The asymmetric unit of the title complex, [Co(DMF)(6)](ClO(4))(2) (DMF = N,N-dimethyl-formamide, C(3)H(7)NO), consists of two half complex cations with the Co(2+) metal ions located on centers of inversion and two perchlorate anions. In the crystal packing, each Co(2+) ion is coordinated by six mol-ecules of DMF in a slightly distorted octa-hedral geometry. The crystal structure is mainly stabi...

Natural origin, biocompatibility, low production cost and particularly ability of controlled release of the alginate gel are among the parameters which allow their utilization in pharmaceutical and food applications. For these purposes stability of gel, swelling and shrinkage due to the surrounding conditions like pH, temperature, ionic strength or interaction with molecules such as enzyme or s...

Ab initio calculations using DFT were performed to establish a stable crystal structure of Mn(BH4)2. The crystal structure of Mn(BH4)2 is found to be orthorhombic with space group Fddd (No. 70). The electronic density of states shows that manganese borohydride is of metallic nature without a band gap. Our calculations showed that the interaction between Mn atoms and BH4 complexes has an ionic c...

In the title salt, C6H9N2(+)·C2F3O2(-), the F atoms of the anion are disordered over two sets of sites, with refined occupancies in a ratio of 0.505 (17):0.495 (17). In the crystal, cations and anions are linked via N-H⋯O hydrogen bonds, forming R2(2)(8) ring motifs. The ionic units are linked into a two-dimensional network parallel to (100) by N-H⋯O and weak C-H⋯O hydrogen bonds. The crystal s...

In this study, gene expression programming (GEP), a novel genetic algorithm, is used to developquantitative model as potential screening mechanism for mineral crystal lattice energy for the firsttime. Eight descriptors, including ionic radius, charges, effective nuclear charges and principalquantum number, are selected to establish this model. A nonlinear quantitative structure-...

Information on the energy of 5d levels of Ce ions coordinated by CO3 22 , SO4 22 , PO4 32 , BO3 32 , and SiO4 42 ionic complexes or by neutral water molecules in oxide compounds will be presented and systematically analyzed. The average energy of the 5d configuration of excited Ce is shifted towards lower energy relative to the free ion value. This centroid shift depends on the binding strength...

The title compound, [Ir(η(5)-C5Me5)Cl(C18H14ClN3)]B(C6H5)4, is chiral at the metal center and crystallizes as a racemate. In the cation, the hydrazinyl-idene-pyridine ligand is N,N-coordinated through the N-pyridyl and N-hydrazinyl-idene groups forming a five-membered metallacycle. An intra-molecular C-H⋯Cl hydrogen bond is observed. In the crystal, centrosymmetrically-related cations are conne...

Electrides are a unique class of ionic solids in which the anions are stoichiometrically replaced by electrons localised within the crystal voids. There are only nine electrides with known crystal structures and their study represents a challenge for theory. A systematic investigation of their electronic structure is conducted using semilocal density-functional theory (DFT) in this article. The...

In the cation of the title compound, C(18)H(19)N(2)O(+)·PF(6) (-), the morpholine ring adopts the usual chair conformation and the dihedral angle between the benzene rings is 67.55 (11)°. The F atoms of the anion are disordered over two orientations with a refined occupancy ratio of 0.65 (2):0.35 (2). In the crystal, inter-molecular N-H⋯N hydrogen bonds link the cations into chains parallel to ...

Dielectric crystals doped with Ce3+ , Eu2 +, Sm2 +, and Yb2 + display broadband 5d-to-4f emission, and are candidate solid-state tunable laser materials. The absorption and emission wavelengths, however, are very host-sensitive, and a better understanding of 5d crystal field interactions is needed in order to design high performance materials. The adequacy of a purely ionic model of the crystal...