Cavallo Gabriella, Metrangolo Pierangelo, Parisi Melchiorre F, Pilati Tullio, Resnati Giuseppe, Terraneo Giancarlo
NFMLab, Department of Chemistry, Materials and Chemical Engineering, "G. Natta", Politecnico di Milano, Via Mancinelli, 7, I-20131 Milano, Italy.
Acta Crystallogr Sect E Struct Rep Online. 2013 Apr 5;69(Pt 5):m236-7. doi: 10.1107/S1600536813007757. Print 2013 May 1.
The title compound, [Na(C62H76N2O6)]I·1.5C6F4I2·2CH3OH, is composed of five components: a calix[4]arene derivative (hereinafter C4), a sodium cation, an iodide anion, a 1,2,4,5-tetra-fluoro-3,6-diiodo-benzene (tFdIB) mol-ecule and a methanol mol-ecule in a 1:1:1:1.5:2 ratio. The complex shows several inter-esting features: (i) the polyoxygenated loop of C4 effectively chelates a sodium cation in the form of a distorted octahedron and separates it from the iodide counter-ion, the shortest Na(+)⋯I(-) distance being greater than 6.5 Å; (ii) the cavity of C4 is filled by a methanol mol-ecule; (iii) a second methanol mol-ecule is hydrogen-bonded to the N atom of a pyridinyl substituent pendant of C4 and halogen-bonded to the I atom of a tFdIB mol-ecule; (iv) the two I atoms of another tFdIB mol-ecule are halogen-bonded to two iodide anions, which act as monodentate halogen-bond acceptorss; (v) one of the two tFdIB molecules is located about a centre of inversion.
标题化合物[Na(C₆₂H₇₆N₂O₆)]I·1.5C₆F₄I₂·2CH₃OH由五个组分组成：杯[4]芳烃衍生物（以下简称C4）、一个钠离子、一个碘离子、一个1,2,4,5-四氟-3,6-二碘苯（tFdIB）分子和两个甲醇分子，其比例为1:1:1:1.5:2。该配合物具有几个有趣的特征：（i）C4的多氧环以扭曲八面体的形式有效地螯合一个钠离子，并将其与碘离子抗衡离子分开，最短的Na(+)⋯I(-)距离大于6.5 Å；（ii）C4的空腔被一个甲醇分子填充；（iii）第二个甲醇分子与C4吡啶基取代基的N原子形成氢键，并与一个tFdIB分子的I原子形成卤键；（iv）另一个tFdIB分子的两个I原子与两个碘离子形成卤键，这两个碘离子作为单齿卤键受体；（v）两个tFdIB分子中的一个位于一个反演中心周围。
