Acta Cryst. (2005). E61, m1405-m1407  [ doi:10.1107/S1600536805019550 ]

Tris(1,10-phenanthroline-²N,N')iron(II) squarate octahydrate

I. Uçar, H. Pasaoglu, O. Büyükgüngör and A. Bulut

Online 24 June 2005

Key indicators

• Single-crystal X-ray study
• T = 297 K
• Mean (C-C) = 0.003 Å
• R factor = 0.041
• wR factor = 0.113
• Data-to-parameter ratio = 14.8

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT417_ALERT_2_B Short Inter D-H..H-D       H9A    ..  H12B    ..       1.99 Ang.  

Alert level C
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Fe1    -   N1      ..       6.38 su    
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Fe1    -   N2      ..       5.81 su    
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Fe1    -   N3      ..       5.48 su    
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Fe1    -   N4      ..       6.61 su    
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Fe1    -   N6      ..       5.67 su    
PLAT417_ALERT_2_C Short Inter D-H..H-D       H9B    ..  H10B    ..       2.14 Ang.  
PLAT731_ALERT_1_C Bond    Calc     0.88(6), Rep     0.89(2) ......       3.00 su-Rat
              O9   -H9B     1.555   1.555                                       
PLAT731_ALERT_1_C Bond    Calc     0.86(7), Rep     0.86(2) ......       3.50 su-Rat
              O9   -H9A     1.555   1.555                                       
PLAT735_ALERT_1_C D-H     Calc     0.88(6), Rep     0.89(2) ......       3.00 su-Rat
              O9   -H9B     1.555   1.555                                       
PLAT735_ALERT_1_C D-H     Calc     0.86(7), Rep     0.86(2) ......       3.50 su-Rat
              O9   -H9A     1.555   1.555                                       

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

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

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