Acta Cryst. (2004). E60, m384-m386  [ doi:10.1107/S1600536804004325 ]

Hexacarbonyl[₂-³-N-(3-thienylmethylidene)-4-(trimethylsilyl)aniline]diiron

W. Imhof and D. Berger

Online 20 March 2004

Key indicators

• Single-crystal X-ray study
• T = 293 K
• Mean (C-C) = 0.006 Å
• R factor = 0.038
• wR factor = 0.108
• Data-to-parameter ratio = 11.8

checkCIF/PLATON results

No syntax errors found



Alert level A
PLAT027_ALERT_3_A _diffrn_reflns_theta_full (too) Low ............      23.26 Deg.  

Alert level B
THETM01_ALERT_3_B  The value of sine(theta_max)/wavelength is less than 0.575
            Calculated sin(theta_max)/wavelength =    0.5556
PLAT023_ALERT_3_B Resolution (too) Low [sin(th)/Lambda < 0.6].....      23.26 Deg.  

Alert level C
ABSTM02_ALERT_3_C  The ratio of Tmax/Tmin expected RT(exp) is > 1.10
            Absorption corrections should be applied.
            Tmin and Tmax expected:      0.626     0.702
            RT(exp) =      1.121
PLAT057_ALERT_3_C Correction for Absorption Required   RT(exp) ...       1.12       
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Fe3    -   C35     ..       6.65 su    
PLAT241_ALERT_2_C Check High   U(eq) as Compared to Neighbors ....        C28     
PLAT242_ALERT_2_C Check Low    U(eq) as Compared to Neighbors ....        Si1     
PLAT242_ALERT_2_C Check Low    U(eq) as Compared to Neighbors ....        Si2     
PLAT480_ALERT_4_C Long H...A H-Bond Reported H12A   ..  O1      ..       2.80 Ang.  
PLAT480_ALERT_4_C Long H...A H-Bond Reported H33B   ..  O4      ..       2.78 Ang.  
PLAT480_ALERT_4_C Long H...A H-Bond Reported H33A   ..  O7      ..       2.74 Ang.  
PLAT480_ALERT_4_C Long H...A H-Bond Reported H25B   ..  O9      ..       2.77 Ang.  
PLAT480_ALERT_4_C Long H...A H-Bond Reported H34C   ..  O11     ..       2.77 Ang.  
PLAT726_ALERT_1_C H...A   Calc     2.78960, Rep     2.80000 Dev...       0.01 Ang.  
              H12A -O1      1.555   2.645                                       
PLAT728_ALERT_1_C D-H..A  Calc      152.24, Rep      151.00 Dev...       1.24 Deg.  
              C12  -H12A -O1      1.555   1.555   2.645                         
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......      37.24 Deg.  
              C4   -C3   -FE2     1.555   1.555   1.555                         
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......      37.00 Deg.  
              C24  -C23  -FE4     1.555   1.555   1.555                         
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          2       
              C20 H17 Fe2 N O6 S Si                                             

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

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

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