%0 Generic %A Brozek, Carl K. %A Cozzolino, Anthony F. %A Teat, Simon J. %A Chen, Yu-Sheng %A Dincă, Mircea %D 2016 %T Quantification of Site-Specific Cation Exchange in Metal–Organic Frameworks Using Multi-Wavelength Anomalous X‑ray Dispersion %U https://acs.figshare.com/articles/dataset/Quantification_of_Site_Specific_Cation_Exchange_in_Metal_Organic_Frameworks_Using_Multi_Wavelength_Anomalous_X_ray_Dispersion/2387860 %R 10.1021/cm400858d.s014 %2 https://acs.figshare.com/ndownloader/files/4027552 %K cation exchange %K Mn %K heterometallic MOFs %K K edges %K dispersion %K metal sites %K dispersive differences %K Fe %K cation occupation %K Zn %K extent %K method %K data %K BTT %K Cu %X We employed multiwavelength anomalous X-ray dispersion to determine the relative cation occupation at two crystallographically distinct metal sites in Fe2+-, Cu2+-, and Zn2+-exchanged versions of the microporous metal–organic framework (MOF) known as MnMnBTT (BTT = 1,3,5-benzenetristetrazolate). By exploiting the dispersive differences between Mn, Fe, Cu, and Zn, the extent and location of cation exchange were determined from single crystal X-ray diffraction data sets collected near the K edges of Mn2+ and of the substituting metal, and at a wavelength remote from either edge as a reference. Comparing the anomalous dispersion between these measurements indicated that the extent of Mn2+ replacement depends on the identity of the substituting metal. We contrasted two unique methods to analyze this data with a conventional approach and evaluated their limitations with emphasis on the general application of this method to other heterometallic MOFs, where site-specific metal identification is fundamental to tuning catalytic and physical properties. %I ACS Publications