SOFTWARE : SIR 97

SIR97: A NEW PROGRAM FOR SOLVING AND REFINING CRYSTAL STRUCTURES

Altomare A., Burla M.C., Camalli M., Cascarano G., Giacovazzo C. , Guagliardi A., Moliterni A.G.G., Polidori G., Spagna R.

SIR97, the evolution of SIR92, is an integrated package of computer programs for the solution and refinement of crystal structures using single crystal data. Many features have been added to this new version.

With respect to structure solution:

• increased number of strong reflections to be phased;
• increased number of relationships to treat;
• new algorithms to assign and extend phases for strong reflections;
• increased number of atoms to manage ( up to 500 in asymmetric unit );
• new algorithms in the automatic refinement process and peak search.

With respect to structure refinement:

• least squares (diagonal, full matrix, block);
• automatic treatment of special positions and anisotropic conditions;
• automatic generation of hydrogen positions.

In order to help the user:

• the graphic interface has been completly restyled and powered;
• new useful tools have been added ( contouring, polyhedra, semi-automatic renumbering of atoms, thermal ellipsoids, reconstruction of tetrahedra and six membered rings, etc. );
• C.I.F. file and tables for publication.

SIR97 is also able to manage in an efficient way electron diffraction data. The program has been modified to use electron scattering factors and is able to face also two-dimensional data.

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