1.2 The State of the Art
This article is primarily concerned with the rapid pace of developments relating to
the capability of service chemical crystallography and its outputs in the last 10 years.
At first thought there are, therefore, two perspectives to consider – those of equipment and data. However, there is more involved than merely considering hardware/
software technology and the volume of data produced.
Firstly, one must consider holistically the whole facility and the processes that
occur within it. Herein we use the examples of a home-based national facility and the
centralised synchrotron facility to illustrate the current state of the art and thereby
indicate the future direction for conventional facilities. This is because the purpose of
these laboratories is to undertake work that cannot be performed in a conventional
facility, and they thereby experience the toughest challenges, which have to be
addressed with the development of new technologies and procedures.
Secondly, it is of upmost importance to be aware that the data collections we have
now accumulated are so authoritative and comprehensive that they in fact provide a
driver for the structural science that is undertaken. Whole sub-disciplines are now
predicated on the knowledge we have gleaned, e.g. on geometry and intermolecular
interactions, from data mining these collections. Therefore, it is not uncommon for,
e.g. metal-organic framework (MOF) design or crystal engineering groups to operate
their own facilities or to dominate and drive local service chemical crystallography
facilities.
1.2.1 The Home Laboratory Instrumentation
Recently, the nature and complexity of the products of synthesis in chemistry has
increased significantly, while service crystallographers supporting this work are
generally doing so with a mature technology developed in the 1990s. Furthermore,
there have been numerous developments in the scientific applications of the technique, for example, dynamic crystallography [16], that pose significant challenges
for this technology. This resulted in a demand for more advanced instrumentation
and methods, which has been well met and accordingly drove the capabilities of the
technique forward.
X-Ray Sources
It is now possible to generate relatively high flux X-rays in the home laboratory
compared to the traditional sealed tube approach. Traditionally a graphite monochromator would have been used to select the appropriate wavelength radiation from
a water-cooled X-ray tube system. However, X-ray focusing optics were developed
for chemical crystallography [17] in the early part of this century. This step change
was driven by the specific need for high-intensity molybdenum radiation and was
Leading Edge Chemical Crystallography Service Provision and Its Impact on. . .
73
This article is primarily concerned with the rapid pace of developments relating to
the capability of service chemical crystallography and its outputs in the last 10 years.
At first thought there are, therefore, two perspectives to consider – those of equipment and data. However, there is more involved than merely considering hardware/
software technology and the volume of data produced.
Firstly, one must consider holistically the whole facility and the processes that
occur within it. Herein we use the examples of a home-based national facility and the
centralised synchrotron facility to illustrate the current state of the art and thereby
indicate the future direction for conventional facilities. This is because the purpose of
these laboratories is to undertake work that cannot be performed in a conventional
facility, and they thereby experience the toughest challenges, which have to be
addressed with the development of new technologies and procedures.
Secondly, it is of upmost importance to be aware that the data collections we have
now accumulated are so authoritative and comprehensive that they in fact provide a
driver for the structural science that is undertaken. Whole sub-disciplines are now
predicated on the knowledge we have gleaned, e.g. on geometry and intermolecular
interactions, from data mining these collections. Therefore, it is not uncommon for,
e.g. metal-organic framework (MOF) design or crystal engineering groups to operate
their own facilities or to dominate and drive local service chemical crystallography
facilities.
1.2.1 The Home Laboratory Instrumentation
Recently, the nature and complexity of the products of synthesis in chemistry has
increased significantly, while service crystallographers supporting this work are
generally doing so with a mature technology developed in the 1990s. Furthermore,
there have been numerous developments in the scientific applications of the technique, for example, dynamic crystallography [16], that pose significant challenges
for this technology. This resulted in a demand for more advanced instrumentation
and methods, which has been well met and accordingly drove the capabilities of the
technique forward.
X-Ray Sources
It is now possible to generate relatively high flux X-rays in the home laboratory
compared to the traditional sealed tube approach. Traditionally a graphite monochromator would have been used to select the appropriate wavelength radiation from
a water-cooled X-ray tube system. However, X-ray focusing optics were developed
for chemical crystallography [17] in the early part of this century. This step change
was driven by the specific need for high-intensity molybdenum radiation and was
Leading Edge Chemical Crystallography Service Provision and Its Impact on. . .
73