Acta Cryst. (2010). E66, m977  [ doi:10.1107/S1600536810028369 ]

[rac-2-(1-Aminoethyl)phenyl-²C¹,N](ethylendiamine-²N,N')palladium(II) 3,5-dimethylbenzoate

M.-D. Serb, I. Kalf and U. Englert

Online 21 July 2010

Key indicators

• Single-crystal X-ray study
• T = 110 K
• Mean (C-C) = 0.006 Å
• R factor = 0.048
• wR factor = 0.092
• Data-to-parameter ratio = 19.1

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....       2.12      
PLAT334_ALERT_2_C Small Average Benzene  C-C Dist. C2     -C7            1.36 Ang. 
PLAT334_ALERT_2_C Small Average Benzene  C-C Dist. C12    -C17           1.36 Ang. 
PLAT413_ALERT_2_C Short Inter XH3 .. XHn     H18A   ..  H19B    ..       2.12 Ang. 
PLAT415_ALERT_2_C Short Inter D-H..H-X       H1     ..  H2B     ..       2.14 Ang. 
PLAT420_ALERT_2_C D-H Without Acceptor       N2     -   H2B    ...          ?      
PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) .....          1      
PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L=  0.600          5      
PLAT972_ALERT_2_C Large Calcd. Non-Metal Negative Residual Density      -1.80 eA-3 
PLAT912_ALERT_4_C Missing # of FCF Reflections Above STh/L=  0.600         11      

Alert level G
PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #          1     
            N3  -PD1 -N1  -C1    134.00  5.00   1.555   1.555   1.555   1.555  
PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #          6     
            C3  -PD1 -N2  -C9   -104.00  2.00   1.555   1.555   1.555   1.555  
PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #          7     
            N1  -PD1 -N3  -C10    32.00  5.00   1.555   1.555   1.555   1.555  
PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         22     
            N2  -PD1 -C3  -C4    137.00  2.00   1.555   1.555   1.555   1.555  
PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         25     
            N2  -PD1 -C3  -C2    -41.00  2.00   1.555   1.555   1.555   1.555  
PLAT793_ALERT_4_G The Model has Chirality at C1      (Verify) ....          R      

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

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

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