(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2002). E58, o117-o119 [ doi:10.1107/S1600536801021213 ]

-Alaninium oxalate hemihydrate

R. V. Krishnakumar, M. Subha Nandhini and S. Natarajan

Online 11 January 2002

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.003 Å
R factor = 0.033
wR factor = 0.090
Data-to-parameter ratio = 9.1

checkCIF results

No syntax errors found

ADDSYM reports no extra symmetry


 Alert Level B:



PLAT_369  Alert B Long   C(sp2)-C(sp2) Bond  C4     -   C5     =       1.57 Ang.

Author response: Although the value of C4---C5 (Csp^2^---Csp^2^) bond distance (1.565(2)\%A) appears a bit larger, it is normal for oxalate anions; c.f. Cambridge Database.


 Alert Level C:



REFLT_03                                                                        
         From the CIF: _diffrn_reflns_theta_max           24.95                 
         From the CIF: _reflns_number_total               1424                  
         TEST2: Reflns within _diffrn_reflns_theta_max                          
         Count of symmetry unique reflns         1507                           
         Completeness (_total/calc)             94.49%                          
          Alert C: < 95% complete                                               


 0 Alert Level A = Potentially serious problem

 1 Alert Level B = Potential problem

 1 Alert Level C = Please check