Crystal structure analysis, Hirshfeld surface analysis and DFT calculations of a one-dimensional neutral manganese(II) coordination polymer [(CH3)3NH][MnCl2(H2O)2]Cl.

Abstract

The crystal structure of tri-methyl-ammonium manganese(II) chloride dihydrate or catena-poly[tri-methyl-ammonium [[di-aqua-manganese(II)]-di-μ-chlorido] chloride], {[(CH3)3NH][MnCl2(H2O)2]Cl} n (1), originally reported by Caputo et al. (1976 ▸). Acta Cryst. B32, 2639-2642], has been redetermined at 100 K. The structure retains the ortho-rhom-bic space group Pnma and the coordination connectivity of the previously reported room-temperature structure. Each MnII ion lies on an inversion centre and is coordinated by four bridging chloride ligands and two mutually trans water mol-ecules. The resulting edge-sharing MnCl4(H2O)2 octa-hedra form neutral chains parallel to the b axis, with tri-methyl-ammonium cations and non-coordinating chloride anions situated between the chains. The measured unit-cell parameters, bond lengths and bond angles are in good agreement with the room-temperature determination reported by Caputo et al. In the crystal, O-H⋯Cl and N-H⋯Cl contacts link the inorganic and organic components. Hirshfeld surface analysis identifies H⋯Cl/Cl⋯H contacts as the largest surface-area contribution. Crystal morphology predictions and periodic density functional theory (DFT) calculations provide supplementary descriptions of the crystal habit and electronic response.

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