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Mining predicted crystal structure landscapes with high throughput crystallisation: old molecules, new insights

DOI: 10.1039/C9SC02832C DOI Help

Authors: Peng Cui (University of Liverpool) , David P. Mcmahon (University of Southampton) , Peter R. Spackman (University of Southampton; University of Liverpool) , Ben M. Alston (University of Liverpool) , Marc A. Little (University of Liverpool) , Graeme M. Day (University of Southampton) , Andrew I. Cooper (University of Liverpool)
Co-authored by industrial partner: No

Type: Journal Paper
Journal: Chemical Science , VOL 95

State: Published (Approved)
Published: September 2019
Diamond Proposal Number(s): 15777 , 17193

Open Access Open Access

Abstract: Organic molecules tend to close pack to form dense structures when they are crystallised from organic solvents. Porous molecular crystals defy this rule: they contain open space, which is typically stabilised by inclusion of solvent in the interconnected pores during crystallisation. The design and discovery of such structures is often challenging and time consuming, in part because it is difficult to predict solvent effects on crystal form stability. Here, we combine crystal structure prediction (CSP) with a robotic crystallisation screen to accelerate the discovery of stable hydrogen-bonded frameworks. We exemplify this strategy by finding new phases of two well-studied molecules in a computationally targeted way. Specifically, we find a new ‘hidden’ porous polymorph of trimesic acid, δ-TMA, that has a guest-free hexagonal pore structure, as well as three new solvent-stabilized diamondoid frameworks of adamantane-1,3,5,7-tetracarboxylic acid (ADTA). Beyond porous solids, this hybrid computational–experimental approach could be applied to a wide range of materials problems, such as organic electronics and drug formulation.

Subject Areas: Chemistry

Instruments: I11-High Resolution Powder Diffraction , I19-Small Molecule Single Crystal Diffraction