why should not its crystal structure be determined in order to contribute to the body
of knowledge? Furthermore, it should be possible to make much more use of Crystal
Structure Prediction as a complementary technique in order to fill the gaps. Such
initiatives would enable more rigorous data mining and the use of machine learning
and artificial intelligence methods to interrogate and rationalise crystal structure
space.
4.3 Conclusions and Challenges
We have drawn numerous conclusions and insights throughout the various sections
of this review. In doing so, the aim has been to not only provide insight into how
specific aspects of crystallography are currently developing but also show how they
can increasingly interact or integrate with other areas. This increased interoperation
will provide a much richer methodology and enable crystallography to be a key
component in a broad range of research long into the future.
Many research areas consider current times to be the Fourth Paradigm of Discovery [228] – that is one of data-intensive scientific discovery (or data science). The
main message of this review is that chemical crystallography is very much operating
in this regime, but that it has the potential to do much more and by taking a more
data-integrated, or even data-centric, approach, it can be a leader in chemical and
materials science research. The main challenge we face in achieving this is that it will
involve changing working practice. The discipline needs to embrace different
mindsets for working in the laboratory, new approaches to ‘publishing’ and new
data science ways of undertaking research. Effecting this change will not only
require new mindsets and approaches but also for researchers to be trained with
new skills.
References
1. Helliwell JR (1992) Macromolecular crystallography with synchrotron radiation. https://doi.
org/10.1017/CBO9780511524264
2. Clegg W (2000) Synchrotron chemical crystallography. J Chem Soc Dalt Trans:3223–3232
3. Katrusiak A (2008) High-pressure crystallography. Acta Crystallogr Sect A Found Crystallogr
64:135–148
4. Tidey JP, Wong HLS, Schröder M, Blake AJ (2014) Structural chemistry of metal coordination complexes at high pressure. Coord Chem Rev 277–278:187–207
5. Zhang J-P, Liao P-Q, Zhou H-L, Lin R-B, Chen X-M (2014) Single-crystal X-ray diffraction
studies on structural transformations of porous coordination polymers. Chem Soc Rev
43:5789–5814
6. Hatcher LE, Raithby PR (2014) Dynamic single-crystal diffraction studies using synchrotron
radiation. Coord Chem Rev 277–278:69–79
7. Barnett SA, Nowell H, Warren MR, Wilcox A, Allan DR (2016) Facilities for small-molecule
crystallography at synchrotron sources. Protein Pept Lett 23:211–216
Leading Edge Chemical Crystallography Service Provision and Its Impact on. . .
131
of knowledge? Furthermore, it should be possible to make much more use of Crystal
Structure Prediction as a complementary technique in order to fill the gaps. Such
initiatives would enable more rigorous data mining and the use of machine learning
and artificial intelligence methods to interrogate and rationalise crystal structure
space.
4.3 Conclusions and Challenges
We have drawn numerous conclusions and insights throughout the various sections
of this review. In doing so, the aim has been to not only provide insight into how
specific aspects of crystallography are currently developing but also show how they
can increasingly interact or integrate with other areas. This increased interoperation
will provide a much richer methodology and enable crystallography to be a key
component in a broad range of research long into the future.
Many research areas consider current times to be the Fourth Paradigm of Discovery [228] – that is one of data-intensive scientific discovery (or data science). The
main message of this review is that chemical crystallography is very much operating
in this regime, but that it has the potential to do much more and by taking a more
data-integrated, or even data-centric, approach, it can be a leader in chemical and
materials science research. The main challenge we face in achieving this is that it will
involve changing working practice. The discipline needs to embrace different
mindsets for working in the laboratory, new approaches to ‘publishing’ and new
data science ways of undertaking research. Effecting this change will not only
require new mindsets and approaches but also for researchers to be trained with
new skills.
References
1. Helliwell JR (1992) Macromolecular crystallography with synchrotron radiation. https://doi.
org/10.1017/CBO9780511524264
2. Clegg W (2000) Synchrotron chemical crystallography. J Chem Soc Dalt Trans:3223–3232
3. Katrusiak A (2008) High-pressure crystallography. Acta Crystallogr Sect A Found Crystallogr
64:135–148
4. Tidey JP, Wong HLS, Schröder M, Blake AJ (2014) Structural chemistry of metal coordination complexes at high pressure. Coord Chem Rev 277–278:187–207
5. Zhang J-P, Liao P-Q, Zhou H-L, Lin R-B, Chen X-M (2014) Single-crystal X-ray diffraction
studies on structural transformations of porous coordination polymers. Chem Soc Rev
43:5789–5814
6. Hatcher LE, Raithby PR (2014) Dynamic single-crystal diffraction studies using synchrotron
radiation. Coord Chem Rev 277–278:69–79
7. Barnett SA, Nowell H, Warren MR, Wilcox A, Allan DR (2016) Facilities for small-molecule
crystallography at synchrotron sources. Protein Pept Lett 23:211–216
Leading Edge Chemical Crystallography Service Provision and Its Impact on. . .
131