(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2001). E57, m426-m427 [ doi:10.1107/S1600536801014659 ]

2-Propenyl 4-ferrocenyl-4-oxobutanoate

J. Giraldés, M. L. McLaughlin and F. R. Fronczek

Online 20 September 2001

Key indicators

Single-crystal X-ray study
T = 120 K
Mean (C-C) = 0.003 Å
R factor = 0.039
wR factor = 0.091
Data-to-parameter ratio = 23.2

checkCIF results

No syntax errors found

ADDSYM reports no extra symmetry


 Alert Level B:



REFLT_03                                                                        
         From the CIF: _diffrn_reflns_theta_max           31.90                 
         From the CIF: _reflns_number_total               4409                  
         TEST2: Reflns within _diffrn_reflns_theta_max                          
         Count of symmetry unique reflns         4942                           
         Completeness (_total/calc)             89.21%                          
          Alert B: < 90% complete (theta max?)

Author response: We were not able to measure the 10 k l and 11 k l data at very high angle. The data are 94% complete to theta=30 degrees. Including the 30.02sigma(I). We feel that they are worth keeping in the refinement, as they increase the data:parameter and precision slightly and do not appear to bias the results.

General Notes



REFLT_03                                                                        
         From the CIF: _diffrn_reflns_theta_max           31.90                 
         From the CIF: _reflns_number_total               4409                  
         From the CIF: _diffrn_reflns_limit_ max hkl    9.   16.   49.          
         From the CIF: _diffrn_reflns_limit_ min hkl   -9.  -16.  -48.          
         TEST1: Expected hkl limits for theta max                               
         Calculated maximum hkl   11.   16.   50.                               
         Calculated minimum hkl  -11.  -16.  -50.                               
          ALERT: Expected hkl max differ from CIF values                        


 0 Alert Level A = Potentially serious problem

 1 Alert Level B = Potential problem

 0 Alert Level C = Please check