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Neutron Laue measurements to determine a hydrogen bond network

AutorCañadillas-Delgado, Laura; Fabelo, Óscar; Lago, Ana Belén; Pasán, Jorge; Ruiz-Pérez, Catalina
Fecha de publicación2012
CitaciónMISSCA 2013
ResumenThe study of water motives embedded in Metal Organic Frameworks has attracted considerable interest from both theoretical and experimental viewpoints. From here our interest in the [Cu(bipy)3]Cl2.5.5H2O complex which presents a huge water network. A similar situation was found in the previous reported [Ni(bipy)3]C12.5.5H2O complex. A crystallographic study carried out in a single crystal using XR diffraction, at lOOK indicates that the crystal structure of this complex consists of [Cu(bipy)3]2+ cationic units, uncoordinated chloride anions and crystallization water molecules which are linked through ionic and hydrogen-bonding interactions. There are seven positions for non-coordinated molecules in the asymmetric unit which are partially occupied by 5.5 water molecules. It is assumed that one C1- anion is distributed over the same positions as no other electronic density peak corresponding to this anion was found. The well characterized synthesis procedure allows us to obtain single crystals of [Cu(bipy)3]Cl2.5.5H32O with an appropriate size to perform measurements in the Laue diffractometer VIVALDI at ILL. Neutron diffraction techniques have been used as a complement to the previous X-ray diffraction measurements. The crystal structure has been refined thanks to a high number of reflections obtained in the Laue measurements, due to the white beam, together with a collecting protocol which avoid the loss of solvent. The measurement was made at low temperatures in order to reduce the thermal effect as well as the fast crystal degradation. From this measurement we are able to distinguish the position of chloride ions within the water/chloride layer, as well as locate from Fourier differences the H-atoms, including those of the crystallization water molecules.
DescripciónResumen del póster presentado al "Meeting of the Italian, Spanish and Swiss Crystallographic Associations" celebrado en Como (Italia) del 9 al 12 de septiembre de 2013.
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