X-ray crystallography began in New Zealand in 1948, when F J Llewellyn (later Sir John) took up the chair of chemistry at what was then Auckland University College. Llewellyn's principal research interest was in organic nitrogen compounds, stemming from work on explosives during World War II. The foundation research student was Larry Calvert, (subsequently at National Research Council, Ottawa). His first task was to resurrect an abandoned dental X-ray unit and adapt it to single crystal work. The total other equipment of the laboratory comprised two Unicam single crystal rotation cameras. In 1949 the group was joined by Hugh Maslen and David Hall (both of whom remained at
Auckland), and the equipment was gloriously augmented by a Solus-Schall dual unit generator and a Unicam Weissenberg camera. Computing equipment comprised a Robertson strip-and-mask set, (a variation on Beevers-Lipson strips) and an analogue machine devised by Llewellyn for evaluation of sine-cosine products. Llewellyn remained until 1956, and his students included June Sutor (University College, London), Graeme Claridge (Soil Bureau, Wellington), Bryan Craven (University of Pittsburgh), Peter Williams (DSIR Wellington), and Neil and Joyce Waters (University of Auckland and Massey University). The group was subsequently led by David Hall, then by Neil Waters, and more latterly by Cliff Rickard and George Clark.

In 1969, a Hilger & Watts Y290 diffractometer with PDP8 computer was installed. This was replaced in 1981 by a Nonius CAD4, and was itself replaced by a Siemens SMART system in April 1996. The X-ray laboratory is housed on the fourth floor of the Chemistry Department, with current staff Drs C Rickard, G Clark and L-J Baker as technician.

The group has mainly specialised in structural studies of inorganic and coordination compounds but also has an interest in organic natural products. Recently G Clark has undertaken a number of studies of oligonucleotides which will be an ongoing project.