Multiple anion... interactions in tris(1,10-phenanthroline-2N,N)iron(II) bis[1,1,3,3-tetracyano-2-(2-hydroxyethyl)propenide] monohydrate

作者：Setifi Zouaoui^*; Domasevitch Konstantin V; Setifi Fatima; Mach Pavel; Ng Seik Weng; Petricek Vaclav; Dusek Michal

来源：Acta Crystallographica Section C-Crystal Structure Communications, 2013, 69: 1351-+.

DOI：10.1107/S0108270113027108

• crystal structure
• anion
• interactions
• density functional theory (DFT) calculations
• -pocket

In the ionic structure of the title compound, [Fe(C12H8N2)3](C9H5N4O2)2H2O, the octahedral tris-chelate [Fe(phen)3]2+ dications [FeN = 1.9647(14)-1.9769(14)angstrom; phen is 1,10-phenathroline] afford one-dimensional chains by a series of slipped - stacking interactions [centroid-to-centroid distances = 3.792(3) and 3.939(3)angstrom]. The 1,1,3,3-tetracyano-2-(2-hydroxyethyl)propenide anions, denoted tcnoetOH-, reveal an appreciable delocalization of -electron density, involving the central propenide [CC = 1.383(3)-1.401(2)angstrom] fragment and four nitrile groups, and this is also supported by density functional theory (DFT) calculations at the B97D/6-311+G(2d,2p) level. Primary noncovalent inter-moiety interactions comprise conventional OH...O(N) and weak CH...O(N) hydrogen bonding [O...O(N) = 2.833(2)-3.289(5)angstrom and C...O(N) = 3.132(2)-3.439(2)angstrom]. The double anion... interaction involving a nitrile group of tcnoetOH- and two cis-positioned pyridine rings (`-pocket%26apos;) of [Fe(phen)3]2+ [N...centroid = 3.212(2) and 3.418(2)angstrom] suggest the relevance of anion... stackings for charge-diffuse polycyanoanions and common M-chelate species.

• 出版日期2013-11