(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2003). E59, o244-o246 [ doi:10.1107/S1600536803002009 ]

5,6-Dioxo-1,10-phenanthrolin-1-ium bromide at 120 K

J. A. S. Bomfim, C. A. L. Filgueiras, R. A. Howie and J. L. Wardell

Online 31 January 2003

Key indicators

Single-crystal X-ray study
T = 120 K
Mean (C-C) = 0.004 Å
R factor = 0.029
wR factor = 0.077
Data-to-parameter ratio = 13.4

checkCIF results

No syntax errors found

ADDSYM reports no extra symmetry


 Alert Level B:



ABSTM_02  Alert B The ratio of expected to reported Tmax/Tmin(RR) is > 1.50     
          Tmin and Tmax reported:      0.248     0.283                          
          Tmin and Tmax expected:      0.342     0.743                          
          RR =      1.903                                                       
          Please check that your absorption correction is appropriate.

Author response: ...... The multi-scan process for correction for absorption, such as that provided SORTAV and used here, does the best it can and is usually effective. Sometimes, as here, the values of Tmin and Tmax predicted by the software differ significantly from those calculated on the basis of the dimensions of the sample crystal. It is likely that the crystal dimensions, reproduced in good faith below, are the main contributors to the problem reported.


 Alert Level C:



PLAT_369  Alert C Long   C(sp2)-C(sp2) Bond  C(5)   -   C(6)   =       1.54 Ang.

General Notes



ABSTM_02  When printed, the submitted absorption T values will be replaced      
          by the scaled T values. Since the ratio of scaled T's is              
          identical to the ratio of reported T values, the scaling does         
          not imply a change to the absorption corrections used in the          
          study.                                                                
          Ratio of Tmax expected/reported      2.623                            
          Tmax scaled      0.743 Tmin scaled      0.651                         


 0 Alert Level A = Potentially serious problem

 1 Alert Level B = Potential problem

 1 Alert Level C = Please check