Powder diffraction and solid state DFT study of the trans-bis(5-methylsalicylato)-bis(N,N-diethylnicotinamide)-diaquacopper(II) complex structure
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Vladimir Jorik
Abstract
The title compound, [Cu(5-Mesal)2(denia)2 (H2O)2] (5-Mesal = 5-methylsalicylato, denia = N,N-diethylnicotinamide) crystallizes in the triclinic unit cell. Crystal structure was solved from the laboratory powder diffraction data. Each copper(II) atom is situated on an inversion centre and is coordinated by two O atoms from two 5-Mesal ligands [Cu—O 2.00(3) Å], two N atoms from two denia ligands [Cu—N 2.05(2) Å], and two water molecules [Cu—Ow 2.80(3) Å] in a highly distorted octahedral geometry. In the crystal structure, intermolecular O—H … O hydrogen bonds link the molecules into chains extended in direction [1 –1 0]. The optimization in solid state with DFT/plane-waves approach revealed the large value of Cu—Ow bond length [2.793 Å].
© by Oldenbourg Wissenschaftsverlag, Bratislava, Germany
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- Perfect precise colorings of plane regular tilings
- Crystal structure of whiteite-(CaFeMg) from Crosscut Creek, Canada
- Four distannoxane derivatives containing the bidentate 2-amidoethyl ligand
- Temperature dependent lattice distortion and high temperature phase transition of pseudo-cubic bis(tetramethylammonium) hexafluorotitanate (IV), (TMA)2[TiF6]
- Powder diffraction and solid state DFT study of the trans-bis(5-methylsalicylato)-bis(N,N-diethylnicotinamide)-diaquacopper(II) complex structure
Articles in the same Issue
- Kinematic diffraction from a mathematical viewpoint
- Perfect precise colorings of plane regular tilings
- Crystal structure of whiteite-(CaFeMg) from Crosscut Creek, Canada
- Four distannoxane derivatives containing the bidentate 2-amidoethyl ligand
- Temperature dependent lattice distortion and high temperature phase transition of pseudo-cubic bis(tetramethylammonium) hexafluorotitanate (IV), (TMA)2[TiF6]
- Powder diffraction and solid state DFT study of the trans-bis(5-methylsalicylato)-bis(N,N-diethylnicotinamide)-diaquacopper(II) complex structure
