(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2003). E59, o506-o508 [ doi:10.1107/S1600536803004987 ]

Tetrabutylammonium 2,6-dihydroxybenzoate 2,6-dihydroxybenzoic acid solvate

F. A. Almeida Paz, P. C. R. Soares-Santos, H. I. S. Nogueira, T. Trindade and J. Klinowski

Online 21 March 2003

Key indicators

Single-crystal X-ray study
T = 180 K
Mean (C-C) = 0.005 Å
R factor = 0.043
wR factor = 0.113
Data-to-parameter ratio = 11.8

checkCIF results

No syntax errors found

ADDSYM reports no extra symmetry

General Notes



ABSTM_02  When printed, the submitted absorption T values will be replaced      
          by the scaled T values. Since the ratio of scaled T's is              
          identical to the ratio of reported T values, the scaling does         
          not imply a change to the absorption corrections used in the          
          study.                                                                
          Ratio of Tmax expected/reported      1.228                            
          Tmax scaled      0.990 Tmin scaled      0.945                         

REFLT_03                                                                        
         From the CIF: _diffrn_reflns_theta_max           25.08                 
         From the CIF: _reflns_number_total              17008                  
         Count of symmetry unique reflns        10705                           
         Completeness (_total/calc)            158.88%                          
         TEST3: Check Friedels for noncentro structure                          
         Estimate of Friedel pairs measured      6303                           
         Fraction of Friedel pairs measured     0.589                           
         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.