interact with the electron density in the planes of the crystal and the development of
models in order to model this electron density satisfactorily. This chapter traces how
these problems were overcome. In the early days, the structures of even simple
organic molecules would take a Ph.D. student several months or even years to solve
the structure. In time and particularly since the 1950s, the development of more
sophisticated equipment and the massive rise in computing power made it possible to
solve the three-dimensional structure of an organic molecule within a few minutes
with the latest detectors on a laboratory instrument. This successful trajectory has
resulted in the ability to study evermore complex molecules and use smaller and
smaller crystals. The structures of over a million organic and organometallic compounds are now archived in the most commonly used database and this wealth of
information creates a new set of problems for future generations of scientists.
Recent Developments in Refinement and Analysis of X-Ray Crystal Structures has
been assembled by Richard Cooper. This chapter discusses the development and
testing of structural models which accurately represent disordered crystal structures
and guest molecules. The interpretation and control of structural geometry and
displacement parameters are also discussed. For routine structure determinations,
the independent atom model (IAM) is sufficient to explain X-ray scattering with
enough accuracy that atom positions and displacements can be confidently determined. This structure analysis paradigm has not changed significantly since the early
days of crystallography, nor have the underlying mathematical procedures. Nevertheless, increased computing power and optimised algorithms for linear algebra and
Fourier transforms have increased the practical limits of the complexity that can be
handled within a reasonable timescale.
The chapter Leading Edge Chemical Crystallography Service Provision and Its
Impact on Crystallographic Data Science in the Twenty-First Century is discussed
by Simon Coles, David Allan, Christine Beavers, Simon Teat, Stephen Holgate and
Clare Tovee. The authors are responsible for national crystallographic services and
cyclotron facilities in the UK and the USA. National facilities provide state-of-theart crystallographic instrumentation and processes and tend to act as an indicator for
the direction of travel for the community. This chapter discusses the future development of national facilities including those using synchrotron radiation sources and
also addresses the challenges of harnessing the development of the resulting large
databases so that they are able to drive new science in areas such as crystal
engineering. The chapter provides insight into how specific aspects of crystallography are currently developing and shows how they can increasingly interact or
integrate with other areas. This increased inter-operation will provide a much richer
methodology and enable crystallography to be a key component in a broad range of
research long into the future. The main message of this review is that chemical
crystallography has the potential to do much more. Taking a more data-integrated, or
even data-centric, approach it can be a leader in chemical and materials science
research in the longer term. The discipline does, nevertheless, need to embrace
different mindsets and give appropriate training for working in the changing
vi
Preface
models in order to model this electron density satisfactorily. This chapter traces how
these problems were overcome. In the early days, the structures of even simple
organic molecules would take a Ph.D. student several months or even years to solve
the structure. In time and particularly since the 1950s, the development of more
sophisticated equipment and the massive rise in computing power made it possible to
solve the three-dimensional structure of an organic molecule within a few minutes
with the latest detectors on a laboratory instrument. This successful trajectory has
resulted in the ability to study evermore complex molecules and use smaller and
smaller crystals. The structures of over a million organic and organometallic compounds are now archived in the most commonly used database and this wealth of
information creates a new set of problems for future generations of scientists.
Recent Developments in Refinement and Analysis of X-Ray Crystal Structures has
been assembled by Richard Cooper. This chapter discusses the development and
testing of structural models which accurately represent disordered crystal structures
and guest molecules. The interpretation and control of structural geometry and
displacement parameters are also discussed. For routine structure determinations,
the independent atom model (IAM) is sufficient to explain X-ray scattering with
enough accuracy that atom positions and displacements can be confidently determined. This structure analysis paradigm has not changed significantly since the early
days of crystallography, nor have the underlying mathematical procedures. Nevertheless, increased computing power and optimised algorithms for linear algebra and
Fourier transforms have increased the practical limits of the complexity that can be
handled within a reasonable timescale.
The chapter Leading Edge Chemical Crystallography Service Provision and Its
Impact on Crystallographic Data Science in the Twenty-First Century is discussed
by Simon Coles, David Allan, Christine Beavers, Simon Teat, Stephen Holgate and
Clare Tovee. The authors are responsible for national crystallographic services and
cyclotron facilities in the UK and the USA. National facilities provide state-of-theart crystallographic instrumentation and processes and tend to act as an indicator for
the direction of travel for the community. This chapter discusses the future development of national facilities including those using synchrotron radiation sources and
also addresses the challenges of harnessing the development of the resulting large
databases so that they are able to drive new science in areas such as crystal
engineering. The chapter provides insight into how specific aspects of crystallography are currently developing and shows how they can increasingly interact or
integrate with other areas. This increased inter-operation will provide a much richer
methodology and enable crystallography to be a key component in a broad range of
research long into the future. The main message of this review is that chemical
crystallography has the potential to do much more. Taking a more data-integrated, or
even data-centric, approach it can be a leader in chemical and materials science
research in the longer term. The discipline does, nevertheless, need to embrace
different mindsets and give appropriate training for working in the changing
vi
Preface