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Occupancy Determination from Resonant X-ray Diffraction
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DOI：10.1021/acs.inorgchem.4c05423.png)
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摘要
En 中文
We analyze the effect of integrated resolution, data scaling, structural refinement, and crystal symmetry on the extracted scattering perturbations and their uncertainties for anomalous (resonant) X-ray diffraction on mixed-metal molecular clusters. We probe the metal constituency, substitutional homogeneity, and positional disorder of both biased and unbiased ligand environments. Anomalous X-ray diffraction studies were conducted on (FtbsL)Zn2Ni(py) (1), [K(C222)][(FtbsL)Zn2Ni] (2), and [K(THF)3][(FtbsL)Zn2Ni(NAd)] (3). Analysis of diffraction data collected at energies along the Ni and Zn K-edges on [Zn2Ni] clusters reveals data resolution, and the accuracy of the structural model greatly impacts the resonant scattering factors (f ', f '') and their uncertainties. Occupancy studies on all three clusters were conducted in three ways and compared: (i) using the f ' values of each metal site refined from diffraction data collected at energies along the Ni and Zn K-edges; (ii) using the f ' value of each metal site refined from diffraction data collected with in-house, Cu K alpha radiation; and (iii) refining each metal site as a Zn/Ni disordered pair and fixing the relative Zn-to-Ni occupancies as 2:1 across the core with supporting spectroscopic evidence from scanning electron microscope energy-dispersive spectroscopy. First, we observe highly ordered structural compositions, even when statistical mixing was anticipated; and second, we discovered that in-house X-ray diffraction collection was as precise in composition determination as synchrotron sources for this study.
Keyword:
ANOMALOUS-DISPERSION
CRYSTAL-STRUCTURE
SYNCHROTRON-RADIATION
BIMETALLIC CATALYSTS
SCATTERING
DISTRIBUTIONS
CONTRAST
REVEALS
EDGES
IRON
期刊
IF:
4.7
论文数:
4.9W
被引数:
10.5W
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