SHELXT: Integrated space-group and crystal-structure determination

Although crystal structure determination by means of X-ray diffraction has had a huge scientific impact over the last 100 years, it still requires the solution of the crystallographic phase problem. This problem arises because although the intensities of the diffracted X-rays can be measured, direct measurement of their relative phases is still only rarely practicable. Small-molecule crystal structures are usually solved by the use of probability relationships involving the phases of the stronge...