Fig. 2: The determination of formate coordination structure.
a Experimental (black) and fitted (blue) 2H quadrupolar patterns of the d1-formate in defective Mg-MOF-74. The NMR experiment was performed at 300 K. The quadrupolar splitting (CQ) of 2H pattern is ~146 kHz. b The 13C CPMAS spectrum of coordinated formate (CT = 50 μs) in defective Mg-MOF-74. The formate signal can be deconvoluted into two sites labeled as “5” and “6”. c 2D 13C-13C double-quantum single-quantum (DQ-SQ) correlation spectra of sample 0.23D recorded at 100 K with different mixing times. d Ideal and defective Mg-MOF-74 structures optimized by DFT calculations. Blue, red, gray and white spheres represent Mg, O, C, and H atoms, respectively. Six-coordinated Mg is marked with an arrow. e Experimental 13C CPMAS spectrum of defective Mg-MOF-74 and the calculated 13C chemical shifts based on the defective structure in (d). Source data are provided as a Source Data file.
