Acta Cryst. (2012). E68, m373-m374  [ doi:10.1107/S1600536812008902 ]

Diaquabis(5-carboxy-2-ethyl-1H-imidazole-4-carboxylato-²N³,O⁴)cobalt(II) trihydrate

D.-L. Miao, S.-J. Li, W.-D. Song, S.-W. Tong and S. W. Ng

Online 3 March 2012

Key indicators

• Single-crystal X-ray study
• T = 293 K
• Mean (C-C) = 0.005 Å
• R factor = 0.035
• wR factor = 0.102
• Data-to-parameter ratio = 15.6

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT042_ALERT_1_C Calc. and Reported MoietyFormula Strings  Differ          ?
PLAT415_ALERT_2_C Short Inter D-H..H-X       H5W    ..  H7B     ..       2.12 Ang. 
PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) .....          3      
PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L=  0.600          3      
PLAT912_ALERT_4_C Missing # of FCF Reflections Above STh/L=  0.600         16      

Alert level G
PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite          4      
PLAT005_ALERT_5_G No _iucr_refine_instructions_details in CIF ....          ?
PLAT007_ALERT_5_G Note: Number of Unrefined D-H Atoms ............          9      
PLAT154_ALERT_1_G The su's on the Cell Angles are Equal ..........    0.03000 Deg. 
PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature        293 K    
PLAT200_ALERT_1_G Check the Reported   _diffrn_ambient_temperature        293 K    
PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #          3     
            N2  -CO1 -N2  -C3     10.00  0.00   2.656   1.555   1.555   1.555  
PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #          8     
            N2  -CO1 -N2  -C1      8.00  0.00   2.656   1.555   1.555   1.555  
PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         15     
            O1  -CO1 -O1  -C4     14.00  0.00   2.656   1.555   1.555   1.555  
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......          5      

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

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

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