SHELXT– Integrated space‐group and crystal‐structure determination

• Published in: Acta crystallographica. Section A, Foundations and advances Vol. 71; no. 1; pp. 3 - 8
• Main Author: Sheldrick, George M.
• Format: Journal Article
• Language: English
• Published: 5 Abbey Square, Chester, Cheshire CH1 2HU, England International Union of Crystallography 01.01.2015
• Subjects: ALGORITHMS; ATOMS; COMPUTER CODES; Computer programs; CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; CRYSTAL STRUCTURE; DENSITY; direct methods; dual‐space recycling; ELECTRON DENSITY; element assignment; Inversions; MOLECULES; MONOCRYSTALS; ORIGIN; Patterson superposition; Phase shift; RECYCLING; REFLECTION; Research Papers; RESOLUTION; Searching; SPACE GROUPS; space‐group determination; SYMMETRY; Unit cell; dual-space recycling; direct methods; Patterson superposition; space-group determination; element assignment

The new computer program SHELXT employs a novel dual‐space algorithm to solve the phase problem for single‐crystal reflection data expanded to the space group P1. Missing data are taken into account and the resolution extended if necessary. All space groups in the specified Laue group are tested to...