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Crystal structure determination of molecular compounds from conventional powder diffraction data: Trimeric silver(I) 3,5-dimethylpyrazolate

Published online by Cambridge University Press:  10 January 2013

N. Masciocchi ,
P. Cairati  and
A. Sironi
N. Masciocchi
Affiliation:
Dipartimento di Chimica Strutturale e Stereochimica Inorganica, Università di Milano, via Venezian 21, 20133 Milano, Italy
P. Cairati
Affiliation:
Dipartimento di Chimica Strutturale e Stereochimica Inorganica, Università di Milano, via Venezian 21, 20133 Milano, Italy
A. Sironi
Affiliation:
Dipartimento di Chimica Strutturale e Stereochimica Inorganica, Università di Milano, via Venezian 21, 20133 Milano, Italy
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Abstract

In the absence of single crystals, silver(I) 3,5-dimethylpyrazolate, [Ag(dmpz)]3, has been structurally characterized by ab initio X-ray powder diffraction, using conventional laboratory data. Its crystals are triclinic, P1¯, with a=8.0876(10), b=11.1204(13), c=11.6136(16) Å, α=68.293(6), β=78.350(7), and γ=81.243(6)°. The structure has been solved by Patterson, difference Fourier, and geometrical modeling, and ultimately refined by the Rietveld method down to Rp=0.068, Rwp=0.085, and RF=0.055, for 4300 observations in the 17<2θ<103° range. Each molecule consists of a cyclic, trimeric assembly of Ag(dmpz) fragments, with the dmpz ligand bridging, in the exo-bidentate mode, nonbonded Ag…Ag edges.

Keywords

silver(I) 3,5-dimethylpyrazolateab initio structure determination from powder data

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Type
Research Article
Information
Powder Diffraction , Volume 13 , Issue 1 , March 1998 , pp. 35 - 40
Copyright
Copyright © Cambridge University Press 1998

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