Extended Data Figure 1 : Powder X-ray diffraction.

From: Cooperative insertion of CO2 in diamine-appended metal-organic frameworks

Extended Data Figure 1

ac, Rietveld refinement of mmen-Mn2(dobpdc) at 100 K (a), CO2-mmen-Mn2(dobpdc) at 100 K (b) and CO2-mmen-Mn2(dobpdc) at 295 K (c). The blue and red lines represent the experimental and calculated diffraction patterns, respectively; the grey line represents the difference between experimental and calculated patterns; the green tick marks represent the calculated Bragg peak positions. d, Plot of the diffraction data for CO2-mmen-Mn2(dobpdc) at 100 K (blue), where the calculated pattern (red) is based on the mmen-Mn2(dobpdc) structural model. The grey line represents the difference between the experimental and calculated patterns. Note that the intensity differences indicate a structural transition when CO2 is adsorbed. e, Fourier difference map for mmen-Mn2(dobpdc) at 100 K. Purple, brown and red spheres represent Mn, C and O atoms, respectively; yellow blobs represent excess electron density that is not accounted for in the Mn2(dobpdc) structural model and that is due to the mmen bound to each Mn2+ site. f, The coordination environment around Mg2+ in the active form of the Rubisco enzyme is structurally similar to the coordination environment around the metal cations of mmen-Mg2(dobpdc) after adsorption of CO2.