(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2008). E64, i6 [ doi:10.1107/S1600536807066962 ]

Reinvestigation of trisodium dihydroxidotetraoxidoneptunate(VII) dihydrate

M. S. Grigoriev and N. N. Krot

Online 21 December 2007

Key indicators

Single-crystal X-ray study
T = 100 K
Mean (Np-O) = 0.001 Å
R factor = 0.009
wR factor = 0.021
Data-to-parameter ratio = 33.7

checkCIF/PLATON results

No syntax errors found




Alert level B
ABSTM02_ALERT_3_B  The ratio of expected to reported Tmax/Tmin(RR) is > 1.50
            Tmin and Tmax reported:      0.522     0.770
            Tmin and Tmax expected:      0.279     0.759
            RR =      1.846
            Please check that your absorption correction is appropriate.
PLAT060_ALERT_3_B Ratio Tmax/Tmin (Exp-to-Rep) (too) Large .......       1.86      

Alert level C
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT062_ALERT_4_C Rescale T(min) & T(max) by .....................       0.99      

Alert level G
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......          3      

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

   1 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
   3 ALERT type 3 Indicator that the structure quality may be low
   1 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check