RbCN_3H_4 and CsCN_3H_4: A neutron powder and single-crystal x-ray diffraction study

Hoepfner V.; Jacobs P.; Sawinski P.K.; Houben A.; Reim J.; Dronskowski R.

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RbCN_3H_4 and CsCN_3H_4: A neutron powder and single-crystal x-ray diffraction study

机译：RbCN_3H_4和CsCN_3H_4：中子粉末和单晶x射线衍射研究

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摘要

Rubidium guanidinate, RbCN_3H_4, is the first example of a new class of compounds containing the unsubstituted guanidinate anion CN_3H_4 ~-. While the first crystal-structure determination was based on powder X-ray diffraction, neutron powder and single-crystal X-ray diffraction have now been utilized to improve the previous structural model, in particular with respect to experimentally localizing the hydrogen positions, which were so far derived from density-functional calculations. Furthermore, the molecular structure of the guanidinate anion at room temperature has been refined. All anisotropic displacement parameters, including those of the hydrogen atoms, have been derived from the neutron powder diffraction data, but no rigid-body movement of the guanidinate anion is present. Additionally, we report the synthesis and structural data of CsCN _3H_4 crystallizing in the RbCN_3H_4 type.

机译：胍盐RbCN_3H_4是含有未取代的胍盐阴离子CN_3H_4〜-的新型化合物的第一个例子。虽然最初的晶体结构确定是基于粉末X射线衍射，但现在已利用中子粉末和单晶X射线衍射来改善先前的结构模型，特别是在实验上确定氢的位置方面，到目前为止，是从密度函数计算得出的。此外，在室温下胍酸根阴离子的分子结构已经得到改善。所有各向异性位移参数，包括氢原子的各向异性位移参数，均来自中子粉末衍射数据，但不存在胍酸根阴离子的刚体运动。此外，我们报告了RbCN_3H_4型结晶的CsCN _3H_4的合成和结构数据。

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《Zeitschrift fur Anorganische und Allgemeine Chemie》 |2013年第7期|共5页
作者
Hoepfner V.; Jacobs P.; Sawinski P.K.; Houben A.; Reim J.; Dronskowski R.;
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正文语种 eng
中图分类化学;
关键词
Cesium; Guanidinate; Neutron diffraction; Rubidium; Synthesis; X-ray diffraction;

机译：铯;胍盐酸盐;中子衍射;R;合成;X射线衍射;

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RbCN_3H_4 and CsCN_3H_4: A neutron powder and single-crystal x-ray diffraction study

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