(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2004). E60, o207-o209 [ doi:10.1107/S1600536804000121 ]

3,5-Bis(4-methylbenzoyl)-2,6-bis(4-methylphenyl)-4H-pyran-4-one

M. Dinçer, I. Yildirim, I. Koca and N. Özdemir

Online 17 January 2004

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.004 Å
R factor = 0.045
wR factor = 0.090
Data-to-parameter ratio = 11.5

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT430_ALERT_2_B Short Inter D...A Contact  O1     ..  O2       =       2.82 Ang.  

Alert level C
ABSMU01_ALERT_1_C  The ratio of given/expected absorption coefficient lies
               outside the range 0.99 <> 1.01
            Calculated value of mu =     0.081
            Value of mu given      =     0.080
PLAT026_ALERT_3_C Ratio Observed / Unique Reflections too Low ....         44 Perc. 
PLAT230_ALERT_2_C Hirshfeld Test Diff for    C25    -   C26      =       5.03 su    
PLAT351_ALERT_3_C Long    C-H Bond (0.96A)   C27    -   H27      =       1.11 Ang.  

   0 ALERT level A = In general: serious problem
   1 ALERT level B = Potentially serious problem
   4 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
   2 ALERT type 2 Indicator that the structure model may be wrong or deficient
   2 ALERT type 3 Indicator that the structure quality may be low
   0 ALERT type 4 Improvement, methodology, query or suggestion