Refinement of suolunite structure

Structure Refinement of BaIrIn2

BaIrIn2 was synthesized from the elements in a sealed tantalum tube in an induction furnace. The indide was investigated by powder and single crystal X-ray data: Cmcm, a = 443.3(1), b = 1151.3(2), c = 806.0(1) pm, wR2 = 0.0471, 352 F2 values, and 16 variable parameters. The iridium and indium atoms build up two-dimensional [IrIn2]2− polyanions (279 – 281 pm Ir–In and 310 — 314 pm In–In) which a...

Structure Refinement of AuSn2

Well-shaped single crystals of binary AuSn2 were obtained as a side product during the synthesis of LiAu3Sn4. The structure of AuSn2 has been studied by X-ray diffractometer data: Pbca, Z = 8, a = 689.8(1), b = 701.1(1), c = 1177.3(2) pm, wR2 = 0.0533, 1234 F2 values, and 29 variables. The gold atoms show a distorted octahedral coordination by tin at Au–Sn distances ranging from 272 to 283 pm. ...

High-resolution Structure Refinement

The ‘small-molecule’ program SHELXL is finding increased application in refinement of macromolecules against high resolution data. SHELXL is slow (compared with other macromolecular programs) but very general. Even with data to atomic resolution, restraints are still required for anisotropic refinement and handling disorder. Full-matrix refinement is useful in the initial rigid group refinement...

Interactive Refinement of Runtime Structure

We propose the front-end editor which allows developers to refine an initial object graph into a hierarchical object graph that matches their mental model of the runtime structure. The developer can expand or collapse selected hierarchies to control the level of visual detail. Such views of the runtime structure can be useful for code modification tasks.

Crystal structure refinement of matlockite