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Acta Cryst. (2006). E62, o1143-o1146  [ doi:10.1107/S1600536806005393 ]

A proton transfer compound: propane-1,3-diaminium-pyridine-2,6-dicarboxylate-pyridine-2,6-dicarboxylic acid-water (2/2/2/5)

H. Aghabozorg, M. Ghadermazi and F. Ramezanipour

Online 24 February 2006

Key indicators

checkCIF/PLATON results

No syntax errors found




Alert level A
PLAT355_ALERT_3_A Long    O-H Bond (0.82A)   O1     -   H1O1   ...       1.28 Ang.
Author Response: the formation of the H-bond the distance between donor of proton atom and H atom is significantly elongated. In the case of extremely short H-bonds ( with O...O distance <2.500A) there is addition problem which is in part connected with the possible superposition of two different tautomers what in the some case can lead to pseudosymmetric H-bond or the long O-H distancses. 
PLAT772_ALERT_2_A Suspect O-H Bond in CIF:      O5A    -H1OA    ..       1.42 Ang.
Author Response: the formation of the H-bond the distance between donor of proton atom and H atom is significantly elongated. In the case of extremely short H-bonds ( with O...O distance <2.500A) there is addition problem which is in part connected with the possible superposition of two different tautomers what in the some case can lead to pseudosymmetric H-bond or the long O-H distancses. 

Alert level C
PLAT026_ALERT_3_C Ratio Observed / Unique Reflections too Low ....         48 Perc. 
PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low .......       0.96       
PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings    Differ ....          ?
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............       0.50 Ratio 
PLAT152_ALERT_1_C Supplied and Calc Volume s.u. Inconsistent .....          ?
PLAT213_ALERT_2_C Atom O3      has ADP max/min Ratio .............       3.70 prolat
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         C7     
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....       2.40       
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....       2.25       
PLAT340_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...          6       
PLAT355_ALERT_3_C Long    O-H Bond (0.82A)   O1A    -   H1OA   ...       1.07 Ang.
Author Response: the formation of the H-bond the distance between donor of proton atom and H atom is significantly elongated. In the case of extremely short H-bonds ( with O...O distance <2.500A) there is addition problem which is in part connected with the possible superposition of two different tautomers what in the some case can lead to pseudosymmetric H-bond or the long O-H distancses. 
PLAT360_ALERT_2_C Short  C(sp3)-C(sp3) Bond  C15    -   C16    ...       1.43 Ang.  
PLAT369_ALERT_2_C Long   C(sp2)-C(sp2) Bond  C13    -   C14    ...       1.53 Ang.  
PLAT369_ALERT_2_C Long   C(sp2)-C(sp2) Bond  C8A    -   C9A    ...       1.53 Ang.  
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........         28       
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          5       
              C7 H3 N O4                                                        


   2 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
  17 ALERT level C = Check and explain
   0 ALERT level G = General alerts; check

   4 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   8 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
   2 ALERT type 4 Improvement, methodology, query or suggestion

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