(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2001). E57, o392-o393 [ doi:10.1107/S1600536801005293 ]

2,6-Bis(phenylthiomethyl)pyridine

V.-A. Tolhurst, R. J. Ball and A. J. R. Genge

Key indicators

Single-crystal X-ray study
T = 150 K
Mean (C-C) = 0.004 Å
R factor = 0.034
wR factor = 0.041
Data-to-parameter ratio = 12.5

checkCIF results

No syntax errors found

ADDSYM reports no extra symmetry


 Alert Level C:



GOODF_01  Alert C The least squares goodness of fit parameter lies              
          outside the range 0.80 <> 2.00                                        
          Goodness of fit given =      3.021                                    

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      0.938                            
          Tmax scaled      0.938 Tmin scaled      0.883                         

GOODF_01  _refine_ls_goodness_of_fit_obs is an old dataname which has           
          been superseded by _refine_ls_goodness_of_fit_ref                     

REFLE_01  _reflns_observed_criterion is an old dataname which has been          
          superseded by _reflns_threshold_expression                            

REFLG_01  _reflns_number_observed is an old dataname which has been             
          superseded by _reflns_number_gt                                       

RFACG_01  _refine_ls_R_factor_obs is an old dataname which has been             
          superseded by _refine_ls_R_factor_gt                                  

RFACR_01  _refine_ls_wR_factor_obs is an old dataname which has been            
          superseded by _refine_ls_wR_factor_ref                                

SHFSU_01  _refine_ls_shift/esd_max is an old dataname which has been            
          superseded by _refine_ls_shift/su_max                                 


 0 Alert Level A = Potentially serious problem

 0 Alert Level B = Potential problem

 1 Alert Level C = Please check