Acta Cryst. (2012). E68, m55-m56  [ doi:10.1107/S1600536811053311 ]

catena-Poly[[(diaquacalcium)-bis(-2-fluorobenzoato)-1':1³O:O,O';1:1''³O,O':O] 2,2'-bipyridine hemisolvate]

B.-S. Zhang, J.-L. Lin, X.-F. Jin, R. Huang and L.-L. Luo

Online 17 December 2011

Key indicators

• Single-crystal X-ray study
• T = 295 K
• Mean (C-C) = 0.009 Å
• Disorder in main residue
• R factor = 0.061
• wR factor = 0.214
• Data-to-parameter ratio = 12.2

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT420_ALERT_2_B D-H Without Acceptor       O2     -   H2B    ...          ?      
PLAT774_ALERT_1_B Suspect X-Y Bond in CIF:   CA1    --  CA1     ..       4.05 Ang. 
PLAT774_ALERT_1_B Suspect X-Y Bond in CIF:   CA1    --  CA1     ..       4.11 Ang. 

Alert level C
PLAT165_ALERT_3_C Nr. of Status R Flagged Non-Hydrogen Atoms .....          2      
PLAT213_ALERT_2_C Atom C13             has ADP max/min Ratio .....        3.3 prola
PLAT213_ALERT_2_C Atom C16             has ADP max/min Ratio .....        3.2 prola
PLAT213_ALERT_2_C Atom C18             has ADP max/min Ratio .....        3.1 prola
PLAT213_ALERT_2_C Atom C13'            has ADP max/min Ratio .....        3.3 prola
PLAT213_ALERT_2_C Atom C16'            has ADP max/min Ratio .....        3.2 prola
PLAT213_ALERT_2_C Atom C18'            has ADP max/min Ratio .....        3.1 prola
PLAT230_ALERT_2_C Hirshfeld Test Diff for    C13    --  C14     ..        5.3 su   
PLAT230_ALERT_2_C Hirshfeld Test Diff for    C13    --  C19     ..        5.2 su   
PLAT230_ALERT_2_C Hirshfeld Test Diff for    C19    --  C13'    ..        5.8 su   
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for         O5     
PLAT341_ALERT_3_C Low Bond Precision on  C-C Bonds ...............     0.0085 Ang  
PLAT480_ALERT_4_C Long H...A H-Bond Reported H2B    ..  F1      ..       2.62 Ang. 
PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) .....          6      
PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L=  0.595          5      
PLAT973_ALERT_2_C Large Calcd. Positive Residual Density on    Ca1       1.04 eA-3 

Alert level G
PLAT004_ALERT_5_G Info: Polymeric Structure Found with Dimension .          1      
PLAT005_ALERT_5_G No _iucr_refine_instructions_details in CIF ....          ?
PLAT154_ALERT_1_G The su's on the Cell Angles are Equal ..........    0.03000 Deg. 
PLAT242_ALERT_2_G Check Low       Ueq as Compared to Neighbors for        C14     
PLAT301_ALERT_3_G Note: Main Residue  Disorder ...................         26 Perc.
PLAT764_ALERT_4_G Overcomplete CIF Bond List Detected (Rep/Expd) .       1.14 Ratio
PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF .... #        174     
              C13  -C19  -C13'    1.555   1.555   1.555              4.80 Deg. 
PLAT811_ALERT_5_G No ADDSYM Analysis: Too Many Excluded Atoms ....          !

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

   3 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
  13 ALERT type 2 Indicator that the structure model may be wrong or deficient
   5 ALERT type 3 Indicator that the structure quality may be low
   3 ALERT type 4 Improvement, methodology, query or suggestion
   3 ALERT type 5 Informative message, check

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