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Structure of a cyclohexane sorption complex of partially dehydrated, fully Mn2+-exchanged zeolite Y (FAU, Si/Al = 1.56)
Microporous and Mesoporous Materials ( IF 4.8 ) Pub Date : 2018-01-17 , DOI: 10.1016/j.micromeso.2018.01.016
Dae Jun Moon , Hae-Kwon Jeong , Woo Taik Lim , Karl Seff

The structure of a cyclohexane sorption complex of partially dehydrated, fully Mn2+-exchanged zeolite Y has been determined at 100(1) K by single-crystal synchrotron X-ray diffraction techniques. It was refined using all intensities to the final error indices R1 = 0.052 and wR2 = 0.174. Cyclohexane molecules of symmetry 3¯2/m (D3d, chair form) occupy 5.7 of the 16 12-rings per unit cell. Each cyclohexane molecule is held in place by 18 weak hydrogen bonds between its six equatorial hydrogen atoms and all 12 oxygen atoms of its 12-ring: C⋯O ca. 3.85 Å. Mn2+ ions are found at four crystallographic sites, I, I′, II′, and II. Each of the 17.7(2) Mn2+ ions per unit cell at site II (opposite 6-rings in the supercage) coordinates tetrahedrally to three framework oxygen atoms and a water molecule. The cyclohexane molecules interact neither with the Mn2+ ions nor with the water molecules.



中文翻译:

部分脱水,完全Mn 2+交换的沸石Y(FAU,Si / Al = 1.56)的环己烷吸附复合物的结构

已通过单晶同步加速器X射线衍射技术在100(1)K下确定了部分脱水,完全Mn 2+交换的沸石Y的环己烷吸附复合物的结构。使用所有强度将其精炼为最终误差指数R 1  = 0.052和wR 2  = 0.174。对称的环己烷分子3¯2 / m(D 3d,椅子形式)占每个单元格16个12环中的5.7。Ç⋯○:每环己烷分子在适当的位置通过其六个赤道氢原子和其12环的所有12个氧原子间18个弱氢键保持CA。3.85Å。在I,I',II'和II的四个晶体学位置发现了Mn 2+离子。站点II(超级笼中的6个环的对面)处每个单元格中的每个17.7(2)Mn 2+离子均以四面体形式与三个骨架氧原子和一个水分子配位。环己烷分子既不与Mn 2+离子也不与水分子相互作用。

更新日期:2018-01-17
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