Acta Cryst. (2009). E65, m1178  [ doi:10.1107/S1600536809035144 ]

Bis(-cyclohexane-1,3-dicarboxylato)-³O¹:O⁴,O^4';³O¹,O^1':O⁴-bis[aqua(1,10-phenanthroline-²N,N')zinc(II)]

M. R. Rizal and S. W. Ng

Online 9 September 2009

Key indicators

• Single-crystal X-ray study
• T = 100 K
• Mean (C-C) = 0.014 Å
• R factor = 0.069
• wR factor = 0.177
• Data-to-parameter ratio = 12.6

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density ....       2.29      
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for         C3     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         C5     
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....       2.18      
PLAT341_ALERT_3_C Low Bond Precision on  C-C Bonds (x 1000) Ang ..         14      
PLAT360_ALERT_2_C Short  C(sp3)-C(sp3) Bond  C1     -   C6     ...       1.42 Ang. 
PLAT360_ALERT_2_C Short  C(sp3)-C(sp3) Bond  C3     -   C4     ...       1.41 Ang. 
PLAT234_ALERT_4_C Large Hirshfeld Difference C3     --  C4      ..       0.18 Ang. 
PLAT234_ALERT_4_C Large Hirshfeld Difference C11    --  C12     ..       0.17 Ang. 

Alert level G
PLAT083_ALERT_2_G SHELXL Second Parameter in WGHT Unusually Large.       9.33      
PLAT333_ALERT_2_G Check Large Av C6-Ring C-C Dist. C12    -C20           1.41 Ang. 
PLAT335_ALERT_2_G Check Large C6 Ring    C-C Range C12    -C20           0.16 Ang. 
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......         74      
PLAT793_ALERT_4_G The Model has Chirality at C4      (Verify) ....          R      
PLAT793_ALERT_4_G The Model has Chirality at C6      (Verify) ....          S      

   0 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
   9 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
   9 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
   4 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check

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