(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2012). E68, o2815
[ doi:10.1107/S1600536812036756 ]

(E)-4-(2-Hydroxy-3-methoxybenzylideneamino)-6-methyl-3-sulfanylidene-3,4-dihydro-1,2,4-triazin-5(2H)-one

B. Shirinkam, M. Tabatabaee, M. Gassemzadeh and B. Neumuller

Key indicators

Single-crystal X-ray study
T = 100 K
Mean (C-C) = 0.010 Å
R factor = 0.063
wR factor = 0.148
Data-to-parameter ratio = 13.4

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT026_ALERT_3_B Ratio Observed / Unique Reflections too Low ....         32 Perc.

Alert level C
GOODF01_ALERT_2_C  The least squares goodness of fit parameter lies
            outside the range 0.80 <> 2.00
            Goodness of fit given =      0.687
RINTA01_ALERT_3_C  The value of Rint is greater than 0.12
            Rint given   0.168
PLAT340_ALERT_3_C Low Bond Precision on  C-C Bonds ...............     0.0096 Ang  
PLAT906_ALERT_3_C Large K value in the Analysis of Variance ......     29.383      
PLAT906_ALERT_3_C Large K value in the Analysis of Variance ......      2.357      
PLAT906_ALERT_3_C Large K value in the Analysis of Variance ......      7.377      
PLAT906_ALERT_3_C Large K value in the Analysis of Variance ......      2.400      
PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L=  0.600          2      

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      
PLAT908_ALERT_2_G Max. Perc. Data with I .gt. 2*s(I) per Res.Shell      74.04 Perc.
PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L=  0.600          8      

   0 ALERT level A = Most likely a serious problem - resolve or explain
   1 ALERT level B = A potentially serious problem, consider carefully
   8 ALERT level C = Check. Ensure it is not caused by an omission or oversight
   4 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
   8 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