(IUCr) Crystallography Journals Online checkcif report

Acta Cryst. (2007). E63, i176 [ doi:10.1107/S1600536807039025 ]

Reinvestigation of trisodium dihydroxidotetraoxidoneptunate(VII)

M. S. Grigoriev and N. N. Krot

Online 10 August 2007

Key indicators

Single-crystal X-ray study
T = 100 K
Mean (p-O) = 0.001 Å
R factor = 0.012
wR factor = 0.022
Data-to-parameter ratio = 47.0

checkCIF/PLATON results

No syntax errors found




Alert level C
ABSTM02_ALERT_3_C  The ratio of expected to reported Tmax/Tmin(RR) is > 1.10
            Tmin and Tmax reported:      0.378     0.546
            Tmin and Tmax expected:      0.302     0.502
            RR =      1.152
            Please check that your absorption correction is appropriate.
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT060_ALERT_3_C Ratio Tmax/Tmin (Exp-to-Rep) (too) Large .......       1.15      
PLAT062_ALERT_4_C Rescale T(min) & T(max) by .....................       0.92      

Alert level G
ABSTM02_ALERT_3_G  When printed, the submitted absorption T values will be
            replaced by the scaled T values. Since the ratio of scaled T's
            is identical to the ratio of reported T values, the scaling
            does not imply a change to the absorption corrections used in
            the study.
            Ratio of Tmax expected/reported      0.920
            Tmax scaled      0.502 Tmin scaled      0.348
REFLT03_ALERT_4_G Please check that the estimate of the number of Friedel pairs is
            correct. If it is not, please give the correct count in the
            _publ_section_exptl_refinement section of the submitted CIF.
           From the CIF: _diffrn_reflns_theta_max           45.00
           From the CIF: _reflns_number_total               2442
           Count of symmetry unique reflns         1308
           Completeness (_total/calc)            186.70%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      1134
           Fraction of Friedel pairs measured     0.867
           Are heavy atom types Z>Si present        yes
PLAT033_ALERT_2_G Flack Parameter Value Deviates 2 * su from zero.       0.04      
PLAT794_ALERT_5_G Check Predicted Bond Valency for Np1         (7)       7.29      
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......          2      

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

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