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Instruments / Technical Area	Publication Details	Published
I19-Small Molecule Single Crystal Diffraction	Hidden negative linear compressibility in lithium l-tartrate Hamish H.-M. Yeung , Rebecca Kilmurray , Claire Hobday , Scott C. Mckellar , Anthony K. Cheetham , David R. Allan , Stephen A. Moggach Physical Chemistry Chemical Physics DOI: 10.1039/C6CP08690J Diamond Proposal Number(s): [9700] Show Abstract ▼ Abstract: By decoupling the mechanical behaviour of building units for the first time in a wine-rack framework containing two different strut types, we show that lithium l-tartrate exhibits NLC with a maximum value, Kmax = -21 TPa-1, and an overall NLC capacity, ΧNLC = 5.1 %, that are comparable to the most exceptional materials to date. Furthermore, the contributions from molecular strut compression and angle opening interplay to give rise to so-called “hidden” negative linear compressibility, in which NLC is absent at ambient pressure, switched on at 2 GPa and sustained up to the limit of our experiment, 5.5 GPa. Analysis of the changes in crystal structure using variable-pressure synchrotron X-ray diffraction reveals new chemical and geometrical design rules to assist the discovery of other materials with exciting hidden anomalous mechanical properties.	Jan 2017
I19-Small Molecule Single Crystal Diffraction	A high-pressure crystallographic and magnetic study of Na Gavin A. Craig , Christopher Woodall , Scott Mckellar , Mike Probert , Konstantin Kamenev , Stephen Moggach , Euan K. Brechin , Simon Parsons , Mark Murrie Dalton Transactions DOI: 10.1039/C5DT03320A Diamond Proposal Number(s): [10392] Open Access Show Abstract ▼ Abstract: The crystal structure and magnetic properties of the compound Na5[Mn(L-tart)2]·12H2O (1, L-tart = L-tartrate) have been investigated over the pressure range 0.34–3.49 GPa. The bulk modulus of 1 has been determined as 23.9(6) GPa, with a compression of the coordination spheres around the Na+ ions observed. 1 is therefore relatively incompressible, helping it to retain its magnetic anisotropy under pressure.	Sep 2015
I19-Small Molecule Single Crystal Diffraction	In-situ Gas Adsorption SC-XRD Study: Understanding Gas Uptake in a Sc-based MOF Jorge Sotelo , Scott Mckellar , Stephen Moggach , Anna Warren , Mark Warren , Paul Wright Open Access Show Abstract ▼ Abstract: In recent years the development of new methods of storing, trapping or separating light gases, such as CO2, CH4 and CO has become of utmost importance from an environmental and energetic point of view. Porous materials such as zeolites and porous organic polymers have long been considered good candidates for this purpose. More recently, the ample spectrum of existing metal organic frameworks (MOFs) together with their functional and mechanical properties have attracted even further interest. The porous channels found in these materials are ideal for the uptake of guests of different shapes and sizes, and with careful design they can show high selectivity. Adsorption properties of MOFs have been thoroughly studied, however obtaining in depth structural insight into the adsorption/desorption mechanism of these materials is challenging. For example, out of the hundreds of MOF structures published to date, there are less than 20 entries currently in the CSD in which the CO2 molecule can be located. Here we present our novel findings using the high-pressure gas cell at the Diamond Light Source on beamline I19, where we have studied the inclusion of CO2, CH4 and CO on the microporous scandium framework, Sc2BDC3 (BDC = benzene-1,4-dicarboxylate) and its amino-functionalised derivative, Sc2(BDC-NH2)3. Here, the different adsorption sites for CO2, CH4 and CO in both frameworks have been determined as a function of increasing gas pressure. These structures, coupled with Density Functional Theory calculations, have helped to elucidate the host-guest interactions governing the different levels of selectivity shown by both Sc2BDC3 and Sc2(BDC-NH2)3. Additionally, gas mixtures have also been studied; in particular CO2/CH4 mixtures of different compositions, explaining the selectivity of the frameworks for CO2 over other gases and showing the great potential of in situ structural experiments for investigation of the potential applications of MOFs.	Aug 2014
I19-Small Molecule Single Crystal Diffraction	In-situ Gas Adsorption Studies at Modest and Extreme Pressures within Metal Organic Frameworks Stephen Moggach , Alex Greenaway , Claire Hobday , Scott Mckellar , John Mowat , Jorge Sotelo , Anna Warren , Mark Warren , Paul Wright Null Inorganic Seminar Show Abstract ▼ Abstract: In recent years the development of new methods of storing, trapping or separating light gases, such as CO2, CH4 and CO has become of utmost importance from an environmental and energetic viewpoint. Porous materials such as zeolites and porous organic polymers have long been considered good candidates for this purpose. More recently, metal organic frameworks (MOFs) have attracted further interest with many aspects of their functional and mechanical properties investigated. The porous channels found in MOFs are ideal for the uptake of guests of different shapes and sizes, and with careful design they can show high selectivity for particular species from a mixture.1 Adsorption properties of MOFs have been thoroughly studied,2 however obtaining in depth ‘structural’ insight into the adsorption/desorption mechanism is not so common place. For example, out of ca. forty thousand published framework structures there are less than 60 entries in which CO2 molecules have been experimentally located within the pores.	Aug 2014
I19-Small Molecule Single Crystal Diffraction	The effect of pressure on the post-synthetic modification of a nanoporous metal–organic framework Scott C. Mckellar , Alexander J. Graham , David R. Allan , M. Infas H. Mohideen , Russell E. Morris , Stephen A. Moggach Nanoscale 6, 4163 - 4173 DOI: 10.1039/C3NR04161A Open Access Show Abstract ▼ Abstract: Here we report four post-synthetic modifications, including the first ever example of a high pressure-induced post-synthetic modification, of a porous copper-based metal–organic framework. Ligand exchange with a water ligand at the axial metal site occurs with methanol, acetonitrile, methylamine and ethylamine within a single-crystal and without the need to expose a free metal site prior to modification, resulting in significant changes in the pore size, shape and functionality. Pressure experiments carried out using isopropylalcohol and acetaldehyde, however, results in no ligand exchange. By using these solvents as hydrostatic media for high-pressure single-crystal X-ray diffraction experiments, we have investigated the effect of ligand exchange on the stability and compressibility of the framework and demonstrate that post-synthetic ligand exchange is very sensitive to both the molecular size and functionality of the exchanged ligand. We also demonstrate the ability to force hydrophilic molecules into hydrophobic pores using high pressures which results in a pressure-induced chemical decomposition of the Cu-framework.	Feb 2014

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