(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2009). E65, m1254-m1255 [ doi:10.1107/S1600536809038434 ]

Potassium 2-(N-hydroxycarbamoyl)acetate monohydrate

E. V. Prisyazhnaya, I. Odarich, I. O. Fritsky, E. Gumienna-Kontecka and T. S. Iskenderov

Online 30 September 2009

Key indicators

Single-crystal X-ray study
T = 100 K
Mean (C-C) = 0.002 Å
R factor = 0.025
wR factor = 0.064
Data-to-parameter ratio = 14.0

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       3.31 Ratio
PLAT042_ALERT_1_C Calc. and Reported MoietyFormula Strings  Differ          ?

Alert level G
FORMU01_ALERT_1_G  There is a discrepancy between the atom counts in the
            _chemical_formula_sum and _chemical_formula_moiety. This is
            usually due to the moiety formula being in the wrong format.
            Atom count from _chemical_formula_sum:   C3 H6 K1 N1 O5
            Atom count from _chemical_formula_moiety:C3 H6 K2 N1 O5

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

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