(IUCr) Crystallography Journals Online checkcif report

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Acta Cryst. (2010). E66, m1490-m1491 [ doi:10.1107/S160053681004328X ]

Poly[[[[1-ethyl-6,8-difluoro-7-(3-methylpiperazin-1-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylato]cadmium]--benzene-1,4-dicarboxylato] trihydrate]

X.-P. Kang, Z. An and R. Kasimu

Online 31 October 2010

Key indicators

Single-crystal X-ray study
T = 295 K
Mean (C-C) = 0.009 Å
R factor = 0.044
wR factor = 0.135
Data-to-parameter ratio = 12.4

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT934_ALERT_3_B Number of (Iobs-Icalc)/SigmaW .gt. 10 Outliers .          1      

Alert level C
PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density ....       2.16      
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Cd1    --  O4      ..       5.80 su   
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for         O5     
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for         O6     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        Cd1     
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....       2.08      
PLAT342_ALERT_3_C Low Bond Precision on  C-C Bonds (x 1000) Ang ..          9      
PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L=  0.595         50      
PLAT918_ALERT_3_C Reflection(s) # with I(obs) much smaller I(calc)          1      
PLAT971_ALERT_2_C Large Calcd. Non-Metal Positive Residual Density       1.80 eA-3 

Alert level G
PLAT154_ALERT_1_G The su's on the Cell Angles are Equal  (x 10000)        100 Deg. 
PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #        103     
            O6  -CD1 -C18 -C19   -74.00  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 ... #        104     
            O3  -CD1 -C18 -C19   114.00  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 ... #        105     
            O7  -CD1 -C18 -C19    28.00  2.00   2.666   1.555   1.555   1.555  
PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #        106     
            O1  -CD1 -C18 -C19  -167.00  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 ... #        107     
            O5  -CD1 -C18 -C19   -66.00  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 ... #        108     
            O4  -CD1 -C18 -C19   122.00  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 ... #        111     
            CD1 -C18 -C19 -C20    76.00  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 ... #        114     
            CD1 -C18 -C19 -C21  -101.00  2.00   1.555   1.555   1.555   2.777  
PLAT793_ALERT_4_G The Model has Chirality at C15     (Verify) ....          S      
PLAT794_ALERT_5_G Note: Tentative Bond Valency for Cd1     .......       2.05      
PLAT804_ALERT_5_G ARU-Pack Problem in PLATON Analysis ............          1 Times

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

   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
   9 ALERT type 4 Improvement, methodology, query or suggestion
   2 ALERT type 5 Informative message, check