The use of cell and symmetry information for single‐crystal orientation on diffractometers

The diffraction aspect and rough cell parameters of a crystal to be studied are usually known before mounting the crystal on a diffractometer. Such data are used for orientation purposes in the method described. An ordered list of indexed 2 θ values is calculated from which an optimum 2 θ for a peak search is derived. The peaks found are centered, their possible unique indices are derived by comparison of the observed 2 θ values with the calculated values. Two intense reflections with few indexing ambiguities are selected to define the crystal orientation. Their possible pairs of indices are found by considering combinations of indices related to the unique indices by the Laue‐group symmetry and for which the calculated angle between the reciprocal vectors is comparable with the observed angle. Only the non‐equivalent orientations defined by these initial pairs will be accepted. An initial pair will be rejected if the indices of both reflections can be transformed into those of a previously accepted pair by a single Laue‐group symmetry operator of the first kind. The correct setting is usually obvious from a very short list of possible orientations and is retained. This simple approach has been programmed and treats all symmetries without branching of the logic. Rhombohedral crystals can be referred to hR or rP cells. The possible non‐equivalent settings due to metric ambiguities, to pseudo‐symmetry or to symmetry are exhaustively listed, but no symmetry‐related setting is indicated. This scheme has automatically oriented more than 40 crystals from the seven crystal systems in 20–50 min each. The wavelength, the cell parameters and the short symbol of a valid space group in the correct diffraction aspect are the only input.