(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2002). E58, o489-o491 [ doi:10.1107/S1600536802005378 ]

6-(2-Hydroxyethyl)benzo[f]-1,7-naphthyridin-6-ium bromide

B. Marciniak, V. Pavlyuk and M. Deska

Online 5 April 2002

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.009 Å
R factor = 0.022
wR factor = 0.068
Data-to-parameter ratio = 8.4

checkCIF results

No syntax errors found

ADDSYM reports no extra symmetry


 Alert Level B:



PLAT_420  Alert B D-H Without Acceptor       O      -   H0                ?

General Notes



REFLT_03                                                                        
         From the CIF: _diffrn_reflns_theta_max           27.42                 
         From the CIF: _reflns_number_total               1416                  
         From the CIF: _diffrn_reflns_limit_ max hkl    4.    8.   26.          
         From the CIF: _diffrn_reflns_limit_ min hkl   -9.    0.    0.          
         TEST1: Expected hkl limits for theta max                               
         Calculated maximum hkl    9.    9.   28.                               
         Calculated minimum hkl   -9.   -9.  -28.                               
          ALERT: Expected hkl max differ from CIF values                        

REFLT_03                                                                        
         From the CIF: _diffrn_reflns_theta_max           27.42                 
         From the CIF: _reflns_number_total               1416                  
         Count of symmetry unique reflns         1452                           
         Completeness (_total/calc)             97.52%                          
         TEST3: Check Friedels for noncentro structure                          
         Estimate of Friedel pairs measured         0                           
         Fraction of Friedel pairs measured     0.000                           
         Are heavy atom types Z>Si present          yes                         
          WARNING: Large fraction of Friedel related reflns may                 
                   be needed to determine absolute structure                    


 0 Alert Level A = Potentially serious problem

 1 Alert Level B = Potential problem

 0 Alert Level C = Please check