Acta Cryst. (2003). E59, o408-o411  [ doi:10.1107/S1600536803004409 ]

Guest differentiation in a 6^I,6^II-disubstituted -cyclodextrin

F. W. Lichtenthaler, H. J. Lindner, K. Fujita, D.-Q. Yuan and Y. Ren

Online 7 March 2003

Key indicators

• Single-crystal X-ray study
• T = 173 K
• Mean (C-C) = 0.014 Å
• Disorder in solvent or counterion
• R factor = 0.096
• wR factor = 0.255
• Data-to-parameter ratio = 10.5

checkCIF results

No syntax errors found

ADDSYM reports no extra symmetry


 Alert Level C:



RFACR_01  Alert C The value of the weighted R factor is > 0.25                  
          Weighted R factor given   0.255                                       

RINTA_01  Alert C The value of Rint is greater than 0.10                        
          Rint given   0.118                                                    

PLAT_213  Alert C Atom O6F     has ADP max/min Ratio ...........       3.30 prolate

PLAT_302  Alert C Anion/Solvent Disorder .......................       7.00 Perc.

General Notes



REFLT_03                                                                        
         From the CIF: _diffrn_reflns_theta_max           28.28                 
         From the CIF: _reflns_number_total               9891                  
         Count of symmetry unique reflns         9945                           
         Completeness (_total/calc)             99.46%                          
         TEST3: Check Friedels for noncentro structure                          
         Estimate of Friedel pairs measured         0                           
         Fraction of Friedel pairs measured     0.000                           
         Are heavy atom types Z>Si present          yes                         
          WARNING: Large fraction of Friedel related reflns may                 
                   be needed to determine absolute structure                    


 0 Alert Level A = Potentially serious problem

 0 Alert Level B = Potential problem

 4 Alert Level C = Please check

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