The Rigaku Synergy Single Crystal X-ray diffractometer enables the determination of the structure at the atomic level (i.e. the atom connectivity) of molecules and materials. Through the use of an orientated single crystal specimen exposed to an X-ray beam, individual X-ray diffraction intensities can be measured and subsequently 3-D electron density maps can be calculated after an initial structure solution. The electron density maps are then modelled as an array of atoms which is mathematically (Least Squares) refined by comparison of the calculated and observed diffraction patterns. The outcomes are the 3-D arrangement of atoms in space which provides: a) Identification of chemical species. b) Determination of key indicators of molecular or material properties, e.g. bond distances, intra- and inter-molecular interactions, framework dimensionality (1-D, 2-D, 3-D), accessible void spaces, etc. c) Atomic coordinate information for theoretical modelling.
