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Acta Cryst. (2013). E69, m387-m388  [ doi:10.1107/S1600536813016085 ]

(4,7,13,16,21,24-Hexaoxa-1,10-diazabicyclo[8.8.8]hexacosane)sodium iodide-1,1,2,2,tetrafluoro-1,2-diiodoethane (2/3)

G. Cavallo, P. Metrangolo, T. Pilati, G. Resnati, M. Ursini and G. Terraneo


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Alert level A PLAT434_ALERT_2_A Short Inter HL..HL Contact I1 .. I2 . 3.45 Ang.
Author Response: This short intermolecular contact is known as halogen bond (XB) and occurs, as in this case, when there is evidence of a net attractive interaction between an electrophilic region on a halogen atom belonging to a molecule (I1) and nucleophilic region of a molecule or molecular fragment (I2).

Alert level B Crystal system given = trigonal PLAT250_ALERT_2_B Large U3/U1 Ratio for Average U(i,j) Tensor .... 4.5
Alert level C PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density .... 2.85 PLAT216_ALERT_3_C Disordered F4 (An/Solv) ADP max/min Ratio 5.8 PLAT906_ALERT_3_C Large K value in the Analysis of Variance ...... 2.378 PLAT955_ALERT_1_C Reported and Actual Lmax Values in FCF Differ by 5 PLAT971_ALERT_2_C Large Calcd. Non-Metal Positive Residual Density 1.65 eA-3
Alert level G FORMU01_ALERT_1_G There is a discrepancy between the atom counts in the _chemical_formula_sum and _chemical_formula_moiety. This is usually due to the moiety formula being in the wrong format. Atom count from _chemical_formula_sum: C21 H36 F6 I4 N2 Na1 O6 Atom count from _chemical_formula_moiety:C21 H36 F6 I3 N2 Na1 O6 PLAT005_ALERT_5_G No _iucr_refine_instructions_details in the CIF ? Do ! PLAT042_ALERT_1_G Calc. and Reported MoietyFormula Strings Differ ? Check PLAT045_ALERT_1_G Calculated and Reported Z Differ by ............ 0.50 Ratio PLAT244_ALERT_4_G Low 'Solvent' Ueq as Compared to Neighbors of C7 PLAT244_ALERT_4_G Low 'Solvent' Ueq as Compared to Neighbors of C8 PLAT302_ALERT_4_G Note: Anion/Solvent Disorder ................... 67 % PLAT811_ALERT_5_G No ADDSYM Analysis: Too Many Excluded Atoms .... ! Info PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 44 PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L= 0.600 195 PLAT952_ALERT_5_G Reported and Calculated Lmax Values Differ by .. 5
1 ALERT level A = Most likely a serious problem - resolve or explain 1 ALERT level B = A potentially serious problem, consider carefully 5 ALERT level C = Check. Ensure it is not caused by an omission or oversight 11 ALERT level G = General information/check it is not something unexpected 4 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 4 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 4 ALERT type 4 Improvement, methodology, query or suggestion 3 ALERT type 5 Informative message, check
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Alert level A PUBL024_ALERT_1_A The number of authors is greater than 5. Please specify the role of each of the co-authors for your paper.
Author Response: All authors have equally contributed to this work. G.C. and M.U. crystallized the title compound. T.P. and G.T. performed the x-ray diffraction experiments. P.M, G.R. and G.T. final analysis and write up of the paper.

1 ALERT level A = Data missing that is essential or data in wrong format 0 ALERT level G = General alerts. Data that may be required is missing

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