(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2002). E58, o588-o589 [ doi:10.1107/S1600536802007304 ]

2-(3,4-Dimethoxyphenyl)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 = 0.044
wR factor = 0.125
Data-to-parameter ratio = 12.6

checkCIF results

No syntax errors found

ADDSYM reports no extra symmetry


 Alert Level B:



REFLT_03                                                                        
         From the CIF: _diffrn_reflns_theta_max           75.00                 
         From the CIF: _reflns_number_total               3362                  
         TEST2: Reflns within _diffrn_reflns_theta_max                          
         Count of symmetry unique reflns         3803                           
         Completeness (_total/calc)             88.40%                          
          Alert B: < 90% complete (theta max?)

Author response: Please see _publ_section_exptl_refinement


 Alert Level C:



PLAT_353  Alert C Long  N-H Bond (0.87A)     N(9)   -   H(9A)  =       1.01 Ang.


 0 Alert Level A = Potentially serious problem

 1 Alert Level B = Potential problem

 1 Alert Level C = Please check