(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2003). E59, o453-o454 [ doi:10.1107/S1600536803005452 ]

1,4-Bis(2-mercaptobenzothiazolyl)butane

C. Chen, C. Su, H. Zhang, A. Xu and B. Kang

Online 14 March 2003

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.004 Å
R factor = 0.042
wR factor = 0.081
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 Tmax/Tmin expected RT(exp) is > 1.10             
          Absorption corrections should be applied.                             
          Tmin and Tmax expected:      0.877     0.969                          
          RT(exp) =      1.105                                                  

REFLT_03                                                                        
         From the CIF: _diffrn_reflns_theta_max           28.29                 
         From the CIF: _reflns_number_total               2020                  
         TEST2: Reflns within _diffrn_reflns_theta_max                          
         Count of symmetry unique reflns         2163                           
         Completeness (_total/calc)             93.39%                          
          Alert C: < 95% complete                                               


 0 Alert Level A = Potentially serious problem

 0 Alert Level B = Potential problem

 2 Alert Level C = Please check