computing, networking, storage and analysis, SC, IEEE Computer Society. https://doi.org/10.
1145/2503210.2503219
16. Wang E et al (2014) Intel math kernel library. In: High-performance computing on the Intel®
Xeon PhiTM. Springer, Berlin, pp 167–188
17. Parois P, Cooper RI, Thompson AL (2015) Crystal structures of increasingly large molecules:
meeting the challenges with CRYSTALS software. Chem Cent J. https://doi.org/10.1186/
s13065-015-0105-4
18. Spek AL (2015) Platon squeeze: a tool for the calculation of the disordered solvent contribution
to the calculated structure factors. Acta Crystallogr Sect C Struct Chem 71:9–18
19. Frigo M, Johnson SG (2005) The design and implementation of FFTW3. In: Proceedings of the
IEEE, pp 216–231
20. Coster D, Knol KS, Prins JA (1930) Unterschiede in der Intensität der Röntgenstrahlenreflexion an den beiden 111-Flächen der Zinkblende. Z Phys 63:345–369
21. Hamilton WC (1965) Significance tests on the crystallographic R factor. Acta Crystallogr
18:502–510
22. Rogers D (1981) On the application of Hamilton’s ratio test to the assignment of absolute
configuration and an alternative test. Acta Crystallogr Sect A 37:734–741
23. Flack HD (1983) On enantiomorph-polarity estimation. Acta Crystallogr Sect A 39:876–881
24. Flack HD, Bernardinelli G (2000) Reporting and evaluating absolute-structure and absoluteconfiguration determinations. J Appl Crystallogr 33:1143–1148
25. Cooper RI, Watkin DJ, Flack HD (2016) Absolute structure determination using CRYSTALS.
Acta Crystallogr Sect C Struct Chem 72:261–267
26. Parsons S, Flack HD, Wagner T (2013) Use of intensity quotients and differences in absolute
structure refinement. Acta Crystallogr Sect B Struct Sci Cryst Eng Mater 69:249–259
27. Cooper RI, Flack HD, Watkin DJ (2017) HUG and SQUEEZE: using CRYSTALS to incorporate resonant scattering in the SQUEEZE structure-factor contributions to determine absolute
