Report on the sixth blind test of organic crystal structure prediction methods

Reilly, A.M.; Cooper, R.I.; Adjiman, C.S.; Bhattacharya, S.; Boese, A.D.; Brandenburg, J.G.; Bygrave, P.J.; Bylsma, R.; Campbell, J.E.; Car, R.; Case, D.H.; Chadha, R.; Cole, J.C.; Cosburn, K.; Cuppen, H.M.; Curtis, F.; Day, G.M.; DiStasio Jr, R.A.; Dzyabchenko, A.; van Eijck, B.P.; Elking, D.M.; van den Ende, J.A.; Facelli, J.C.; Ferraro, M.B.; Fusti-Molnar, L.; Gatsiou, C.-A.; Gee, T.S.; de Gelder, R.; Ghiringhelli, L.M.; Goto, H.; Grimme, S.; Guo, R.; Hofmann, D.W.M.; Hoja, J.; Hylton, R.K.; Iuzzolino, L.; Jankiewicz, W.; de Jong, D.T.; Kendrick, J.; de Klerk, N.J.J.; Ko, H.-Y.; Kuleshova, L.N.; Li, X.; Lohani, S.; Leusen, F.J.J.; Lund, A.M.; Lv, J.; Ma, Y.; Marom, N.; Masunov, A.E.; McCabe, P.; McMahon, D.P.; Meekes, H.; Metz, M.P.; Misquitta, A.J.; Mohamed, S.; Monserrat, B.; Needs, R.J.; Neumann, M.A.; Nyman, J.; Obata, S.; Oberhofer, H.; Oganov, A.R.; Orendt, A.M.; Pagola, G.I.; Pantelides, C.C.; Pickard, C.J.; Podeszwa, R.; Price, L.S.; Price, S.L.; Pulido, A.; Read, M.G.; Reuter, K.; Schneider, E.; Schober, C.; Shields, G.P.; Singh, P.; Sugden, I.J.; Szalewicz, K.; Taylor, C.R.; Tkatchenko, A.; Tuckerman, M.E.; Vacarro, F.; Vasileiadis, M.; Vazquez-Mayagoitia, A.; Vogt, L.; Wang, Y.; Watson, R.E.; de Wijs, G.A.; Yang, J.; Zhu, Q.; Groom, C.R.

doi:10.1107/S2052520616007447

Acta Crystallographica Section B
Acta Crystallographica
Section B STRUCTURAL SCIENCE, CRYSTAL ENGINEERING AND MATERIALS

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Figure 5
Experimental crystal structure of (XXV) at 300 K, showing the asymmetric unit and the unit cell; C atoms are in grey, H in white, O in red and N in blue. The proton is shown as originally refined at 300 K, attached to the carboxylic acid. Close analysis of the data and further data collected at 100 K suggest that a disordered structure with the H atom occupying two sites is more representative.

STRUCTURAL SCIENCE
CRYSTAL ENGINEERING
MATERIALS

ISSN: 2052-5206

Volume 72| Part 4| August 2016| Pages 439-459

doi:10.1107/S2052520616007447

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