Acta Cryst. (2012). E68, m28  [ doi:10.1107/S1600536811052287 ]

Poly[[diaquabis(₂-4,4'-bipyridyl)iron(II)] bis{2-[(3-carboxypyridin-2-yl)disulfanyl]nicotinate}]

J.-J. Shan, S.-Y. Chai and Y.-L. Feng

Online 10 December 2011

Key indicators

• Single-crystal X-ray study
• T = 296 K
• Mean (C-C) = 0.004 Å
• Disorder in main residue
• R factor = 0.047
• wR factor = 0.126
• Data-to-parameter ratio = 12.7

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for         S1     
PLAT313_ALERT_2_C Oxygen with three covalent bonds (rare) ........         O1     
PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) .....          1      
PLAT912_ALERT_4_C Missing # of FCF Reflections Above STh/L=  0.600         20      

Alert level G
PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite         23      
PLAT003_ALERT_2_G Number of Uiso or Uij Restrained Atom Sites ....         18      
PLAT004_ALERT_5_G Info: Polymeric Structure Found with Dimension .          1      
PLAT005_ALERT_5_G No _iucr_refine_instructions_details in CIF ....          ?
PLAT242_ALERT_2_G Check Low       Ueq as Compared to Neighbors for        C17     
PLAT301_ALERT_3_G Note: Main Residue  Disorder ...................          8 Perc.
PLAT432_ALERT_2_G Short Inter X...Y Contact  O1'    ..  C8      ..       2.96 Ang. 
PLAT720_ALERT_4_G Number of Unusual/Non-Standard Labels ..........          2      
PLAT811_ALERT_5_G No ADDSYM Analysis: Too Many Excluded Atoms ....          !
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......        127      

   0 ALERT level A = Most likely a serious problem - resolve or explain
   0 ALERT level B = A potentially serious problem, consider carefully
   4 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

   0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   6 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
   2 ALERT type 4 Improvement, methodology, query or suggestion
   3 ALERT type 5 Informative message, check

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