Acta Cryst. (2009). E65, i26  [ doi:10.1107/S1600536809007351 ]

The Chevrel phase In_4.07Mo₁₅S_11.87Se_7.13 with mixed chalcogenide occupancy

Y.-S. Lee and S. K. Kang

Online 6 March 2009

Key indicators

• Single-crystal X-ray study
• T = 295 K
• Mean (Mo-Mo) = 0.001 Å
• Disorder in main residue
• R factor = 0.039
• wR factor = 0.090
• Data-to-parameter ratio = 17.0

checkCIF/PLATON results

No syntax errors found




Alert level C
            Value of measurement temperature given =   295.000
            Value of melting point given =     0.000
DIFMN02_ALERT_2_C  The minimum difference density is < -0.1*ZMAX*0.75
            _refine_diff_density_min given =     -4.120
            Test value =     -3.675
DIFMN03_ALERT_1_C  The minimum difference density is < -0.1*ZMAX*0.75
            The relevant atom site should be identified.
DIFMX01_ALERT_2_C  The maximum difference density is > 0.1*ZMAX*0.75
            _refine_diff_density_max given =      4.142
            Test value =      3.675
DIFMX02_ALERT_1_C  The maximum difference density is > 0.1*ZMAX*0.75
            The relevant atom site should be identified.
PLAT097_ALERT_2_C Maximum (Positive) Residual Density ............       4.14 eA-3 
PLAT098_ALERT_2_C Minimum (Negative) Residual Density ............      -4.12 eA-3 
PLAT220_ALERT_2_C Large Non-Solvent   In     Ueq(max)/Ueq(min) ...       2.52 Ratio
PLAT301_ALERT_3_C Main Residue  Disorder .........................      23.00 Perc.
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 ............       0.50 Ratio
PLAT077_ALERT_4_C Unitcell contains non-integer number of atoms ..          ?

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

   5 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   5 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
   0 ALERT type 5 Informative message, check

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