Fig. 2: High-resolution neutron powder diffraction.
a Rietveld refinement profile using NPD data, collected at 15 K for [Mn(ta-d2)2], loaded with 15 mmol/g hydrogen at 40 K, where contributions from the vanadium sample holder were excluded from the refinement. Figures of merit shown include the goodness of fit (GOF) and the weighted profile R-factor (Rwp). a Entire data range; b Low-d section of data. c Schematic of the refined [Mn(ta)2] structure showing molecular hydrogen at the two adsorption sites in the framework, viewed along the [110]. Mn atoms are shown as magenta spheres, the Mn-N polyhedra as light magenta, the ta-ligand as gray five-membered aromatic rings with H excluded for clarity, and adsorbed H2 molecules as blue spheres where Site 1 is denoted Hads1 and Site 2 is denoted Hads2, (d) view along the [100], (e) refined short-range average structure of Hads1 viewed along the [111]. Source data are provided as a Source Data file.
