(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2002). E58, o603-o605 [ doi:10.1107/S1600536802007742 ]

Hydrogen-bonded molecular chains in (2E)-butane-2,3-dione oxime with Z' = 3

P. J. Cox and N. M. Foote

Key indicators

Single-crystal X-ray study
T = 120 K
Mean (C-C) = 0.005 Å
R factor = 0.067
wR factor = 0.181
Data-to-parameter ratio = 19.7

checkCIF results

No syntax errors found

ADDSYM reports no extra symmetry


 Alert Level A:



REFLT_03                                                                        
         From the CIF: _diffrn_reflns_theta_max           30.20                 
         From the CIF: _reflns_number_total               3745                  
         TEST2: Reflns within _diffrn_reflns_theta_max                          
         Count of symmetry unique reflns         4655                           
         Completeness (_total/calc)             80.45%                          
          Alert A: < 85% complete (theta max?)                                  


 Alert Level B:



RINTA_01  Alert B The value of Rint is greater than 0.15                        
          Rint given   0.187                                                    

General Notes



REFLT_03                                                                        
         From the CIF: _diffrn_reflns_theta_max           30.20                 
         From the CIF: _reflns_number_total               3745                  
         From the CIF: _diffrn_reflns_limit_ max hkl   15.   15.   15.          
         From the CIF: _diffrn_reflns_limit_ min hkl  -14.  -16.  -16.          
         TEST1: Expected hkl limits for theta max                               
         Calculated maximum hkl   16.   18.   16.                               
         Calculated minimum hkl  -16.  -18.  -16.                               
          ALERT: Expected hkl max differ from CIF values                        


 1 Alert Level A = Potentially serious problem

 1 Alert Level B = Potential problem

 0 Alert Level C = Please check