Data for 5-amino-2-methylpyridinium hydrogen fumarate : an XRD and NMR crystallography analysis

A base-acid-base-acid ring is formed through pyridinium-carboxylate and amine-carboxylate hydrogen bonds that hold together chains formed from hydrogen-bonded hydrogen fumarate ions. 1H and 13C chemical shifts as well as 14N shifts that additionally depend on the quadrupolar interaction are determined by experimental magic-angle spinning (MAS) solid-state nuclear magnetic resonance (NMR) and gauge-including projector augmented wave (GIPAW) calculation.

Two-dimensional homonuclear 1H-1H double-quantum (DQ) MAS and heteronuclear 1H-13C and 14N-1H spectra are presented. Only small differences of up to 0.1 ppm and 0.6 ppm for 1H and 13C are observed between GIPAW calculations starting with the two structures solved at 150 and 300 K (after geometry optimisation of atomic positions, but not unit cell parameters). A comparison of GIPAW calculated 1H chemical shifts for isolated molecules and the full crystal structures is indicative of hydrogen bonding strength.<br><br>Data record consists of a zip archive divided into sub-folders named and organised according to the nature of the calculation or experiments.