Acta Cryst. (2011). E67, m1158-m1159  [ doi:10.1107/S1600536811029709 ]

Bis(₂-2-chlorobenzoato-²O:O')bis[(2-chlorobenzoato-O)(1,10-phenanthroline-²N:N')copper(II)] dihydrate

Z.-F. Zhang

Online 30 July 2011

Key indicators

• Single-crystal X-ray study
• T = 295 K
• Mean (C-C) = 0.007 Å
• R factor = 0.041
• wR factor = 0.117
• Data-to-parameter ratio = 13.2

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT042_ALERT_1_C Calc. and Reported MoietyFormula Strings  Differ          ?
PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............       0.50 Ratio
PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)...          ?
PLAT230_ALERT_2_C Hirshfeld Test Diff for    C7     --  C8      ..        5.8 su   
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Cu1    --  O1_a    ..        8.6 su   
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for         C6     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C45     
PLAT314_ALERT_2_C Check Small Angle for H2O: Metal-O9     -H9A          68.67 Deg. 
PLAT314_ALERT_2_C Check Small Angle for H2O: Metal-O9     -H9B          87.63 Deg. 
PLAT334_ALERT_2_C Small Average Benzene  C-C Dist. C4     -C12           1.37 Ang. 
PLAT334_ALERT_2_C Small Average Benzene  C-C Dist. C21    -C26           1.35 Ang. 
PLAT341_ALERT_3_C Low Bond Precision on  C-C Bonds ...............     0.0066 Ang  
PLAT369_ALERT_2_C Long   C(sp2)-C(sp2) Bond  C39    -   C40    ...       1.53 Ang. 
PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L=  0.596         85      

Alert level G
PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite         10      
PLAT005_ALERT_5_G No _iucr_refine_instructions_details in CIF ....          ?
PLAT333_ALERT_2_G Check Large Av C6-Ring C-C Dist. C30    -C38           1.45 Ang. 
PLAT335_ALERT_2_G Check Large C6 Ring    C-C Range C14    -C19           0.16 Ang. 
PLAT335_ALERT_2_G Check Large C6 Ring    C-C Range C30    -C38           0.19 Ang. 
PLAT335_ALERT_2_G Check Large C6 Ring    C-C Range C40    -C45           0.19 Ang. 
PLAT431_ALERT_2_G Short Inter HL..A Contact  Cl4    ..  Cl4     ..       3.37 Ang. 
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......          8      
PLAT909_ALERT_3_G Percentage of Observed Data at Theta(Max) still          50 Perc.

   0 ALERT level A = Most likely a serious problem - resolve or explain
   0 ALERT level B = A potentially serious problem, consider carefully
  14 ALERT level C = Check. Ensure it is not caused by an omission or oversight
   9 ALERT level G = General information/check it is not something unexpected

   3 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
  15 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
   0 ALERT type 4 Improvement, methodology, query or suggestion
   1 ALERT type 5 Informative message, check

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