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Acta Cryst. (2008). E64, i77  [ doi:10.1107/S1600536808034168 ]

Redetermination of the distorted perovskite Nd0.53Sr0.47MnO3

R. Makita, K. Tanaka, M. Kubota and Y. Murakami

Online 22 October 2008

Key indicators

checkCIF/PLATON results

No syntax errors found




Alert level A
REFLT03_ALERT_3_A  Reflection count < 85% complete (theta max?)
           From the CIF: _diffrn_reflns_theta_max           74.73
           From the CIF: _reflns_number_total                966
           TEST2: Reflns within _diffrn_reflns_theta_max
           Count of symmetry unique reflns         1295
           Completeness (_total/calc)             74.59%
Author Response: Crystal was cooled to 241K with an Oxford cryostream cooler installed on a four-circle diffractometer. Since the temperature of sample depends on the \w and \c-angle and the X-ray diffraction measurement was carried out in the equi-temperature area, the \w and \c-angle had the limitation. Hence, completeness of the independent reflection was less than 85%. 

Alert level C
            Value of measurement temperature given =   240.500
            Value of melting point given =     0.000
PLAT213_ALERT_2_C Atom O1      has ADP max/min Ratio .............       3.40 oblat
PLAT301_ALERT_3_C Main Residue  Disorder .........................      11.00 Perc.
PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings    Differ ....          ?
PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............       0.25 Ratio
PLAT077_ALERT_4_C Unitcell contains non-integer number of atoms ..          ?
PLAT702_ALERT_1_C Angle   Calc    89.38(1), Rep   89.40(10), Dev..       2.00 Sigma
              MN   -ND   -O1      1.555  14.555  14.555                        
PLAT702_ALERT_1_C Angle   Calc    60.74(3), Rep   60.70(10), Dev..       1.33 Sigma
              O1   -ND   -O2     14.555  14.555  15.455                        
PLAT952_ALERT_1_C Reported and Calculated Lmax Values Differ by ..          2      


Alert level G
ABSTM02_ALERT_3_G  The ratio of expected to reported Tmax/Tmin(RR) is > 1.10
            Tmin and Tmax reported:      0.358     0.521
            Tmin and Tmax expected:      0.181     0.321
            RR =      1.221
            Please check that your absorption correction is appropriate.
REFLT03_ALERT_1_G ALERT: Expected hkl max differ from CIF values
           From the CIF: _diffrn_reflns_theta_max           74.73
           From the CIF: _reflns_number_total                966
           From the CIF: _diffrn_reflns_limit_ max hkl   14.   14.   18.
           From the CIF: _diffrn_reflns_limit_ min hkl  -12.  -12.  -18.
           TEST1: Expected hkl limits for theta max
           Calculated maximum hkl   14.   14.   20.
           Calculated minimum hkl  -14.  -14.  -20.
Author Response: Crystal was cooled to 241K with an Oxford cryostream cooler installed on a four-circle diffractometer. Since the temperature of sample depends on the \w and \c-angle and the X-ray diffraction measurement was carried out in the equi-temperature area, the \w and \c-angle had the limitation. Hence, completeness of the independent reflection was less than 85%. 
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......         14      


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

   6 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
   1 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check

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