Acta Cryst. (2012). E68, m462-m463  [ doi:10.1107/S1600536812011439 ]

Bis(guanidinium) tris(pyridine-2,6-dicarboxylato-³O²,N,O⁶)zirconate(II) tetrahydrate

M. Tabatabaee, M. Adineh, Z. Derikvand and J. Attar Gharamaleki

Online 24 March 2012

Key indicators

• Single-crystal X-ray study
• T = 120 K
• Mean (C-C) = 0.005 Å
• R factor = 0.056
• wR factor = 0.146
• Data-to-parameter ratio = 18.5

checkCIF/PLATON results

No syntax errors found



Alert level A
PLAT973_ALERT_2_A Large Calcd. Positive Residual Density on    Zr1       2.16 eA-3 

Alert level C
PLAT042_ALERT_1_C Calc. and Reported MoietyFormula Strings  Differ          ?
PLAT925_ALERT_1_C The Reported and Calculated Rho(max) Differ by .       1.29 eA-3 
PLAT975_ALERT_2_C Positive Residual Density at 0.90A from O5     .       0.82 eA-3 
PLAT975_ALERT_2_C Positive Residual Density at 0.66A from O2W    .       0.70 eA-3 
PLAT975_ALERT_2_C Positive Residual Density at 1.07A from O3     .       0.69 eA-3 
PLAT975_ALERT_2_C Positive Residual Density at 0.69A from O1W    .       0.53 eA-3 

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 ............         10      
PLAT083_ALERT_2_G SHELXL Second Parameter in WGHT Unusually Large.       8.43      
PLAT232_ALERT_2_G Hirshfeld Test Diff (M-X)  Zr1    --  N1      ..        5.3 su   
PLAT720_ALERT_4_G Number of Unusual/Non-Standard Labels ..........         10      
PLAT794_ALERT_5_G Note: Tentative Bond Valency for Zr1     (IV)          4.18      

   1 ALERT level A = Most likely a serious problem - resolve or explain
   0 ALERT level B = A potentially serious problem, consider carefully
   6 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

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

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