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RbCN 3 H 4 and CsCN 3 H 4 : A Neutron Powder and Single‐Crystal X‐ray Diffraction Study
Author(s) -
Hoepfner Veronika,
Jacobs Philipp,
Sawinski Peter Klaus,
Houben Andreas,
Reim Johannes,
Dronskowski Richard
Publication year - 2013
Publication title -
zeitschrift für anorganische und allgemeine chemie
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.354
H-Index - 66
eISSN - 1521-3749
pISSN - 0044-2313
DOI - 10.1002/zaac.201300164
Subject(s) - neutron diffraction , crystallography , single crystal , powder diffraction , crystal structure , materials science , hydrogen , diffraction , x ray crystallography , x ray , ion , rubidium , neutron , chemistry , physics , potassium , optics , nuclear physics , organic chemistry , metallurgy
Rubidium guanidinate, RbCN 3 H 4 , is the first example of a new class of compounds containing the unsubstituted guanidinate anion CN 3 H 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 3 H 4 crystallizing in the RbCN 3 H 4 type.