(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2003). E59, o466-o468 [ doi:10.1107/S1600536803005737 ]

1,4-Diphenyl-2,3-dithien-3-ylcyclopentadien-1-one

J. Linehan, G. Crundwell, S. R. Herron and K. A. Kantardjieff

Online 21 March 2003

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.003 Å
R factor = 0.052
wR factor = 0.132
Data-to-parameter ratio = 16.9

checkCIF results

No syntax errors found

ADDSYM reports no extra symmetry


 Alert Level A:



PLAT_305  Alert A Isolated Hydrogen Atom (Outside Bond Range ??)      <H(18B)

Author response: These H18B to C25B are part of the disordered/flipped thienyl rings. They are connected to their disordered carbon counterparts by 0.93 \%A just like the hydrogens on carbons in the main fragment.

PLAT_305  Alert A Isolated Hydrogen Atom (Outside Bond Range ??)      <H(20B)

PLAT_305  Alert A Isolated Hydrogen Atom (Outside Bond Range ??)      <H(21B)

PLAT_305  Alert A Isolated Hydrogen Atom (Outside Bond Range ??)      <H(22B)

PLAT_305  Alert A Isolated Hydrogen Atom (Outside Bond Range ??)      <H(24B)

PLAT_305  Alert A Isolated Hydrogen Atom (Outside Bond Range ??)      <H(25B)


 Alert Level C:



REFLT_03                                                                        
         From the CIF: _diffrn_reflns_theta_max           28.38                 
         From the CIF: _reflns_number_total               4511                  
         TEST2: Reflns within _diffrn_reflns_theta_max                          
         Count of symmetry unique reflns         4947                           
         Completeness (_total/calc)             91.19%                          
          Alert C: < 95% complete                                               

General Notes



REFLT_03                                                                        
         From the CIF: _diffrn_reflns_theta_max           28.38                 
         From the CIF: _reflns_number_total               4511                  
         From the CIF: _diffrn_reflns_limit_ max hkl   26.   13.   11.          
         From the CIF: _diffrn_reflns_limit_ min hkl  -26.  -13.  -11.          
         TEST1: Expected hkl limits for theta max                               
         Calculated maximum hkl   28.   14.   11.                               
         Calculated minimum hkl  -28.  -14.  -11.                               
          ALERT: Expected hkl max differ from CIF values                        


 6 Alert Level A = Potentially serious problem

 0 Alert Level B = Potential problem

 1 Alert Level C = Please check