[Open access]

[Contents scheme]

Acta Cryst. (2013). E69, m236-m237
[ doi:10.1107/S1600536813007757 ]

[5,11,17,23-Tetra-tert-butyl-25,27-(3,6-dioxaoctan-1,8-dioxy)-26,28-bis(pyridin-2-ylmethoxy)calix[4]arene]sodium iodide-1,2,4,5-tetrafluoro-3,6-diiodobenzene-methanol (2/3/4)

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


Key indicators

checkCIF/PLATON results

No syntax errors found



Alert level A PLAT434_ALERT_2_A Short Inter HL..HL Contact I3 .. I4 . 3.37 Ang.
Author Response: short intermolecular Halogen...Halogen interactions, known as halogen bonding (XB), are the clue of this paper.

Alert level B Crystal system given = triclinic PLAT220_ALERT_2_B Large Non-Solvent C Ueq(max)/Ueq(min) ... 4.1 Ratio PLAT420_ALERT_2_B D-H Without Acceptor O8 - H8O8 ... ?
Alert level C PLAT222_ALERT_3_C Large Non-Solvent H Uiso(max)/Uiso(min) .. 4.9 Ratio PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor .... 2.6 PLAT906_ALERT_3_C Large K value in the Analysis of Variance ...... 4.910 PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) ..... 2 PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L= 0.600 3 PLAT971_ALERT_2_C Large Calcd. Non-Metal Positive Residual Density 2.50 eA-3 PLAT971_ALERT_2_C Large Calcd. Non-Metal Positive Residual Density 1.87 eA-3 PLAT971_ALERT_2_C Large Calcd. Non-Metal Positive Residual Density 1.84 eA-3 PLAT971_ALERT_2_C Large Calcd. Non-Metal Positive Residual Density 1.53 eA-3 PLAT972_ALERT_2_C Large Calcd. Non-Metal Negative Residual Density -1.93 eA-3 PLAT972_ALERT_2_C Large Calcd. Non-Metal Negative Residual Density -1.63 eA-3
Alert level G PLAT005_ALERT_5_G No _iucr_refine_instructions_details in the CIF ? PLAT007_ALERT_5_G Note: Number of Unrefined D-H Atoms ............ 2 PLAT042_ALERT_1_G Calc. and Reported MoietyFormula Strings Differ ? PLAT154_ALERT_1_G The su's on the Cell Angles are Equal .......... 0.02000 Deg. PLAT434_ALERT_2_G Short Inter HL..HL Contact I2 .. F6 . 3.21 Ang.
Author Response: short intermolecular Halogen...Halogen interactions, known as halogen bonding (XB), are the clue of this paper.
PLAT720_ALERT_4_G Number of Unusual/Non-Standard Labels ..........          2      
PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L=  0.600       2173      

1 ALERT level A = Most likely a serious problem - resolve or explain 2 ALERT level B = A potentially serious problem, consider carefully 11 ALERT level C = Check. Ensure it is not caused by an omission or oversight 7 ALERT level G = General information/check it is not something unexpected 2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 11 ALERT type 2 Indicator that the structure model may be wrong or deficient 4 ALERT type 3 Indicator that the structure quality may be low 2 ALERT type 4 Improvement, methodology, query or suggestion 2 ALERT type 5 Informative message, check
checkCIF publication errors
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 contributed significantly to the reported work. P.M. , M. P. and G.R. designed the synthesis of the title compound. M. P. synthesized the title compound. G. C. crystallized the title compound. T.P and G.T performed the x-ray diffraction experiments. G.R. and G.T. final analysis and write up.

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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