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基于同步加速器数据的1,4,8,11-四氮杂环十四烷双(重铬酸盐)一水合物的晶体结构

Crystal structure of 1,4,8,11-tetra-azonia-cyclo-tetra-decane bis-(dichromate) monohydrate from synchrotron data.

作者信息

Moon Dohyun, Choi Jong-Ha

机构信息

Pohang Accelerator Laboratory, POSTECH, Pohang 37673, Republic of Korea.

Department of Chemistry, Andong National University, Andong 36729, Republic of Korea.

出版信息

Acta Crystallogr E Crystallogr Commun. 2017 Apr 28;73(Pt 5):755-758. doi: 10.1107/S2056989017005771. eCollection 2017 May 1.

DOI:10.1107/S2056989017005771
PMID:28529791
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC5418799/
Abstract

The asymmetric unit of the hydrated title salt, (CHN)[CrO]·HO [CHN = H(cyclam) = 1,4,8,11-tetra-azonia-cyclo-tetra-deca-ne], contains two half-cations (both completed by crystallographic inversion symmetry), two dichromate anions and one water mol-ecule. The two [CrO] anions exhibit a nearly staggered conformation, with bridging angles of 133.37 (11) and 136.28 (12)°. The distortions of the dichromate anions are due to their participation in hydrogen-bonding inter-actions with the water mol-ecule and the cations. Inter-molecular hydrogen bonds involving the cyclam N-H groups and water O-H groups as donor groups, and the O atoms of the dichromate anions as acceptor groups give rise to a three-dimensional network.

摘要

水合标题盐(CHN)[CrO]·HO [CHN = H(环胺)= 1,4,8,11 - 四氮杂环十四烷]的不对称单元包含两个半阳离子(均通过晶体学倒转对称性完成)、两个重铬酸根阴离子和一个水分子。两个[CrO]阴离子呈现出近乎交错的构象,桥连角分别为133.37 (11)°和136.28 (12)°。重铬酸根阴离子的畸变是由于它们参与了与水分子和阳离子的氢键相互作用。涉及环胺N - H基团和水O - H基团作为供体基团,以及重铬酸根阴离子的O原子作为受体基团的分子间氢键形成了一个三维网络。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/77f3/5418799/69f7fefeb35f/e-73-00755-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/77f3/5418799/1ab902ed28bf/e-73-00755-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/77f3/5418799/69f7fefeb35f/e-73-00755-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/77f3/5418799/1ab902ed28bf/e-73-00755-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/77f3/5418799/69f7fefeb35f/e-73-00755-fig2.jpg

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