view article

Figure 1
First row: refined structure of 8HQ HMal, including O—H bond distances in Å. (a) HAR performed exclusively with Tonto (HF/def2-TZVP). (b) HAR performed with Gaussian and Tonto interfaced through lamaGOET [B3PW91/6-311++G(d,p)]. The neutron-diffraction-derived distances are 1.072 (3) and 1.378 (4) Å (Malaspina et al., 2017BB47). Second row: refined structure of Mg HMal, including O—H bond distances in Å. (c) HAR performed exclusively with Tonto (HF/def2-TZVP). (d) HAR performed with Gaussian and Tonto interfaced through lamaGOET [B3PW91/6-311++G(d,p)]. The neutron-diffraction-derived distances are 1.1873 (16) and 1.2181 (16) Å (Malaspina et al., 2017BB47). All ADPs are at 50% probability level. The cube at the hydrogen position in (a) denotes a non-positive-definite hydrogen ADP matrix. Graphics produced with the software Mercury (Macrae et al., 2020BB43).

Journal logoJOURNAL OF
APPLIED
CRYSTALLOGRAPHY
ISSN: 1600-5767
Follow J. Appl. Cryst.
Sign up for e-alerts
Follow J. Appl. Cryst. on Twitter
Follow us on facebook
Sign up for RSS feeds