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Acta Cryst. (2003). E59, m838-m840  [ doi:10.1107/S1600536803016556 ]

(Diethyleneglycol dimethyl ether)tris(1,1,1,5,5,5-hexafluoropentane-2,4-dionato)praseodymium(III)

J. Plakatouras, C. Kavounis and C. Cardin

Online 5 September 2003

Key indicators

checkCIF/PLATON results

No syntax errors found




Alert level A
PLAT027_ALERT_3_A _diffrn_reflns_theta_full too Low ..............      24.94 Deg.  
PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low .......       0.82       
PLAT242_ALERT_2_A Check Low    U(eq) as Compared to Neighbors ....        C15
Author Response: This alarm is due to the high ADPs of all fluorine atoms in the six CF3 groups. In particular, four (out of six) -CF~3~ groups of the compound were disordered between two orientations and were assigned partial occupancy. 

Alert level B
REFLT03_ALERT_3_B  Reflection count < 90% complete (theta max?)
           From the CIF: _diffrn_reflns_theta_max           24.94
           From the CIF: _diffrn_reflns_theta_full           0.00
           From the CIF: _reflns_number_total               4785
           TEST2: Reflns within _diffrn_reflns_theta_max
           Count of symmetry unique reflns         5629
           Completeness (_total/calc)             85.01%
PLAT022_ALERT_3_B Ratio Unique / Expected Reflections too Low ....       0.85
Author Response: Same as above. 
PLAT242_ALERT_2_B Check Low    U(eq) as Compared to Neighbors ....         C1
Author Response: This alarm is due to the high ADPs of all fluorine atoms in the six CF3 groups. In particular, four (out of six) -CF~3~ groups of the compound were disordered between two orientations and were assigned partial occupancy. 
PLAT242_ALERT_2_B Check Low    U(eq) as Compared to Neighbors ....         C5
Author Response: This alarm is due to the high ADPs of all fluorine atoms in the six CF3 groups. In particular, four (out of six) -CF~3~ groups of the compound were disordered between two orientations and were assigned partial occupancy. 
PLAT242_ALERT_2_B Check Low    U(eq) as Compared to Neighbors ....         C6
Author Response: This alarm is due to the high ADPs of all fluorine atoms in the six CF3 groups. In particular, four (out of six) -CF~3~ groups of the compound were disordered between two orientations and were assigned partial occupancy. 
PLAT242_ALERT_2_B Check Low    U(eq) as Compared to Neighbors ....        C10
Author Response: This alarm is due to the high ADPs of all fluorine atoms in the six CF3 groups. In particular, four (out of six) -CF~3~ groups of the compound were disordered between two orientations and were assigned partial occupancy. 
PLAT242_ALERT_2_B Check Low    U(eq) as Compared to Neighbors ....        C11
Author Response: This alarm is due to the high ADPs of all fluorine atoms in the six CF3 groups. In particular, four (out of six) -CF~3~ groups of the compound were disordered between two orientations and were assigned partial occupancy. 

Alert level C
REFNR01_ALERT_3_C  Ratio of reflections to parameters is < 10 for a
            centrosymmetric structure
            sine(theta)/lambda               -0.2695
            Proportion of unique data used    1.0000
            Ratio reflections to parameters   8.6216
PLAT062_ALERT_4_C Rescale T(min) & T(max) by .....................       0.97       
PLAT088_ALERT_3_C Poor Data / Parameter Ratio ....................       8.62
Author Response: This is an inevitable consequence of the introduction of additional parameters to treat the disordered F atoms. 
PLAT213_ALERT_2_C Atom F2B     has ADP max/min Ratio .............       3.70 prolat
Author Response: The high ADP max/min ratio for the F atoms is attributed to disorder. In particular, four (out of six) -CF~3~ groups of the compound were disordered between two orientations and were assigned partial occupancy. 
PLAT242_ALERT_2_C Check Low    U(eq) as Compared to Neighbors ....         C2
Author Response: This alarm is due to the high ADPs of all fluorine atoms in the six CF3 groups. In particular, four (out of six) -CF~3~ groups of the compound were disordered between two orientations and were assigned partial occupancy. 
PLAT242_ALERT_2_C Check Low    U(eq) as Compared to Neighbors ....         C7
Author Response: This alarm is due to the high ADPs of all fluorine atoms in the six CF3 groups. In particular, four (out of six) -CF~3~ groups of the compound were disordered between two orientations and were assigned partial occupancy. 
PLAT301_ALERT_3_C Main Residue  Disorder .........................      20.00 Perc. 
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......      39.50 Deg.  
              F1A  -C1   -F1B     1.555   1.555   1.555                         
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......      43.20 Deg.  
              F2B  -C1   -F2A     1.555   1.555   1.555                         
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......      37.50 Deg.  
              F12B -C10  -F12A    1.555   1.555   1.555                         
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......      43.20 Deg.  
              F11A -C10  -F11B    1.555   1.555   1.555                         
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......      43.10 Deg.  
              F15B -C11  -F15A    1.555   1.555   1.555                         
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......      41.90 Deg.  
              F14B -C11  -F14A    1.555   1.555   1.555                         
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......      42.90 Deg.  
              F13A -C11  -F13B    1.555   1.555   1.555                         


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

   0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
  16 ALERT type 2 Indicator that the structure model may be wrong or deficient
   7 ALERT type 3 Indicator that the structure quality may be low
   1 ALERT type 4 Improvement, methodology, query or suggestion

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