Information card for entry 7018894

Structure parameters

• Common name: [Pt{4'-(Ph)trpy}(NCS)]SbF6
• Chemical name: [Pt{4'-(Ph)trpy}(NCS)]SbF6 (1): this crystal was obtained by allowing acetonitrile to escape from the single crystal of 1.MeCN obtained by exposing the single crystal 1_1st to aectonitrile vapours. As such it is the 2nd crystal strcuture determination of 1 using the original crystal.
• Formula: C22 H15 F6 N4 Pt S Sb
• Calculated formula: C22 H15 F6 N4 Pt S Sb
• SMILES: [Pt]12([n]3ccccc3c3cc(cc([n]13)c1cccc[n]21)c1ccccc1)N=C=S.[Sb](F)(F)(F)(F)([F-])F
• Title of publication: Sorption of small molecule vapours by single crystals of [Pt{4'-(Ph)trpy}(NCS)]SbF(6) where trpy = 2,2':6',2''-terpyridine: a porous material with a structure stabilised by extended π-π interactions.
• Authors of publication: Field, John S.; Munro, Orde Q.; Waldron, Bradley P.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 18
• Pages of publication: 5486 - 5496
• a: 9.6202 ± 0.0003 Å
• b: 25.5918 ± 0.001 Å
• c: 10.3137 ± 0.0004 Å
• α: 90°
• β: 96.467 ± 0.003°
• γ: 90°
• Cell volume: 2523.06 ± 0.16 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1264
• Residual factor for significantly intense reflections: 0.0598
• Weighted residual factors for significantly intense reflections: 0.0942
• Weighted residual factors for all reflections included in the refinement: 0.1025
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No