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Ab initio powder X-ray diffraction structural analysis of bispidine based 1D coordination polymers: insights into their guest responsive behaviour.

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The first ab initio synchrotron powder X-ray diffraction (XRD) data structure solution, employing real-space global optimization strategies followed by Rietveld refinement, was obtained for a bispidine based one-dimensional ribbon-like coordination… Click to show full abstract

The first ab initio synchrotron powder X-ray diffraction (XRD) data structure solution, employing real-space global optimization strategies followed by Rietveld refinement, was obtained for a bispidine based one-dimensional ribbon-like coordination polymer (CP) 1. The structure solution of 1, a non-dynamic phase containing no solvent molecules, is crucial to obtain a more comprehensive view of the dynamic behaviour of a new family of 1D CPs, in terms of solvent adsorption and exchange processes by direct comparison among the structures, solvent-ribbon and inter-ribbon interactions of the CP materials. This work also reports novel bisolvated phases, 1·TCM·oNT, 1·TCM·pCT and 1·TCM·NB, in the form of single crystals and microcrystalline powders and shows that 1 can be thermally activated to regain dynamic selective adsorption features.

Keywords: powder ray; bispidine based; ray diffraction

Journal Title: Dalton transactions
Year Published: 2019

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