Hydrogen bonds and van der Waals forces as tools for the construction of a herringbone pattern in the crystal structure of hexane-1,6-diaminium hexane-1,6-diyl bis-(hydrogen phospho-nate)

Reiss G.J.; Megen M. van; Frank W.

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Hydrogen bonds and van der Waals forces as tools for the construction of a herringbone pattern in the crystal structure of hexane-1,6-diaminium hexane-1,6-diyl bis-(hydrogen phospho-nate)

机译：氢键和范德华力作为在正己烷1，，6-二铵正己烷-1,6-二基双-（膦酸氢根）的晶体结构中构建人字形图案的工具

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The asymmetric unit of the title salt, [H3N(CH2)6NH3][(HO)O2P(CH2)6PO2(OH)], consists of one half of a hexane-1,6-diaminium dication and one half of a hexane-1,6-diyl bis-(hydrogen phospho-nate) dianion. Both are located around different centres of inversion (Wyckoff sites: 2a and 2d) of the space group P21/c. The shape of the hexane-1,6-diaminium cation is best described as a double hook. Both aminium groups as well as the two attached CH2 groups are turned out from the plane of the central four C atoms. In contrast, all six C atoms of the dianion are almost in a plane. The hydrogen phospho-nate (–PO3H) groups of the anions and the aminium groups of the cations form two-dimensional O—H? and O—H?N hydrogen-bonded networks parallel to the ac plane, built up from ten-membered and twelve-membered ring motifs with graph-set descriptors R33(10) and R54(12), respectively. These networks are linked by the alkyl-ene chains of the anions and cations. The resulting three-dimensional network shows a herringbone pattern, which resembles the parent structures 1,6-di-amino-hexane and hexane-1,6-di-phospho-nic acid.

机译：标题盐的不对称单元[H3N（CH2）6NH3] [（HO）O2P（CH2）6PO2（OH）]由一半的己烷-1,6-二铵阳离子和一半的己烷- 1，6-二基双-（膦酸氢根）二价阴离子。两者都位于空间群P21 / c的不同反转中心（威科夫站点：2a和2d）周围。最好将己烷1,6-二铵阳离子的形状描述为双钩。从中心的四个C原子的平面上看去，两个铝基团以及两个连接的CH2基团。相反，二价阴离子的所有六个C原子几乎都在一个平面上。阴离子的膦酸氢根（–PO3H）和阳离子的铵基形成二维OH？和与AC平面平行的O？H？N氢键网络，分别由带有图集描述符R33（10）和R54（12）的十元和十二元环基序构成。这些网络通过阴离子和阳离子的亚烷基链连接。所得的三维网络显示出人字形图案，类似于母体结构1,6-二氨基-己烷和己烷-1,6-二膦酸。

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《Acta Crystallographica Section E: Crystallographic Communications》 |2017年第1期|共5页
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Reiss G.J.; Megen M. van; Frank W.;
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1. Hydrogen bonds and van der Waals forces as tools for the construction of a herringbone pattern in the crystal structure of hexane-1,6-diaminium hexane-1,6-diyl bis-(hydrogen phospho-nate) [J] . Reiss G.J., Megen M. van, Frank W. Acta Crystallographica Section E: Crystallographic Communications . 2017,第1期

机译：氢键和范德华力作为在正己烷1，，6-二铵正己烷-1,6-二基双-（膦酸氢根）的晶体结构中构建人字形图案的工具
2. Hydrogen bonding, π–π stacking and van der Waals forces-dominated layered regions in the crystal structure of 4-amino-pyridinium hydrogen (9-phosphono-non-yl)phospho-nate [J] . Megen M. van, Reiss G.J., Frank W. Acta Crystallographica Section E: Crystallographic Communications . 2016,第10期

机译：氢键，π-π堆积和范德华力控制4-氨基吡啶氢（9-膦酰基-非基）膦酸酯的晶体结构中的分层区域
3. Are non-linear C-H center dot center dot center dot O contacts hydrogen bonds or Van der Waals interactions? Establishing the limits between hydrogen bonds and Van der Waals interactions [J] . Novoa JJ., Mota F., Lafuente P. Chemical Physics Letters . 1998,第4a6期

机译：非线性C-H中心点中心点中心点O是否接触氢键或范德华相互作用？建立氢键和范德华相互作用的极限
4. Vibrational coherence of DCl in cryogenic matrices : from van der Waals interaction to weak hydrogen bond [C] . C. Crepin, M. Broquier, A. Cuisset, Conference on Nonlinear Spectroscopy, Jul 8-9, 2002, Seattle, Washington, USA . 2002

机译：DCl在低温基质中的振动相干性：从范德华相互作用到弱氢键
5. Hydrogen bond, pi-pi stacking, and van der Waals interactions investigated with density functional theory. [D] . Fang, Yuan. 2013

机译：氢键，π-π堆积和范德华相互作用用密度泛函理论研究。
6. Hydrogen bonds and van der Waals forces as tools for the construction of a herringbone pattern in the crystal structure of hexane-16-diaminium hexane-16-diyl bis(hydrogen phosphonate) [O] . Guido J. Reiss, Martin van Megen, Walter Frank 2017

机译：氢键和范德华力作为在正己烷16-二氨基正己烷-16-二基双（氢膦酸）晶体结构中形成人字形图案的工具
7. Hydrogen bonds and van der Waals forces as tools for the construction of a herringbone pattern in the crystal structure of hexane-1,6-diaminium hexane-1,6-diyl bis(hydrogen phosphonate) [O] . Guido J. Reiss, Martin van Megen, Walter Frank 2017

机译：氢键和范德华力作为在己烷-1,6-二氨基己烷-1,6-二基双（氢膦酸）晶体结构中构建人字形图案的工具

Hydrogen bonds and van der Waals forces as tools for the construction of a herringbone pattern in the crystal structure of hexane-1,6-diaminium hexane-1,6-diyl bis-(hydrogen phospho-nate)

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