(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2003). E59, o206-o208 [ doi:10.1107/S1600536803001107 ]

-Alaninium trichloroacetate at 105 K

K. Rajagopal, R. V. Krishnakumar, M. Subha Nandhini, A. Mostad and S. Natarajan

Online 24 January 2003

Key indicators

Single-crystal X-ray study
T = 105 K
Mean (C-C) = 0.003 Å
R factor = 0.045
wR factor = 0.104
Data-to-parameter ratio = 20.5

checkCIF results

No syntax errors found

ADDSYM reports no extra symmetry


 Alert Level B:



DIFMX_01  Alert B The maximum difference density is > 0.1*ZMAX*1.00             
          _refine_diff_density_max given =      1.745                           
          Test value =      1.700                                               


 Alert Level C:



DIFMN_02  Alert C The minimum difference density is < -0.1*ZMAX*0.75            
          _refine_diff_density_min given =     -1.394                           
          Test value =     -1.275                                               

DIFMN_03  Alert C The minimum difference density is < -0.1*ZMAX*0.75            
          The relevant atom site should be identified.                          

DIFMX_02  Alert C The minimum difference density is > 0.1*ZMAX*0.75             
          The relevant atom site should be identified.                          


 0 Alert Level A = Potentially serious problem

 1 Alert Level B = Potential problem

 3 Alert Level C = Please check