Experimental charge density in polythionate anions: II. X-ray study of the electron density distribution in potassium tetrathionate, K2S4O6
Abstract
The room temperature electron density distribution in potassium tetrathionate, K2S4O6, was investigated using accurate single-crystal-X-ray diffraction data up to sin ϑ/λ = 0.90 Å−1. The conventional all-data refinement yielded R/Rw values of 0.018/0.017, respectively, for 3316 observed reflections. In order to reduce parameter bias introduced by bonding effects, various refinements with high-order data were also performed. The resulting (X – XHO) dynamic deformation density maps of the two crystallographically independent anion complexes [S4O6]2− agree qualitatively. No significant σ-type single bond peaks are found at the midpoints of the S – S bonds. Instead, extended “lone pair” deformation density maxima are observed close to the S – S bonds, as well as above and below the S – S – S planes, providing evidence for a directional character of the sulfur lone-pair orbitals. The density distributions associated with the terminal SO3 groups are as expected.
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Artikel in diesem Heft
- Structure of 2,10-dibromo-3-chloro-7R,8S-epoxychamigrene
- Structural determination of a lead-lithium monophosphate, LiPbPO4
- Reciprocal lattice scan modes in single crystal diffractometry: a reexamination for cases of mineralogical interest
- Experimental charge density in polythionate anions: II. X-ray study of the electron density distribution in potassium tetrathionate, K2S4O6
- An uncommon Cu[2+4]O6 coordination polyhedron in the crystal structure of KCu3(OH)2[(AsO4)H(AsO4)] (with a comparison to related structure types)
- Some aspects of information theory and phase problem: Effect of heavy atoms on information content in P[unk]
- The crystal structure of hexaaquacopper(II) bis(7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylato)cuprate(II)
- Crystal and molecular structure of an isostere of purine ring system: 7-benzylamino-2-methylmercaptothiazolo [5,4-d] pyrimidine
- A novel form of molybdenum (V) phosphate: δ-KMo2P3O13
- Structure cristalline et moléculaire du camphosulfonate de l'α-(tétrahydro-4,5,6,7 thiéno (3,2-c) pyridyl-5) (chloro-2 phényl)-acétate de méthyle, C26H32NO6S2Cl. Configuration absolue
- Verfeinerung der Kristallstruktur von Holmquistit vom Brandrücken/Weinebene, Koralpe, Österreich
- Structural relationships of zeolite frameworks: “5-ring zeolites”
- Symmetry restrictions on minimal surfaces related by the Bonnet-transformation
- Crystal and molecular structure of N-p-fluorobenzoyl-l-valine
- Thermal decay of laser-induced long living metastable electronic states in Na2[Fe(CN)5NO] · 2H2O single crystals
- Crystal structures of three substituted ammonium hexachlororhenates(IV)
