(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2009). E65, o2508-o2509 [ doi:10.1107/S1600536809037313 ]

Guanidinium 3-carboxy-2,3-dihydroxypropanoate monohydrate

M. T. M. Al-Dajani, H. H. Abdallah, N. Mohamed, J. H. Goh and H.-K. Fun

Online 19 September 2009

Key indicators

Single-crystal X-ray study
T = 100 K
Mean (C-C) = 0.001 Å
Disorder in main residue
R factor = 0.034
wR factor = 0.093
Data-to-parameter ratio = 17.4

checkCIF/PLATON results

No syntax errors found




Alert level C
SHFSU01_ALERT_2_C  Test not performed. _refine_ls_shift/su_max and
            _refine_ls_shift/esd_max not present.
            Absolute value of the parameter shift to su ratio given   0.001
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       3.18 Ratio
PLAT230_ALERT_2_C Hirshfeld Test Diff for    O6     --  C4      ..       5.62 su   
PLAT042_ALERT_1_C Calc. and Reported MoietyFormula Strings  Differ          ?
PLAT153_ALERT_1_C The su's on the Cell Axes   are Equal (x 100000)         10 Ang. 

Alert level G
PLAT301_ALERT_3_G Note: Main Residue  Disorder ...................      17.00 Perc.
PLAT154_ALERT_1_G The su's on the Cell Angles are Equal  (x 10000)        100 Deg. 
PLAT720_ALERT_4_G Number of Unusual/Non-Standard Labels ..........         11      
PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF ......      16.10 Deg. 
              C4   -C3   -C4A     1.555   1.555   1.555                        
PLAT793_ALERT_4_G The Model has Chirality at C2      (Verify) ....          S      
PLAT793_ALERT_4_G The Model has Chirality at C3      (Verify) ....          S      
PLAT811_ALERT_5_G No ADDSYM Analysis: Too Many Excluded Atoms ....          !

   0 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
   5 ALERT level C = Check and explain
   7 ALERT level G = General alerts; check

   3 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   2 ALERT type 2 Indicator that the structure model may be wrong or deficient
   2 ALERT type 3 Indicator that the structure quality may be low
   4 ALERT type 4 Improvement, methodology, query or suggestion
   1 ALERT type 5 Informative message, check