(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2004). E60, o33-o34 [ doi:10.1107/S1600536803026710 ]

4,5-Bis(4-methylphenylsulfanyl)phthalonitrile

N. Ocak, U. Çoruh, N. Akdemir, C. Kantar, E. Agar and A. Erdönmez

Online 6 December 2003

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.004 Å
R factor = 0.040
wR factor = 0.060
Data-to-parameter ratio = 15.9

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT230_ALERT_2_B Hirshfeld Test Diff for    C1     -   C8       =       7.58 su    
PLAT230_ALERT_2_B Hirshfeld Test Diff for    C16    -   C17      =       7.59 su    

Alert level C
GOODF01_ALERT_2_C  The least squares goodness of fit parameter lies
            outside the range 0.80 <> 2.00
            Goodness of fit given =      0.733
PLAT026_ALERT_3_C Ratio Observed / Unique Reflections too Low ....         41 Perc. 
PLAT152_ALERT_1_C Supplied and Calc Volume s.u. Inconsistent .....          ?
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       2.74 Ratio 
PLAT230_ALERT_2_C Hirshfeld Test Diff for    C2     -   C3       =       5.16 su    
PLAT230_ALERT_2_C Hirshfeld Test Diff for    S3     -   C27      =       6.73 su    
PLAT230_ALERT_2_C Hirshfeld Test Diff for    C23    -   C24      =       6.16 su    
PLAT241_ALERT_2_C Check High   U(eq) as Compared to Neighbors ....         S1     
PLAT241_ALERT_2_C Check High   U(eq) as Compared to Neighbors ....         S2     
PLAT241_ALERT_2_C Check High   U(eq) as Compared to Neighbors ....         S3     
PLAT242_ALERT_2_C Check Low    U(eq) as Compared to Neighbors ....        C12     
PLAT242_ALERT_2_C Check Low    U(eq) as Compared to Neighbors ....        C27     
PLAT242_ALERT_2_C Check Low    U(eq) as Compared to Neighbors ....        C30     
PLAT371_ALERT_2_C Long   C(sp2)-C(sp1) Bond  C1     -   C8       =       1.44 Ang.  
PLAT371_ALERT_2_C Long   C(sp2)-C(sp1) Bond  C2     -   C3       =       1.43 Ang.  
PLAT371_ALERT_2_C Long   C(sp2)-C(sp1) Bond  C23    -   C24      =       1.44 Ang.  

   0 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

   1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
  16 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