Acta Cryst. (2005). E61, i213-i215  [ doi:10.1107/S1600536805028205 ]

Ag_1.91Cs_1.16Mo₉S₁₁: a novel quaternary reduced molybdenum sulfide containing Mo₉ clusters

D. Salloum, P. Gougeon and M. Potel

Online 14 September 2005

Key indicators

• Single-crystal X-ray study
• T = 293 K
• Mean (o-S) = 0.001 Å
• Disorder in main residue
• R factor = 0.022
• wR factor = 0.046
• Data-to-parameter ratio = 39.6

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT214_ALERT_2_B Atom Cs2     (Anion/Solvent) ADP max/min Ratio         5.50 prolat

Alert level C
PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings    Differ ....          ?
PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............       0.50 Ratio 
PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)...          ?
PLAT077_ALERT_4_C Unitcell contains non-integer number of atoms ..          ?
PLAT199_ALERT_1_C Check the Reported _cell_measurement_temperature        293 K     
PLAT200_ALERT_1_C Check the Reported _diffrn_ambient_temperature .        293 K     
PLAT301_ALERT_3_C Main Residue  Disorder .........................       9.00 Perc. 
PLAT302_ALERT_4_C Anion/Solvent Disorder .........................      41.00 Perc. 
PLAT752_ALERT_4_C Angle   Calc       60.00, Rep    60.00(1) ......  Senseless su    
              S2   -MO2  -MO1     1.555   1.555   1.555                         
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......      36.70 Deg.  
              CS2  -S1   -CS2     8.556   1.555   2.554                         
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......      27.30 Deg.  
              CS2  -S1   -CS1     8.556   1.555   1.555                         
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......      32.07 Deg.  
              MO1  -S1   -MO1     1.555   1.555   3.655                         
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......      32.30 Deg.  
              MO1  -S1   -MO1     4.665   1.555   3.655                         
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......      26.60 Deg.  
              CS1  -S2   -CS2     1.555   1.555   8.556                         
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......      26.60 Deg.  
              CS1  -S2   -CS2     1.555   1.555   1.555                         
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......      32.69 Deg.  
              MO2  -S2   -MO1     4.665   1.555  11.666                         
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......      32.73 Deg.  
              MO1  -S2   -MO1     8.556   1.555  11.666                         
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......      32.69 Deg.  
              MO2  -S2   -MO1     4.665   1.555   4.665                         
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......      32.73 Deg.  
              MO1  -S2   -MO1     1.555   1.555   4.665                         

   0 ALERT level A = In general: serious problem
   1 ALERT level B = Potentially serious problem
  19 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
  11 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
   3 ALERT type 4 Improvement, methodology, query or suggestion

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