title: Cytosine-cytosinium dimer behavior in a cocrystal with a decavanadate anion as a function of the temperature.
abstract: We have performed X-ray diffraction measurements on single crystals of Na(3)[V(10)O(28)](C(4)N(3)OH(5))(3)(C(4)N(3)OH(6))(3)·10H(2)O as a function of the temperature. When the sample is cooled, from room temperature to 100 K, we have observed additional peaks well indexed in P1, while the phase at room temperature crystallizes in P1. The molecular structure at 210 K indicates that the center of inversion is located between two cytosinium molecules, formally described with a charge of +0.5. When this crystal is heated to room temperature and the structure in P1 reindexed, some peaks remained unindexed. A protonation-deprotonation process gives rise to additional diffraction peaks at temperatures lower than 210 K. The triply bridged hydrogen bonded cytosine-cytosinum dimer is discussed according to the results of the charge density analysis and topological analysis at 210 K. The structure at 100 K has been completely solved based on a comparative study with other compounds containing cytosine-cytosinium dimer. This description could be considered as a reference for such dimer. It could help for discrimination between cytosine and cytosinium molecules, for any new structure containing a cytosine-cytosinium pair, and for which the quality does not allow a precise determination of the hydrogen localization.
authors.affiliation: Laboratoire Structures, Propriétés et Modélisation des Solides, UMR CNRS 8580, Ecole Centrale Paris, Grande Voie des Vignes, 92295 Châtenay-Malabry, France.
authors.forename: Nada
authors.initials: N
authors.lastname: Bosnjaković-Pavlović
authors.forename: Anne
authors.initials: A
authors.lastname: Spasojević-de Biré
mesh_terms: D000838:Anions / Q000737:chemistry; D003460:Crystallization; D003596:Cytosine / Q000737:chemistry*; D019281:Dimerization; D013696:Temperature; D014961:X-Ray Diffraction
chemical_list: D000838:Anions; D003596:Cytosine