(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2004). E60, o784-o785 [ doi:10.1107/S1600536804008311 ]

Diethyl 2,5-bis(triisopropylsilylethynyl)terephthalate

B. Nicolaisen, A. D. Bond and M. B. Nielsen

Online 17 April 2004

Key indicators

Single-crystal X-ray study
T = 180 K
Mean (C-C) = 0.002 Å
R factor = 0.045
wR factor = 0.134
Data-to-parameter ratio = 27.3

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT230_ALERT_2_B Hirshfeld Test Diff for    Si1    -   C5      ..      10.31 su    

Alert level C
ABSTM02_ALERT_3_C  The ratio of expected to reported Tmax/Tmin(RR') is < 0.90
            Tmin and Tmax reported:      0.800     0.974
            Tmin' and Tmax expected:      0.953     0.973
            RR' =      0.839
            Please check that your absorption correction is appropriate.
PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low .......       0.96       
PLAT061_ALERT_3_C Tmax/Tmin Range Test RR' too Large .............       0.84       
PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density ....       2.03       
PLAT371_ALERT_2_C Long   C(sp2)-C(sp1) Bond  C2     -   C4     ...       1.43 Ang.  

   0 ALERT level A = In general: serious problem
   1 ALERT level B = Potentially serious problem
   5 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
   3 ALERT type 2 Indicator that the structure model may be wrong or deficient
   3 ALERT type 3 Indicator that the structure quality may be low
   0 ALERT type 4 Improvement, methodology, query or suggestion