eA-3 
PLAT420_ALERT_2_C D-H Without Acceptor       N5     -   H2N5   ...          ?      
PLAT420_ALERT_2_C D-H Without Acceptor       N5     -   H1N5   ...          ?      
PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L=  0.600         35      
PLAT918_ALERT_3_C Reflection(s) # with I(obs) much smaller I(calc)          2      
PLAT912_ALERT_4_C Missing # of FCF Reflections Above STh/L=  0.600         54      

Alert level G
PLAT063_ALERT_4_G Crystal Size Likely too Large for Beam Size ....       0.68 mm   
PLAT154_ALERT_1_G The su's on the Cell Angles are Equal  (x 10000)        100 Deg. 
PLAT720_ALERT_4_G Number of Unusual/Non-Standard Labels ..........          3      

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

   2 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
   3 ALERT type 3 Indicator that the structure quality may be low
   3 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check