Acta Cryst. (2006). E62, m448-m450  [ doi:10.1107/S1600536806003497 ]

An enriched hydrogen-bond system in trans-diaquabis(N,N-diethylnicotinamide-N)bis(3-methoxysalicylato-O)copper(II) dihydrate

J. Moncol, Z. Púceková, T. Lis and D. Valigura

Online 8 February 2006

Key indicators

• Single-crystal X-ray study
• T = 100 K
• Mean (C-C) = 0.002 Å
• R factor = 0.032
• wR factor = 0.083
• Data-to-parameter ratio = 24.8

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       3.46 Ratio 
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       3.94 Ratio 
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Cu     -   O1      ..       9.92 su    
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Cu     -   N1      ..       7.22 su    

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

   1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   3 ALERT type 2 Indicator that the structure model may be wrong or deficient
   1 ALERT type 3 Indicator that the structure quality may be low
   0 ALERT type 4 Improvement, methodology, query or suggestion

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