The crystal structure of fedotovite, K2Cu30(SO4) 3

Abstract The crystal structure of fcdotovite, K1CU30(S04h has been determined, space group C2/e, a 19.037(6), h 9.479(2), e 14.231(5) A,~1 11.04(3t, Z = 8, Dx = 3.09 g/cm3. The main units of the fedotovite structure are formed around two additional oxygen atoms and consist of edge-sharing [OCU4J tetrahedra and four [S04J tetrahedra attached to them. The units are further connected by two [S04J tetrahedra, building distinct layers parallel to the yz plane. These layers are interconnected by potassium atoms. In the fedotovite structure, the three kinds of copper atoms are fivefold (4 + 1) coordinated to oxygen atoms with a strong Jahn-Teller effect. The coordination polyhedra of Cui and Cu2 atoms are distorted and flattened orthorhombic pyramids with Cu-O distances varying from 1.912 to 2.333 A,. the sixth neighbour of the both atoms is the copper atom lying at 2.975 and 2.981 Afor Cu2 and Cui respectively. The coordination environment of the Cu3 atom is a distorted elongated orthorhombic pyramid with four Cu-O distances from 1.943 to 1.961 A, a fifth at 2.558 A, and further sixth and seventh neighbours (oxygen and copper atoms) at 2.809 and 2.806 A, respectively

Intermolecular interactions-photophysical properties relationships in phenanthrene-9,10-dicarbonitrile assemblies

Phenanthrene-9,10-dicarbonitriles show various luminescence behaviour in solution and in the solid state. Aggregation patterns of phenanthrene-9,10-dicarbonitriles govern their luminescent properties in the solid state. Single crystal structures of phenanthrene-9,10-dicarbonitriles showed head-to-tail intraplane (or quasi-intraplane) intermolecular interactions and π-stacking patterns with eclipsing of molecules when viewed orthogonal to the stacking plane. The π-stacking interactions were detected in the X-ray structures of phenanthrene-9,10-dicarbonitriles and studied by DFT calculations at the M06–2X/6–311++G(d,p) level of theory and topological analysis of the electron density distribution within the framework of QTAIM method. The estimated strength of the C⋯C contacts responsible for the π-stacking interactions is 0.6–1.1 kcal/mol. The orientation of molecules in crystals depends on the substituents in phenanthrene-9,10-dicarbonitriles. Distinct molecular orientation and packing arrangements in crystalline phenanthrene-9,10-dicarbonitriles ensured perturbed electronic communication among the nearest and non-nearest molecules through an interplay of excimer and dipole couplings. As a result, the intermolecular interactions govern the solid state luminescence of molecules

Structural data of phenanthrene-9,10-dicarbonitriles

In this data article, we present the single-crystal XRD data of phenanthrene-9,10-dicarbonitriles. Detailed structure analysis and photophysical properties were discussed in our previous study, "Intermolecular interactions-photophysical properties relationships in phenanthrene-9,10-dicarbonitrile assemblies" (Afanasenko et al., 2020). The data include the intra- and intermolecular bond lengths and angles. (c) 2019 The Author(s). Published by Elsevier Inc. This is an open access article under the CC BY license (http://creativecommons.org/licenses/by/4.0/)