Acta Cryst. (2008). E64, m1572-m1573  [ doi:10.1107/S1600536808037513 ]

Octa-n-butyl-1²C,2²C,3²,4²C-bis(-2,3-dibromopropionato)-1:2²O:O',3:4²O:O'-bis(2,3-dibromopropionato)-1O,3O-di-₃-oxido-1:2:4³O:O:O,2:3:4³O:O:O-tetratin(IV)

Y. F. Win, S. G. Teoh, S. T. Ha, R. Kia and H.-K. Fun

Key indicators

• Single-crystal X-ray study
• T = 100 K
• Mean (C-C) = 0.008 Å
• Disorder in main residue
• R factor = 0.057
• wR factor = 0.144
• Data-to-parameter ratio = 34.9

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT230_ALERT_2_B Hirshfeld Test Diff for    Br2A   --  C11A    ..       8.98 su   
PLAT731_ALERT_1_B Bond    Calc    1.512(9), Rep    1.513(2) ......       4.50 su-Ra
              C3   -C4      1.555   1.555                                      
PLAT731_ALERT_1_B Bond    Calc    1.512(9), Rep    1.513(2) ......       4.50 su-Ra
              C6   -C7      1.555   1.555                                      
PLAT731_ALERT_1_B Bond    Calc   1.513(11), Rep    1.512(2) ......       5.50 su-Ra
              C7   -C8      1.555   1.555                                      
PLAT731_ALERT_1_B Bond    Calc    1.513(9), Rep    1.513(2) ......       4.50 su-Ra
              C17  -C18     1.555   1.555                                      

Alert level C
            Value of measurement temperature given =   100.000
            Value of melting point given =     0.000
PLAT083_ALERT_2_C SHELXL Second Parameter in WGHT unusually Large.       8.00      
PLAT213_ALERT_2_C Atom C11B    has ADP max/min Ratio .............       3.70 prola
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       2.74 Ratio
PLAT220_ALERT_2_C Large Non-Solvent   Br     Ueq(max)/Ueq(min) ...       2.74 Ratio
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       3.22 Ratio
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for         O2     
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for         O3     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for       C10A     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for       C10B     
PLAT301_ALERT_3_C Main Residue  Disorder .........................      20.00 Perc.
PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical .          ?
PLAT234_ALERT_4_C Large Hirshfeld Difference Br1A   --  C10A    ..       0.14  Ang.
PLAT234_ALERT_4_C Large Hirshfeld Difference O2     --  C9      ..       0.11  Ang.
PLAT234_ALERT_4_C Large Hirshfeld Difference O3     --  C9      ..       0.12  Ang.
PLAT731_ALERT_1_C Bond    Calc    1.515(8), Rep    1.513(2) ......       4.00 su-Ra
              C1   -C2      1.555   1.555                                      
PLAT731_ALERT_1_C Bond    Calc    1.513(6), Rep    1.513(2) ......       3.00 su-Ra
              C2   -C3      1.555   1.555                                      
PLAT731_ALERT_1_C Bond    Calc    1.513(7), Rep    1.513(2) ......       3.50 su-Ra
              C5   -C6      1.555   1.555                                      
PLAT731_ALERT_1_C Bond    Calc    1.513(7), Rep    1.513(2) ......       3.50 su-Ra
              C15  -C16     1.555   1.555                                      
PLAT731_ALERT_1_C Bond    Calc    1.515(6), Rep    1.513(2) ......       3.00 su-Ra
              C16  -C17     1.555   1.555                                      
PLAT731_ALERT_1_C Bond    Calc    1.513(6), Rep    1.513(2) ......       3.00 su-Ra
              C19  -C20     1.555   1.555                                      
PLAT731_ALERT_1_C Bond    Calc    1.514(6), Rep    1.514(2) ......       3.00 su-Ra
              C20  -C21     1.555   1.555                                      
PLAT731_ALERT_1_C Bond    Calc    1.514(7), Rep    1.513(2) ......       3.50 su-Ra
              C21  -C22     1.555   1.555                                      

Alert level G
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......         12      
PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         26     
            O4  -SN1 -O3  -C9     28.20  1.50   1.555   1.555   1.555   1.555  
PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         30     
            O3  -SN1 -O4  -C12   162.30  1.00   1.555   1.555   1.555   1.555  
PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF ......      21.50 Deg. 
              C10A -C9   -C10B    1.555   1.555   1.555                        
PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF ......      23.80 Deg. 
              C13B -C12  -C13A    1.555   1.555   1.555                        
PLAT793_ALERT_4_G The Model has Chirality at C10A    (Verify) ....          S      
PLAT793_ALERT_4_G The Model has Chirality at C13A    (Verify) ....          R      
PLAT793_ALERT_4_G The Model has Chirality at C13B    (Verify) ....          S      

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

  13 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   9 ALERT type 2 Indicator that the structure model may be wrong or deficient
   3 ALERT type 3 Indicator that the structure quality may be low
  10 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check

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