(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2004). E60, o915-o916 [ doi:10.1107/S1600536804010128 ]

5,5'-Bis(trimethylsilylethynyl)-2,2'-bipyridine

M. S. Khan, B. Ahrens, L. Male and P. R. Raithby

Online 30 April 2004

Key indicators

Single-crystal X-ray study
T = 180 K
Mean (C-C) = 0.003 Å
R factor = 0.045
wR factor = 0.110
Data-to-parameter ratio = 15.3

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       2.64 Ratio 
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     
PLAT301_ALERT_3_C Main Residue  Disorder .........................       8.00 Perc. 
PLAT371_ALERT_2_C Long   C(sp2)-C(sp1) Bond  C5     -   C7     ...       1.44 Ang.  
PLAT371_ALERT_2_C Long   C(sp2)-C(sp1) Bond  C14    -   C16    ...       1.45 Ang.  
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........          3       
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......      18.80 Deg.  
              C1   -SI1  -C1'     1.555   1.555   1.555                         
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......      19.10 Deg.  
              C18  -SI2  -C18'    1.555   1.555   1.555                         

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

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