Acta Cryst. (2012). E68, m26-m27  [ doi:10.1107/S160053681105094X ]

Di--oxido-bis[(2-ethoxy-6-{[2-(2-hydroxyethylamino)ethylimino]methyl}phenolato-³N,N',O¹)oxidovanadium(V)]

F.-M. Wang

Online 10 December 2011

Key indicators

• Single-crystal X-ray study
• T = 298 K
• Mean (C-C) = 0.005 Å
• R factor = 0.055
• wR factor = 0.172
• Data-to-parameter ratio = 16.6

checkCIF/PLATON results

No syntax errors found




Alert level C
DIFMX01_ALERT_2_C  The maximum difference density is > 0.1*ZMAX*0.75
            _refine_diff_density_max given =      1.849
            Test value =      1.725
DIFMX02_ALERT_1_C  The maximum difference density is > 0.1*ZMAX*0.75
            The relevant atom site should be identified.
PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density ....       3.42      
PLAT097_ALERT_2_C Large Reported Max.  (Positive) Residual Density       1.85 eA-3 
PLAT230_ALERT_2_C Hirshfeld Test Diff for    O3     --  C13     ..        5.7 su   
PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) .....          1      
PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L=  0.600         14      
PLAT912_ALERT_4_C Missing # of FCF Reflections Above STh/L=  0.600         11      
PLAT971_ALERT_2_C Large Calcd. Non-Metal Positive Residual Density       1.66 eA-3 

Alert level G
PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite          2      
PLAT005_ALERT_5_G No _iucr_refine_instructions_details in CIF ....          ?
PLAT128_ALERT_4_G Alternate Setting of Space-group P21/c   .......      P21/n      
PLAT232_ALERT_2_G Hirshfeld Test Diff (M-X)  V1     --  O4      ..        5.3 su   
PLAT793_ALERT_4_G The Model has Chirality at N2      (Verify) ....          S      
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......          1      

   0 ALERT level A = Most likely a serious problem - resolve or explain
   0 ALERT level B = A potentially serious problem, consider carefully
   9 ALERT level C = Check. Ensure it is not caused by an omission or oversight
   6 ALERT level G = General information/check it is not something unexpected

   1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   7 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
   1 ALERT type 5 Informative message, check

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