Acta Cryst. (2006). E62, 35-i37  [ doi:10.1107/S1600536806002984 ]

Na_2.54Cs_1.14Mo₉S₁₁, a quaternary reduced molybdenum sulfide containing Mo₉ clusters

D. Salloum, P. Gougeon and M. Potel

Online 31 January 2006

Key indicators

• Single-crystal X-ray study
• T = 293 K
• Mean (o-S) = 0.001 Å
• Disorder in solvent or counterion
• R factor = 0.029
• wR factor = 0.067
• Data-to-parameter ratio = 42.2

checkCIF/PLATON results

No syntax errors found




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 
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     
PLAT214_ALERT_2_C Atom Cs1     (Anion/Solvent) ADP max/min Ratio         4.20 prolat
PLAT214_ALERT_2_C Atom Cs2     (Anion/Solvent) ADP max/min Ratio         4.30 prolat
PLAT221_ALERT_4_C Large Solvent/Anion Cs     Ueq(max)/Ueq(min) ...       3.77 Ratio 
PLAT302_ALERT_4_C Anion/Solvent Disorder .........................      47.00 Perc. 
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          1       
              Mo9 S11                                                           
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          2       
              Cs2.28                                                            

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

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

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