(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2003). E59, o397-o398 [ doi:10.1107/S1600536803004446 ]

Quinolinium fumarate

N. Shan, E. Batchelor and W. Jones

Online 7 March 2003

Key indicators

Single-crystal X-ray study
T = 140 K
Mean (C-C) = 0.002 Å
R factor = 0.034
wR factor = 0.085
Data-to-parameter ratio = 14.3

checkCIF results

No syntax errors found

ADDSYM reports no extra symmetry


 Alert Level C:



ABSTM_02  Alert C The ratio of expected to reported Tmax/Tmin(RR') is < 0.90    
          Tmin and Tmax reported:      0.877     0.985                          
          Tmin' and Tmax expected:      0.975     0.983                         
          RR' =      0.898                                                      
          Please check that your absorption correction is appropriate.          

General Notes



REFLT_03                                                                        
         From the CIF: _diffrn_reflns_theta_max           27.46                 
         From the CIF: _reflns_number_total               2329                  
         Count of symmetry unique reflns         1332                           
         Completeness (_total/calc)            174.85%                          
         TEST3: Check Friedels for noncentro structure                          
         Estimate of Friedel pairs measured       997                           
         Fraction of Friedel pairs measured     0.748                           
         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