摘要
The crystal of qudra-aquabis(isonicotinato-N)copper(Ⅱ),Cu[(NC5H4COO)]2 . 4H2O was synthesized via hydrothermal method. Single crystal X-ray analysis at 100K (Siemens SmartCCD) and 25K (Nonius KappaCCD) are performed. The results reveal that the Cu atom is octahedrally coordinated by two Nitrogen atoms of pyridine rings in the axial positions and the four Oxygen atoms of the four water molecules in an equatorial orientation. The octahedral Cu(lI) center shows a large Jahn-Teller distortion with the distances of the Cu-N 2.0253(6)A, Cu-O(3)2.0124(6)~, Cu-O(4) 2.4304(7)A. By means of the hydrogen bonding connections, this compound is formed a 3D framework. In addition, the thermal displacement of each atom at 25K is about three-times smaller than that at 100K. Electron density distribution of this compound at 25K and 100K is also analyzed and compared in terms of multipole model. All topological properties based on X-ray diffraction result and theoretical calculation including the bond critical points (BCP), Laplacian of the electron density and electron density at the BCP will be presented. ……
