Acta Cryst. (2009). E65, o2405-o2406  [ doi:10.1107/S1600536809035648 ]

3,6,9,16,19,22-Hexaazatricyclo[22.2.2.2^11,14]triaconta-1(27),11 (30),12,14(29),24(28),25-hexaene hexakis(p-toluenesulfonate) dihydrate

M. A. Saeed, J. J. Thompson, F. R. Fronczek and M. A. Hossain

Online 9 September 2009

Key indicators

• Single-crystal X-ray study
• T = 90 K
• Mean (C-C) = 0.008 Å
• H-atom completeness 96%
• R factor = 0.072
• wR factor = 0.156
• Data-to-parameter ratio = 16.2

checkCIF/PLATON results

No syntax errors found



Alert level A
PLAT306_ALERT_2_A Isolated Oxygen Atom (H-atoms Missing ?) .......        O10     

Alert level C
RINTA01_ALERT_3_C  The value of Rint is greater than 0.12
            Rint given   0.145
PLAT020_ALERT_3_C The value of Rint is greater than 0.12 .........       0.14      
PLAT026_ALERT_3_C Ratio Observed / Unique Reflections too Low ....         40 Perc.
PLAT213_ALERT_2_C Atom C33             has ADP max/min Ratio .....       3.20 prola
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       3.47 Ratio
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       3.47 Ratio
PLAT230_ALERT_2_C Hirshfeld Test Diff for    S1     --  O1      ..       5.29 su   
PLAT230_ALERT_2_C Hirshfeld Test Diff for    C17    --  C18     ..       5.19 su   
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....       2.07      
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....       2.78      
PLAT340_ALERT_3_C Low Bond Precision on  C-C Bonds (x 1000) Ang ..          8      
PLAT430_ALERT_2_C Short Inter D...A Contact  O3     ..  O10     ..       2.85 Ang. 
PLAT031_ALERT_4_C Refined Extinction Parameter within Range ......       2.71 Sigma
PLAT041_ALERT_1_C Calc. and Reported SumFormula    Strings  Differ          ?
PLAT042_ALERT_1_C Calc. and Reported MoietyFormula Strings  Differ          ?
PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)...          ?
PLAT234_ALERT_4_C Large Hirshfeld Difference C29    --  C30     ..       0.16 Ang. 

Alert level G
FORMU01_ALERT_2_G  There is a discrepancy between the atom counts in the
            _chemical_formula_sum and the formula from the _atom_site* data.
            Atom count from _chemical_formula_sum:C66 H90 N6 O20 S6
            Atom count from the _atom_site data:  C66 H86 N6 O20 S6
CELLZ01_ALERT_1_G Difference between formula and atom_site contents detected.
CELLZ01_ALERT_1_G WARNING: H atoms missing from atom site list. Is this intentional?
           From the CIF: _cell_formula_units_Z    1
           From the CIF: _chemical_formula_sum  C66 H90 N6 O20 S6
           TEST: Compare cell contents of formula and atom_site data

           atom    Z*formula  cif sites diff
           C         66.00     66.00    0.00
           H         90.00     86.00    4.00
           N          6.00      6.00    0.00
           O         20.00     20.00    0.00
           S          6.00      6.00    0.00

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

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

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