Struct Bond (2020) 185: 69–140
https://doi.org/10.1007/430_2020_63
# Springer Nature Switzerland AG 2020
Published online: 8 October 2020
Leading Edge Chemical Crystallography
Service Provision and Its Impact
on Crystallographic Data Science
in the Twenty-First Century
Simon J. Coles , David R. Allan , Christine M. Beavers ,
Simon J. Teat , Stephen J. W. Holgate , and Clare A. Tovee
Contents
1 Introduction to the Modern Crystallographic Environment . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 70
1.1 The Development of the Crystallographic ‘Facility’ . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 70
1.2 The State of the Art . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 73
1.3 Facilities and the Relationship Between Home Laboratory and Synchrotron . . . . . . . 91
1.4 Conclusion: Learning from Large Facilities . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 92
2 The Impact of Technological Advances . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 93
2.1 The Communication of Results . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 93
2.2 (Crystal Structure) Data Becomes a First-Class Citizen in Publishing . . . . . . . . . . . . . . 94
Electronic supplementary material The online version of this chapter (https://doi.org/10.1007/
430_2020_63) contains supplementary material, which is available to authorized users.
S. J. Coles (*)
School of Chemistry, Faculty of Engineering and Physical Sciences, University of
Southampton, Southampton, UK
e-mail: s.j.coles@soton.ac.uk
D. R. Allan and C. M. Beavers
Physical Sciences, Diamond Light Source, Harwell Science and Innovation Campus Didcot,
Oxfordshire, UK
e-mail: david.allan@diamond.ac.uk; christine.beavers@diamond.ac.uk
S. J. Teat
Advanced Light Source, Lawrence Berkeley National Laboratory, Berkeley, CA, USA
e-mail: sjteat@lbl.gov
S. J. W. Holgate and C. A. Tovee
Cambridge Crystallographic Data Centre, Cambridge, UK
e-mail: holgate@ccdc.cam.ac.uk; tovee@ccdc.cam.ac.uk
https://doi.org/10.1007/430_2020_63
# Springer Nature Switzerland AG 2020
Published online: 8 October 2020
Leading Edge Chemical Crystallography
Service Provision and Its Impact
on Crystallographic Data Science
in the Twenty-First Century
Simon J. Coles , David R. Allan , Christine M. Beavers ,
Simon J. Teat , Stephen J. W. Holgate , and Clare A. Tovee
Contents
1 Introduction to the Modern Crystallographic Environment . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 70
1.1 The Development of the Crystallographic ‘Facility’ . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 70
1.2 The State of the Art . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 73
1.3 Facilities and the Relationship Between Home Laboratory and Synchrotron . . . . . . . 91
1.4 Conclusion: Learning from Large Facilities . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 92
2 The Impact of Technological Advances . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 93
2.1 The Communication of Results . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 93
2.2 (Crystal Structure) Data Becomes a First-Class Citizen in Publishing . . . . . . . . . . . . . . 94
Electronic supplementary material The online version of this chapter (https://doi.org/10.1007/
430_2020_63) contains supplementary material, which is available to authorized users.
S. J. Coles (*)
School of Chemistry, Faculty of Engineering and Physical Sciences, University of
Southampton, Southampton, UK
e-mail: s.j.coles@soton.ac.uk
D. R. Allan and C. M. Beavers
Physical Sciences, Diamond Light Source, Harwell Science and Innovation Campus Didcot,
Oxfordshire, UK
e-mail: david.allan@diamond.ac.uk; christine.beavers@diamond.ac.uk
S. J. Teat
Advanced Light Source, Lawrence Berkeley National Laboratory, Berkeley, CA, USA
e-mail: sjteat@lbl.gov
S. J. W. Holgate and C. A. Tovee
Cambridge Crystallographic Data Centre, Cambridge, UK
e-mail: holgate@ccdc.cam.ac.uk; tovee@ccdc.cam.ac.uk