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A deformation electron density study of potassium hydrogen diformate

Authors :
Kersti Hermansson
Roland Tellgren
Source :
Acta Crystallographica Section B Structural Science. 45:252-257
Publication Year :
1989
Publisher :
International Union of Crystallography (IUCr), 1989.

Abstract

KH(HCOO) 2, Mr=130.144, orthorhombic, Pbca, a=17.703(8), b=7.349(4), c=7.302(3) Aring, V=950.1(8) Aring 3, Z=8, Dx=1.820(1) g cm -3, lambda(Mo Kalpha)=0.71069 Aring, mu x(calc.)=0.973 mm -1, F(000)=528, T=120 K, R( F2)=0.033 for 2109 unique reflexions. The deformation electron density in KH(HCOO) 2 has been studied by means of experimental X- N maps obtained at 120 K. The electron distributions in the two chemically similar but crystallographically nonequivalent formate groups are discussed and correlated with bond order. The density distribution in the short intermolecular O-H. . . bond [2.437(1) Aring] is compared with experimental and theoretical maps in related compounds.

Details

ISSN :
01087681
Volume :
45
Database :
OpenAIRE
Journal :
Acta Crystallographica Section B Structural Science
Accession number :
edsair.doi...........5884585dbdba04c21e331112fd963fc1
Full Text :
https://doi.org/10.1107/s0108768189000455