laboratory conditions, adopting new approaches to “publishing” and introducing
new data science ways of undertaking research.
The chapter by Iain Oswald and Stephen Moggach Reviews the Crystallographic
Analysis of Crystals Under High Pressure Conditions. Recent advances in the field
are discussed with a focus on both organic and inorganic systems. 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 extreme conditions. The occurrence and characterisation of polymorphs are of particular concern for the pharmaceutical industry.
They discuss these advances using examples of organic and metal–organic materials
as well as providing guidance to the pitfalls to be avoided while conducting these
studies.
Jonathan Skeleton, Lauren Hatcher, Mark Warren, Anuradha Pallipurath and
Lucy Saunders’ have contributed the chapter Watching Photochemistry Happen:
Recent Developments in Dynamic Single-Crystal X-Ray Diffraction Studies. Mechanistic information on solid-state photochemical reactions has traditionally come
from spectroscopy and qualitative or quantitative modelling. The crystallographic
contribution was limited to snapshots of endpoints and long-lived intermediates.
Recent advances in X-ray sources and detectors have made it possible to follow
solid-state reactions in situ with dynamic single-crystal X-ray diffraction (SCXRD)
methods, allowing a full set of atomic positions to be determined over the course of
the reaction. These experiments provide valuable structural information that can be
used to interpret spectroscopic measurements and to inform materials design and
optimisation. Paul Raithby has contributed a chapter on Time Resolved SingleCrystal X-Ray Crystallography which traces the development of this technique
from its beginnings more than 30 years ago. The importance of being able to
“watch” chemical processes as they occur rather than just be limited to threedimensional pictures of the reactant and final product is emphasised, and time
resolved crystallography provides the opportunity to bring the dimension of time
into the crystallographic experiment. The technique has evolved in time with
developments in technology: synchrotron radiation, cryoscopic techniques, tuneable
lasers, increased computing power and vastly improved X-ray detectors. The shorter
the lifetime of the species being studied, the more complex is the experiment. The
chapter focusses on the results of solid-state reactions that are activated by light since
this process does not require the addition of a reagent to the crystalline material and
the single-crystalline nature of the solid may be preserved.
The sequel volume Twenty-first Century Challenges in Chemical Crystallography II: Structural Correlations and Data Interpretation covers the way in which the
structural information obtained from chemical crystallography has been utilised and
interpreted. The chapter headings are given below:
1. Mingos: Historical Development of Historical Correlations
2. Grabowsky et al: The Advent of Quantum Crystallography: Form and Structure
Factors from Quantum Mechanics for Advanced Refinement and Wavefunction
Fitting
Preface
vii
new data science ways of undertaking research.
The chapter by Iain Oswald and Stephen Moggach Reviews the Crystallographic
Analysis of Crystals Under High Pressure Conditions. Recent advances in the field
are discussed with a focus on both organic and inorganic systems. 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 extreme conditions. The occurrence and characterisation of polymorphs are of particular concern for the pharmaceutical industry.
They discuss these advances using examples of organic and metal–organic materials
as well as providing guidance to the pitfalls to be avoided while conducting these
studies.
Jonathan Skeleton, Lauren Hatcher, Mark Warren, Anuradha Pallipurath and
Lucy Saunders’ have contributed the chapter Watching Photochemistry Happen:
Recent Developments in Dynamic Single-Crystal X-Ray Diffraction Studies. Mechanistic information on solid-state photochemical reactions has traditionally come
from spectroscopy and qualitative or quantitative modelling. The crystallographic
contribution was limited to snapshots of endpoints and long-lived intermediates.
Recent advances in X-ray sources and detectors have made it possible to follow
solid-state reactions in situ with dynamic single-crystal X-ray diffraction (SCXRD)
methods, allowing a full set of atomic positions to be determined over the course of
the reaction. These experiments provide valuable structural information that can be
used to interpret spectroscopic measurements and to inform materials design and
optimisation. Paul Raithby has contributed a chapter on Time Resolved SingleCrystal X-Ray Crystallography which traces the development of this technique
from its beginnings more than 30 years ago. The importance of being able to
“watch” chemical processes as they occur rather than just be limited to threedimensional pictures of the reactant and final product is emphasised, and time
resolved crystallography provides the opportunity to bring the dimension of time
into the crystallographic experiment. The technique has evolved in time with
developments in technology: synchrotron radiation, cryoscopic techniques, tuneable
lasers, increased computing power and vastly improved X-ray detectors. The shorter
the lifetime of the species being studied, the more complex is the experiment. The
chapter focusses on the results of solid-state reactions that are activated by light since
this process does not require the addition of a reagent to the crystalline material and
the single-crystalline nature of the solid may be preserved.
The sequel volume Twenty-first Century Challenges in Chemical Crystallography II: Structural Correlations and Data Interpretation covers the way in which the
structural information obtained from chemical crystallography has been utilised and
interpreted. The chapter headings are given below:
1. Mingos: Historical Development of Historical Correlations
2. Grabowsky et al: The Advent of Quantum Crystallography: Form and Structure
Factors from Quantum Mechanics for Advanced Refinement and Wavefunction
Fitting
Preface
vii