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 Diamond anvil cell
MOF Metal-organic framework
PTM Pressure-transmitting medium
ZIF
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 descriptions of the processes involved. This
has been proven to be the case for the metal-organic framework material, ZIF-8,
where the conformational changes that occur at 1.5 GPa can be used to explain the
behaviour of this material at high gas loadings [3]. Another area in which pressure
can aid modelling is in the area of energetic materials. During operation these
materials can experience high pressures as shockwaves pass through the materials
prior to deflagration [4, 5]. Their characterisation, at the atomic level, can provide
experimental evidence of changes, including polymorphic transitions that can be
incorporated into models of deflagration, improving their accuracy. High pressure is
also being used as a form of polymorph screening of pharmaceutical materials
[6, 7]. Polymorph screening is a major part of the development of pharmaceutical
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S. A. Moggach and I. D. H. Oswald
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 Diamond anvil cell
MOF Metal-organic framework
PTM Pressure-transmitting medium
ZIF
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 descriptions of the processes involved. This
has been proven to be the case for the metal-organic framework material, ZIF-8,
where the conformational changes that occur at 1.5 GPa can be used to explain the
behaviour of this material at high gas loadings [3]. Another area in which pressure
can aid modelling is in the area of energetic materials. During operation these
materials can experience high pressures as shockwaves pass through the materials
prior to deflagration [4, 5]. Their characterisation, at the atomic level, can provide
experimental evidence of changes, including polymorphic transitions that can be
incorporated into models of deflagration, improving their accuracy. High pressure is
also being used as a form of polymorph screening of pharmaceutical materials
[6, 7]. Polymorph screening is a major part of the development of pharmaceutical
142
S. A. Moggach and I. D. H. Oswald