structure. Acta Crystallogr Sect C Struct Chem 73:845–853
28. Brázda P, Palatinus L, Babor M (2019) Electron diffraction determines molecular absolute
configuration in a pharmaceutical nanocrystal. Science (80-.) 364:667–669
29. Waser J (1963) Least-squares refinement with subsidiary conditions. Acta Crystallogr
16:1091–1094
30. Hirshfeld FL (1976) Can X-ray data distinguish bonding effects from vibrational smearing?
Acta Crystallogr Sect A 32:239–244
31. Thorn A, Dittrich B, Sheldrick GM (2012) Enhanced rigid-bond restraints. Acta Crystallogr
Sect A Found Crystallogr 68:448–451
32. Parois P, Arnold J, Cooper R (2018) An enhanced set of displacement parameter restraints in
CRYSTALS. J Appl Crystallogr 51:1059–1068
33. Schomaker V, Trueblood KN (1968) On the rigid-body motion of molecules in crystals. Acta
Crystallogr Sect B Struct Crystallogr Cryst Chem 24:63–76
34. Madsen AØ (2006) SHADE web server for estimation of hydrogen anisotropic displacement
parameters. J Appl Crystallogr 39:757–758
35. Marsh RE, Bernal I (1995) More space-group changes. Acta Crystallogr Sect B Struct Sci
51:300–307
36. Marsh RE (2005) Space group P1: an update. Acta Crystallogr Sect B Struct Sci 61:359
37. Harlow RL (1996) Troublesome crystal structures. Prevention, detection, and resolution. J Res
Natl Inst Stand Technol 101:327
38. Schwalbe CH (2018) Should we remediate small molecule structures? If so, who should do it?
Crystallogr Rev 24:217–235
39. Spek AL (2020) CheckCIF validation ALERTS: what they mean and how to respond. Acta
Crystallogr Sect E Crystallogr Commun 76:1–11
40. Harrison WTA, Simpson J, Weil M (2010) Acta Crystallographica section E: structure reports
online: editorial. Acta Crystallogr Sect E Struct Rep 66:1–2
66
R. I. Cooper
1145/2503210.2503219
16. Wang E et al (2014) Intel math kernel library. In: High-performance computing on the Intel®
Xeon PhiTM. Springer, Berlin, pp 167–188
17. Parois P, Cooper RI, Thompson AL (2015) Crystal structures of increasingly large molecules:
meeting the challenges with CRYSTALS software. Chem Cent J. https://doi.org/10.1186/
s13065-015-0105-4
18. Spek AL (2015) Platon squeeze: a tool for the calculation of the disordered solvent contribution
to the calculated structure factors. Acta Crystallogr Sect C Struct Chem 71:9–18
19. Frigo M, Johnson SG (2005) The design and implementation of FFTW3. In: Proceedings of the
IEEE, pp 216–231
20. Coster D, Knol KS, Prins JA (1930) Unterschiede in der Intensität der Röntgenstrahlenreflexion an den beiden 111-Flächen der Zinkblende. Z Phys 63:345–369
21. Hamilton WC (1965) Significance tests on the crystallographic R factor. Acta Crystallogr
18:502–510
22. Rogers D (1981) On the application of Hamilton’s ratio test to the assignment of absolute
configuration and an alternative test. Acta Crystallogr Sect A 37:734–741
23. Flack HD (1983) On enantiomorph-polarity estimation. Acta Crystallogr Sect A 39:876–881
24. Flack HD, Bernardinelli G (2000) Reporting and evaluating absolute-structure and absoluteconfiguration determinations. J Appl Crystallogr 33:1143–1148
25. Cooper RI, Watkin DJ, Flack HD (2016) Absolute structure determination using CRYSTALS.
Acta Crystallogr Sect C Struct Chem 72:261–267
26. Parsons S, Flack HD, Wagner T (2013) Use of intensity quotients and differences in absolute
structure refinement. Acta Crystallogr Sect B Struct Sci Cryst Eng Mater 69:249–259
27. Cooper RI, Flack HD, Watkin DJ (2017) HUG and SQUEEZE: using CRYSTALS to incorporate resonant scattering in the SQUEEZE structure-factor contributions to determine absolute
structure. Acta Crystallogr Sect C Struct Chem 73:845–853
28. Brázda P, Palatinus L, Babor M (2019) Electron diffraction determines molecular absolute
configuration in a pharmaceutical nanocrystal. Science (80-.) 364:667–669
29. Waser J (1963) Least-squares refinement with subsidiary conditions. Acta Crystallogr
16:1091–1094
30. Hirshfeld FL (1976) Can X-ray data distinguish bonding effects from vibrational smearing?
Acta Crystallogr Sect A 32:239–244
31. Thorn A, Dittrich B, Sheldrick GM (2012) Enhanced rigid-bond restraints. Acta Crystallogr
Sect A Found Crystallogr 68:448–451
32. Parois P, Arnold J, Cooper R (2018) An enhanced set of displacement parameter restraints in
CRYSTALS. J Appl Crystallogr 51:1059–1068
33. Schomaker V, Trueblood KN (1968) On the rigid-body motion of molecules in crystals. Acta
Crystallogr Sect B Struct Crystallogr Cryst Chem 24:63–76
34. Madsen AØ (2006) SHADE web server for estimation of hydrogen anisotropic displacement
parameters. J Appl Crystallogr 39:757–758
35. Marsh RE, Bernal I (1995) More space-group changes. Acta Crystallogr Sect B Struct Sci
51:300–307
36. Marsh RE (2005) Space group P1: an update. Acta Crystallogr Sect B Struct Sci 61:359
37. Harlow RL (1996) Troublesome crystal structures. Prevention, detection, and resolution. J Res
Natl Inst Stand Technol 101:327
38. Schwalbe CH (2018) Should we remediate small molecule structures? If so, who should do it?
Crystallogr Rev 24:217–235
39. Spek AL (2020) CheckCIF validation ALERTS: what they mean and how to respond. Acta
Crystallogr Sect E Crystallogr Commun 76:1–11
40. Harrison WTA, Simpson J, Weil M (2010) Acta Crystallographica section E: structure reports
online: editorial. Acta Crystallogr Sect E Struct Rep 66:1–2
66
R. I. Cooper