Single crystal X-ray diffraction study of the cubic ionic clathrate hydrate of tetrabutyl ammonium propionate (C4H9)4NC2H5COO·27.0H2O
Single crystal X-ray diffraction study of the cubic ionic clathrate hydrate of tetrabutyl ammonium propionate (C4H9)4NC2H5COO·27.0H2O
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四丁基丙酸铵(C4H9)4NC2H5COO·27.0H2O立方离子笼形水合物的单晶X射线衍射研究
DOI：
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发表时间：
2012
影响因子：
0.8
通讯作者：
K. Suwińska
中科院分区：
文献类型：
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作者：
V. Y. Komarov;V. Y. Komarov;T. Rodionova;K. Suwińska
首次利用单晶X射线衍射研究了以立方排列I为主骨架的丙酸四丁基铵(C4H9)4NC2H5COO·27.0H2O离子笼形水合物的结构。该结构模型的特点是客体和主体子系统都高度无序。结构特征表明，n = 0–4 的多单元 4T·nD 空腔中阳离子和阴离子共置；最简单的选择是在组合的五单元 4T·D 腔中成对定位阳离子和阴离子。阳离子的位置排序导致形成 2×2×2 超晶胞（空间群 $$I ar 43d$$，a = 24.312(6)Å）。所得模型证实了四丁基和四异戊基羧酸铵的离子笼形水合物的特征。描述了非标准细化技术，这对于具有高度无序性的其他结构可能感兴趣。所提出的结构解释可以作为通过其他方法进一步研究此类化合物的基础。
Single crystal X-ray diffraction is used for the first time to study the structure of the ionic clathrate hydrate of tetrabutyl ammonium propionate (C4H9)4NC2H5COO·27.0H2O with the host framework based on cubic arrangement I. The structural model is characterized by a high degree of disordering in both guest and host subsystems. The structural features indicate a colocation of cations and anions in multicell 4T·nD cavities with n = 0–4; the simplest option is a pairwise location of cations and anions in combined five-cell 4T·D cavities. The positional ordering of cations leads to the formation of a 2×2×2 supercell (space group $$Iar 43d$$, a = 24.312(6)Å). The resulting model confirms the characteristic features of ionic clathrate hydrates of tetrabutyl and tetraisoamyl ammonium carboxylates. Non-standard refinement techniques are described, which may be of interest for other structures with a high degree of disordering. The proposed structural interpretation can serve as a basis for a further investigation of this class of compounds by other methods.