becomes the crucial underpinning of others such as MOF research, magnetism and
supramolecular chemistry. Crystal engineering is now embedded as a mainstream
chemistry topic, as evidenced by the long-term establishment of dedicated mainstream community journals such as the Royal Society of Chemistry’s
CrystEngComm [65] and the American Chemical Society’s Crystal Growth &
Design [66]. Furthermore, there are many more articles in high-impact general
chemistry journals that fundamentally depend on chemical crystallography.
For such studies, it is generally necessary that one has to work with the ‘raw’
products of synthesis, i.e. recrystallisation or alternative methods are not viable, or
study all the variants of a system/family, i.e. it is not possible to pick the best
example. Furthermore, in such fields it is not uncommon to be working with
extremely large and complex systems, often fraught with the difficulties of considerable quantities of solvent of crystallisation. These are just a handful of examples
used to illustrate the point that beyond a decade ago, it would not have been possible
to work with such systems using the crystallographic technology available at
that time.
2.2.2 The Meteoric Rise of the Database
Databases are ubiquitous in crystallography [67]. The Cambridge Structural Database (CSD) has been collected, curated and provided by the Cambridge Crystallographic Data Centre for over 50 years and is the largest collection of single-crystal
diffraction-derived results for chemical crystallography. Other collections exist
which complement and in part overlap with the CSD including the Crystallography
Open Database (COD) [68] and the Inorganic Crystal Structure Database (ICSD)
[69]. Powder diffraction data and incommensurate crystal structures are collected by
the International Centre for Diffraction Data (ICDD) and the Bilbao Incommensurate
Structures Database (B-IncStrDB), respectively. The Protein Data Bank (PDB) for
proteins is similar to the CSD in many ways, and in the early 2000s, it rapidly
became a critical central tool in the field of bioinformatics.
In the beginning, the CSD was created by abstracting crystallographic data from
publications. The establishment of agreements with publishers and the development
of the CIF led to the archival and curation of the underlying datasets, but it was still a
somewhat manual process. Technical developments and the establishment of automated workflows with publishers over the last decade have made deposition and
linking to parent publications more digital/Internet compliant. The last 10 years have
seen a dramatic increase in the number of structures in the CSD with the database
doubling in size from half a million structures in 2009 to one million in 2019.
The role of the database has accordingly increased significantly over the decades.
The derivation of knowledgebases has helped to provide a deep understanding of the
solid state and allowed the generation of a set of principles and guidelines to aid the
crystallographer. More than 10 years ago, these were the preserve of a few interested
researchers. This work started with the derivation of ‘standard values’ for geometry
of bonds and particular functional groups [70, 71] and developed into interaction
Leading Edge Chemical Crystallography Service Provision and Its Impact on. . .
97
supramolecular chemistry. Crystal engineering is now embedded as a mainstream
chemistry topic, as evidenced by the long-term establishment of dedicated mainstream community journals such as the Royal Society of Chemistry’s
CrystEngComm [65] and the American Chemical Society’s Crystal Growth &
Design [66]. Furthermore, there are many more articles in high-impact general
chemistry journals that fundamentally depend on chemical crystallography.
For such studies, it is generally necessary that one has to work with the ‘raw’
products of synthesis, i.e. recrystallisation or alternative methods are not viable, or
study all the variants of a system/family, i.e. it is not possible to pick the best
example. Furthermore, in such fields it is not uncommon to be working with
extremely large and complex systems, often fraught with the difficulties of considerable quantities of solvent of crystallisation. These are just a handful of examples
used to illustrate the point that beyond a decade ago, it would not have been possible
to work with such systems using the crystallographic technology available at
that time.
2.2.2 The Meteoric Rise of the Database
Databases are ubiquitous in crystallography [67]. The Cambridge Structural Database (CSD) has been collected, curated and provided by the Cambridge Crystallographic Data Centre for over 50 years and is the largest collection of single-crystal
diffraction-derived results for chemical crystallography. Other collections exist
which complement and in part overlap with the CSD including the Crystallography
Open Database (COD) [68] and the Inorganic Crystal Structure Database (ICSD)
[69]. Powder diffraction data and incommensurate crystal structures are collected by
the International Centre for Diffraction Data (ICDD) and the Bilbao Incommensurate
Structures Database (B-IncStrDB), respectively. The Protein Data Bank (PDB) for
proteins is similar to the CSD in many ways, and in the early 2000s, it rapidly
became a critical central tool in the field of bioinformatics.
In the beginning, the CSD was created by abstracting crystallographic data from
publications. The establishment of agreements with publishers and the development
of the CIF led to the archival and curation of the underlying datasets, but it was still a
somewhat manual process. Technical developments and the establishment of automated workflows with publishers over the last decade have made deposition and
linking to parent publications more digital/Internet compliant. The last 10 years have
seen a dramatic increase in the number of structures in the CSD with the database
doubling in size from half a million structures in 2009 to one million in 2019.
The role of the database has accordingly increased significantly over the decades.
The derivation of knowledgebases has helped to provide a deep understanding of the
solid state and allowed the generation of a set of principles and guidelines to aid the
crystallographer. More than 10 years ago, these were the preserve of a few interested
researchers. This work started with the derivation of ‘standard values’ for geometry
of bonds and particular functional groups [70, 71] and developed into interaction
Leading Edge Chemical Crystallography Service Provision and Its Impact on. . .
97