Crystallography Under High Pressures
This chapter highlights the area of crystallography of molecular systems under high-pressure conditions. It is an area of crystallography that has seen a rapid expansion over the last two decades. Advances in technology and data processing have facilitate
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Crystallography Under High Pressures Stephen A. Moggach
and Iain D. H. Oswald
Contents 1 Introduction 2 High-Pressure Methodologies 2.1 Standard Methods 2.2 Loading Methods 2.3 Developments 3 Organic Materials Under Pressure 3.1 Alcohols 3.2 Halogenated Compounds 3.3 Amino Acids 3.4 Pharmaceutically Relevant Materials 4 The Effect of Pressure on Metal-Containing Complexes and Framework Materials 4.1 Introduction 4.2 Intramolecular Conformational Changes and Compressibility of M-M and M-L Bonds 4.3 Pressure-Induced Bond Formation and Breaking 4.4 Functional Materials at Pressure 4.5 Metal Organic Frameworks and Coordination Polymers 5 Concluding Remarks References
Abstract This chapter highlights the area of crystallography of molecular systems under high-pressure conditions. It is an area of crystallography that has seen a rapid expansion over the last two decades. Advances in technology and data processing have facilitated the discovery of new materials, polymorphs and chemistries under
S. A. Moggach School of Molecular Sciences, The University of Western Australia (M310), Perth, WA, Australia e-mail: [email protected] I. D. H. Oswald (*) Strathclyde Institute of Pharmacy and Biomedical Sciences, University of Strathclyde, Glasgow, UK e-mail: [email protected]
S. A. Moggach and I. D. H. Oswald
extreme conditions. We discuss these advances using examples of organic and metal-organic materials as well as providing guidance to the pitfalls to be avoided conducting these studies. Keywords Amino acids · Coordination polymers · Diamond anvil cell · Highpressure recrystallisation · Large volume press · Metal-organic framework · Molecular magnets · Pharmaceuticals · Pressure · Spin crossover
Abbreviations DAC MOF PTM ZIF
Diamond anvil cell Metal-organic framework Pressure-transmitting medium Zinc imidazole framework
1 Introduction High-pressure science is an exciting area of chemical crystallography that has developed significantly over the past 25 years. The strides that have been made in equipment and in data processing have permitted high-pressure crystallography to become an almost routine technique for the twenty-first century. The ability to probe materials under conditions four orders of magnitude more extreme than is practicably achievable by temperature has enabled the characterisation of many novel highpressure polymorphs of materials that have shown little or no propensity for polymorphism at ambient pressure [1, 2]. This fact has promoted the use of pressure in the consciousness of scientists in many areas from pharmaceuticals to metal-organic framework materials. A key driver for many scientists is to connect the structure to the function of materials and in particular how the materials respond under their working environments. High-pressure crystallography can play a role in these studies by providing atomic level detail of the changes that occur in materials under these extreme conditions. From these studies, improvements in models can be made providing increasingly accurate descript
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