Acta Cryst. (2008). E64, i79  [ doi:10.1107/S1600536808033394 ]

Redetermination of terbium scandate, revealing a defect-type perovskite derivative

B. Velickov, V. Kahlenberg, R. Bertram and R. Uecker

Online 31 October 2008

Key indicators

• Single-crystal X-ray study
• T = 298 K
• Mean (Sc-O) = 0.002 Å
• Disorder in main residue
• R factor = 0.024
• wR factor = 0.047
• Data-to-parameter ratio = 11.4

checkCIF/PLATON results

No syntax errors found



Alert level A
PLAT301_ALERT_3_A Main Residue  Disorder .........................      51.00 Perc.

Alert level C
            Value of measurement temperature given =   298.000
            Value of melting point given =     0.000
PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings    Differ ....          ?
PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............       0.25 Ratio
PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)...          ?
PLAT077_ALERT_4_C Unitcell contains non-integer number of atoms ..          ?

Alert level G
ABSTM02_ALERT_3_G  The ratio of expected to reported Tmax/Tmin(RR) is > 2.00
            Tmin and Tmax reported:      0.088     0.278
            Tmin and Tmax expected:      0.026     0.553
            RR =      6.766
            Please check that your absorption correction is appropriate.
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......          1      

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

   3 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

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