(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2004). E60, o1481-o1482 [ doi:10.1107/S1600536804018495 ]

4-(3-Methoxyphenylsulfanyl)phthalonitrile

T. K. Erdem, S. Atalay, N. Akdemir, E. Agar and M. Özil

Online 7 August 2004

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.004 Å
R factor = 0.057
wR factor = 0.159
Data-to-parameter ratio = 15.1

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT063_ALERT_3_C Crystal Probably too Large for Beam Size .......       0.61 mm    
PLAT152_ALERT_1_C Supplied and Calc Volume s.u. Inconsistent .....          ?
PLAT241_ALERT_2_C Check High   U(eq) as Compared to Neighbors  for         S1     
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.  
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         19     
            N1  -C1  -C8  -C7    129.00100.00   1.555   1.555   1.555   1.555   
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         20     
            N1  -C1  -C8  -C3    -52.00100.00   1.555   1.555   1.555   1.555   
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         32     
            C4  -C3  -C2  -N2    -45.00 24.00   1.555   1.555   1.555   1.555   
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         33     
            C8  -C3  -C2  -N2    136.00 24.00   1.555   1.555   1.555   1.555   
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          1       
              C15 H10 N2 O S                                                    

   0 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
  10 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
   5 ALERT type 4 Improvement, methodology, query or suggestion