Acta Cryst. (2005). E61, i89-i90  [ doi:10.1107/S1600536805012249 ]

CeCu_5-xIn_1+x [x = 0.17 (1)] with the orthorhombic CeCu₆ structure

S. Bobev and E. D. Bauer

Online 27 April 2005

Key indicators

• Single-crystal X-ray study
• T = 93 K
• Mean (n-Cu) = 0.001 Å
• Disorder in main residue
• R factor = 0.020
• wR factor = 0.050
• Data-to-parameter ratio = 11.9

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:      0.080     0.226
            Tmin and Tmax expected:      0.071     0.226
            RR =      1.125
            Please check that your absorption correction is appropriate.
PLAT022_ALERT_3_C Ratio Unique / Expected Reflections too Low ....       0.94       
PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings    Differ ....          ?
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............       0.25 Ratio 
PLAT060_ALERT_3_C Ratio Tmax/Tmin (Exp-to-Rep) (too) Large .......       1.12       
PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)...          ?
PLAT077_ALERT_4_C Unitcell contains non-integer number of atoms ..          ?
PLAT213_ALERT_2_C Atom Cu4     has ADP max/min Ratio .............       3.20 prolat
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....       2.89       
PLAT301_ALERT_3_C Main Residue  Disorder .........................       3.00 Perc. 

Alert level G
FORMU01_ALERT_1_G  There is a discrepancy between the atom counts in the
            _chemical_formula_sum and _chemical_formula_moiety. This is
            usually due to the moiety formula being in the wrong format.
            Atom count from _chemical_formula_sum:   Ce1 Cu4.82 In1.17
            Atom count from _chemical_formula_moiety:Ce1 Cu4.821100

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

   5 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   2 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

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