(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2002). E58, o586-o587 [ doi:10.1107/S1600536802007298 ]

2-(3,4-Dihydroxyphenyl)ethylammonium 3,5-dinitrobenzoate

S. Ohba and Y. Ito

Online 30 April 2002

Key indicators

Single-crystal X-ray study
T = 250 K
Mean (C-C) = 0.003 Å
R factor = 0.037
wR factor = 0.118
Data-to-parameter ratio = 11.8

checkCIF results

No syntax errors found

ADDSYM reports no extra symmetry


 Alert Level C:



REFLT_03                                                                        
         From the CIF: _diffrn_reflns_theta_max           75.00                 
         From the CIF: _reflns_number_total               3025                  
         TEST2: Reflns within _diffrn_reflns_theta_max                          
         Count of symmetry unique reflns         3196                           
         Completeness (_total/calc)             94.65%                          
          Alert C: < 95% complete                                               

PLAT_369  Alert C Long   C(sp2)-C(sp2) Bond  C(20)  -   C(21)  =       1.53 Ang.


 0 Alert Level A = Potentially serious problem

 0 Alert Level B = Potential problem

 2 Alert Level C = Please check