(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2003). E59, o836-o837 [ doi:10.1107/S1600536803010250 ]

Triethyl benzene-1,3,5-tricarboxylate

S. H. Dale and M. R. J. Elsegood

Online 23 May 2003

Key indicators

Single-crystal X-ray study
T = 150 K
Mean (C-C) = 0.004 Å
R factor = 0.043
wR factor = 0.122
Data-to-parameter ratio = 18.1

checkCIF results

No syntax errors found

ADDSYM reports no extra symmetry


 Alert Level C:



PLAT_031  Alert C Refined Extinction Parameter within Range ....       2.50 Sigma

General Notes



REFLT_03                                                                        
         From the CIF: _diffrn_reflns_theta_max           28.84                 
         From the CIF: _reflns_number_total               3515                  
         Count of symmetry unique reflns         1972                           
         Completeness (_total/calc)            178.25%                          
         TEST3: Check Friedels for noncentro structure                          
         Estimate of Friedel pairs measured      1543                           
         Fraction of Friedel pairs measured     0.782                           
         Are heavy atom types Z>Si present           no                         
          ALERT: MoKa measured Friedel data cannot be used to                   
                 determine absolute structure in a light-atom                   
                 study EXCEPT under VERY special conditions.                    
                 It is preferred that Friedel data is merged in such cases.     


 0 Alert Level A = Potentially serious problem

 0 Alert Level B = Potential problem

 1 Alert Level C = Please check