Superstructure of a Substituted Zeolitic Imidazolate Metal-Organic Framework Determined by Combining Proton Solid-State NMR Spectroscopy and DFT Calculations.

We report the supercell crystal structure of a ZIF-8 analog substituted imidazolate metal-organic framework (SIM-1) obtained by combining solid-state nuclear magnetic resonance and powder X-ray diffraction experiments with density functional theory calculations. [ABSTRACT FROM AUTHOR]