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![[Figure 1]](in5039fig1mag.jpg)
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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., 2017  ). 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., 2017). 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., 2020). |
![[Figure 1]](in5039fig1.jpg)
 | JOURNAL OF APPLIED CRYSTALLOGRAPHY |
ISSN: 1600-5767
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