(IUCr) Crystallography Journals Online checkcif report

Acta Cryst. (2006). E62, i29-i31 [ doi:10.1107/S1600536806002042 ]

Tricaesium undecalanthanum dodecaselenate(IV) dodecachloride

P. S. Berdonosov, O. S. Oleneva and V. A. Dolgikh

Online 25 January 2006

Key indicators

Single-crystal X-ray study
T = 173 K
Mean (e-O) = 0.006 Å
R factor = 0.044
wR factor = 0.095
Data-to-parameter ratio = 26.0

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT029_ALERT_3_B _diffrn_measured_fraction_theta_full Low .......       0.94       

Alert level C
ABSTM02_ALERT_3_C  The ratio of expected to reported Tmax/Tmin(RR) is > 1.10
            Tmin and Tmax reported:      0.245     0.393
            Tmin and Tmax expected:      0.201     0.393
            RR =      1.217
            Please check that your absorption correction is appropriate.
REFLT03_ALERT_3_C  Reflection count < 95% complete
           From the CIF: _diffrn_reflns_theta_max           28.26
           From the CIF: _diffrn_reflns_theta_full          28.26
           From the CIF: _reflns_number_total               6572
           TEST2: Reflns within _diffrn_reflns_theta_max
           Count of symmetry unique reflns         6991
           Completeness (_total/calc)             94.01%
PLAT060_ALERT_3_C Ratio Tmax/Tmin (Exp-to-Rep) (too) Large .......       1.21       

Alert level G
REFLT03_ALERT_1_G ALERT: Expected hkl max differ from CIF values
           From the CIF: _diffrn_reflns_theta_max           28.26
           From the CIF: _reflns_number_total               6572
           From the CIF: _diffrn_reflns_limit_ max hkl   52.   21.   20.
           From the CIF: _diffrn_reflns_limit_ min hkl  -55.  -20.  -14.
           TEST1: Expected hkl limits for theta max
           Calculated maximum hkl   57.   21.   21.
           Calculated minimum hkl  -57.  -21.  -21.

   0 ALERT level A = In general: serious problem
   1 ALERT level B = Potentially serious problem
   3 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
   4 ALERT type 3 Indicator that the structure quality may be low
   0 ALERT type 4 Improvement, methodology, query or suggestion