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(a) Structural model of CO2-inserted 3-O-m–Mg2(dobpdc), as viewed along the c-axis. (b) Predicted structure of CO2-inserted 3-O-m–Mg2(dobpdc), as viewed along the c-axis. All structures were calculated with DFT (see SI Section 17). Grey, red, blue, white, and green spheres represent C, O, N, H, and Mg atoms, respectively.
