Acta Cryst. (2006). E62, i69-i71  [ doi:10.1107/S1600536806005873 ]

Ta_1.40(1)Mn_4.60(1)Si₅: distribution of the Ta and Mn atoms

S. Bobev, E. D. Bauer and J. L. Sarrao

Online 22 February 2006

Key indicators

• Single-crystal X-ray study
• T = 100 K
• Mean (i-Si) = 0.001 Å
• Disorder in main residue
• R factor = 0.019
• wR factor = 0.048
• Data-to-parameter ratio = 11.9

checkCIF/PLATON results

No syntax errors found




Alert level C
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 
PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)...          ?
PLAT077_ALERT_4_C Unitcell contains non-integer number of atoms ..          ?
PLAT301_ALERT_3_C Main Residue  Disorder .........................      12.00 Perc. 

Alert level G
CELLZ01_ALERT_1_G Difference between formula and atom_site contents detected.
CELLZ01_ALERT_1_G ALERT: check formula stoichiometry or atom site occupancies.
           From the CIF: _cell_formula_units_Z    4
           From the CIF: _chemical_formula_sum  Mn4.60 Si5 Ta1.40
           TEST: Compare cell contents of formula and atom_site data

           atom    Z*formula  cif sites diff
           Mn        18.40     18.43   -0.03
           Si        20.00     20.00    0.00
           Ta         5.60      5.57    0.03

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

   6 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
   1 ALERT type 3 Indicator that the structure quality may be low
   1 ALERT type 4 Improvement, methodology, query or suggestion

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