SHELXT– Integrated space-group and crystal-structure determination

Abstract

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 find which are consistent with the P1 phases. After applying the resulting origin shifts and space-group symmetry, the solutions are subject to further dual-space recycling followed by a peak search and summation of the electron density around each peak. Elements are assigned to give the best fit to the integrated peak densities and if necessary additional elements are considered. An isotropic refinement is followed for non-centrosymmetric space groups by the calculation of a Flack parameter and, if appropriate, inversion of the structure. The structure is assembled to maximize its connectivity and centred optimally in the unit cell. SHELXT has already solved many thousand structures with a high success rate, and is optimized for multiprocessor computers. It is, however, unsuitable for severely disordered and twinned structures because it is based on the assumption that the structure consists of atoms.

Nickel sulfide thin films and nanocrystals synthesized from nickel xanthate precursors

“…Empirical absorption corrections were applied using SADABS (Bruker (2012) Bruker AXS Inc., Madison, Wisconsin, USA) [63]. The structures were solved with the use of the intrinsic phasing option in SHELXT and refined by the full-matrix least-square procedures in SHELXL [64,65]. The space-group assignments and structural solutions were evaluated using PLATON [66].…”

Luminescence and Single‐Molecule‐Magnet Behaviour in Lanthanide Coordination Complexes Involving Benzothiazole‐Based Tetrathiafulvalene Ligands

“…C 44 Crystallography: The single-crystal X-ray diffraction data of 1-6 were collected with an APEXII Bruker-AXS diffractometer [Mo-K α radiation source, λ = 0.71073 Å, T = 150(2) K] at the Centre de Diffractométrie (CDIFX), Université de Rennes 1, France. The structures were solved by direct methods with the SHELXT program [62] and refined by full-matrix least-squares methods on F 2 with the SHELXL-14/7 program. [63] The crystallographic data are summarized in Table 1.…”

Refinement of iron ore sinter phases: a silico-ferrite of calcium and aluminium (SFCA) and an Al-free SFC, and the effect on phase quantification by X-ray diffraction

“…The structures were subsequently solved by dual-space methods using SHELXT (Sheldrick 2015a) and refined as a two-component crystal by full-matrix least squares using SHELXTL (Sheldrick 2015b) and SHELXL-2014(Sheldrick 2015b. For SFC, a platy single crystal 0.02 x 0.13 x 0.20 mm 3 in size was selected.…”