Experimental determination of spin-dependent electron density by joint refinement of X-ray and polarized neutron diffraction data

An algorithm for joint multipolar charge and spin refinement against X-ray and polarized neutron diffraction data is described and applied for the first time to molecular magnetic crystals. This algorithm is implemented in the software MOLLYNX.

A critical analysis of dipole-moment calculations as obtained from experimental and theoretical structure factors

Three charge-density models were tested against theoretical and experimental X-ray diffraction data and the resulting molecular dipole moments are compared.