Acta Cryst. (2011). E67, m687  [ doi:10.1107/S1600536811015571 ]

Aqua(di-2-pyridylamine-²N²,N^2')(pyridine-2,6-dicarboxylato-³O²,N,O⁶)zinc monohydrate

F. Durkaya, N. Dege, G. Demirtas and I. Uçar

Online 7 May 2011

Key indicators

• Single-crystal X-ray study
• T = 296 K
• Mean (C-C) = 0.003 Å
• R factor = 0.028
• wR factor = 0.071
• Data-to-parameter ratio = 10.8

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT417_ALERT_2_B Short Inter D-H..H-D       H5B    ..  H6A     ..       1.98 Ang. 
PLAT420_ALERT_2_B D-H Without Acceptor       O6     -   H6A    ...          ?      

Alert level C
PLAT245_ALERT_2_C U(iso) H6A     Smaller than U(eq) O6      by ...       0.02 AngSq
PLAT245_ALERT_2_C U(iso) H6B     Smaller than U(eq) O6      by ...       0.02 AngSq
PLAT352_ALERT_3_C Short   N-H Bond (0.87A)   N2     -   H5     ...       0.74 Ang. 
PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) .....          2      
PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L=  0.600         15      
PLAT912_ALERT_4_C Missing # of FCF Reflections Above STh/L=  0.600          4      

Alert level G
PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite          3      
PLAT154_ALERT_1_G The su's on the Cell Angles are Equal  (x 10000)        600 Deg. 
PLAT164_ALERT_4_G Nr. of Refined C-H H-Atoms in Heavy-Atom Struct.         11      
PLAT232_ALERT_2_G Hirshfeld Test Diff (M-X)  Zn1    --  N1      ..       8.00 su   
PLAT232_ALERT_2_G Hirshfeld Test Diff (M-X)  Zn1    --  N3      ..       5.25 su   
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......          3      

   0 ALERT level A = Most likely a serious problem - resolve or explain
   2 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

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

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