Acta Cryst. (2004). E60, m1437-m1438  [ doi:10.1107/S1600536804022585 ]

Octabutyl-1²C,2²C,3²C,4²C-di-₃-oxo-1:2:3³O;2:3:4²O-di-₂-phenoxy-1:2²O;3:4²O-diphenoxy-1O,4O-tetratin(IV)

J. Beckmann, D. Dakternieks, A. Duthie, K. Jurkschat and M. Schürmann

Online 18 September 2004

Key indicators

• Single-crystal X-ray study
• T = 173 K
• R factor = 0.025
• wR factor = 0.044
• Data-to-parameter ratio = 20.0

checkCIF/PLATON results

No syntax errors found



Alert level A
PLAT213_ALERT_2_A Atom C23     has ADP max/min Ratio .............       7.60 prolat
PLAT220_ALERT_2_A Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       4.90 Ratio 
PLAT222_ALERT_3_A Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       5.50 Ratio 
PLAT391_ALERT_3_A Deviating Methyl C24     H-C-H Bond Angle ......      92.31 Deg.  
PLAT391_ALERT_3_A Deviating Methyl C24     H-C-H Bond Angle ......     137.27 Deg.  

Alert level B
PLAT241_ALERT_2_B Check High   U(eq) as Compared to Neighbors  for       C23'     
PLAT391_ALERT_3_B Deviating Methyl C24     H-C-H Bond Angle ......      96.28 Deg.  

Alert level C
STRVA01_ALERT_4_C           Flack test results are ambiguous.
           From the CIF: _refine_ls_abs_structure_Flack    0.394
           From the CIF: _refine_ls_abs_structure_Flack_su    0.014
PLAT033_ALERT_2_C Flack Parameter Value Deviates from Zero .......       0.39       
PLAT213_ALERT_2_C Atom C21     has ADP max/min Ratio .............       3.80 prolat
PLAT213_ALERT_2_C Atom C23'    has ADP max/min Ratio .............       3.50 prolat
PLAT241_ALERT_2_C Check High   U(eq) as Compared to Neighbors  for        C13     
PLAT241_ALERT_2_C Check High   U(eq) as Compared to Neighbors  for        C21     
PLAT242_ALERT_2_C Check Low    U(eq) as Compared to Neighbors  for        C22     
PLAT242_ALERT_2_C Check Low    U(eq) as Compared to Neighbors  for        C35     
PLAT242_ALERT_2_C Check Low    U(eq) as Compared to Neighbors  for        C43     
PLAT242_ALERT_2_C Check Low    U(eq) as Compared to Neighbors  for       C22'     
PLAT301_ALERT_3_C Main Residue  Disorder .........................       3.00 Perc. 
PLAT360_ALERT_2_C Short  C(sp3)-C(sp3) Bond  C13    -   C14    ...       1.36 Ang.  
PLAT360_ALERT_2_C Short  C(sp3)-C(sp3) Bond  C37    -   C38    ...       1.40 Ang.  
PLAT361_ALERT_2_C Long   C(sp3)-C(sp3) Bond  C12    -   C13    ...       1.66 Ang.  
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......      27.90 Deg.  
              C23  -C24  -C23'    1.555   1.555   1.555                         
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          1       
              C56 H92 O6 Sn4                                                    

Alert level G
REFLT03_ALERT_4_G Please check that the estimate of the number of Friedel pairs is
            correct. If it is not, please give the correct count in the
            _publ_section_exptl_refinement section of the submitted CIF.
           From the CIF: _diffrn_reflns_theta_max           27.48
           From the CIF: _reflns_number_total              12278
           Count of symmetry unique reflns         7015
           Completeness (_total/calc)            175.02%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      5263
           Fraction of Friedel pairs measured     0.750
           Are heavy atom types Z>Si present        yes

   5 ALERT level A = In general: serious problem
   2 ALERT level B = Potentially serious problem
  16 ALERT level C = Check and explain
   1 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
   5 ALERT type 3 Indicator that the structure quality may be low
   3 ALERT type 4 Improvement, methodology, query or suggestion

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