Incommensurate Displacive and Occupational Modulation in Hexakis(Urea-O)Iron(III) Nitrate

IF 3.2 2区化学 Q2 CHEMISTRY, MULTIDISCIPLINARY

Crystal Growth & Design Pub Date : 2025-02-04 DOI:10.1021/acs.cgd.4c0145710.1021/acs.cgd.4c01457

Laura Bereczki, Kende Attila Béres, Eva Kovats, Attila Benyei, Robert Hühn, Džonatans Miks Melgalvis, Zoltan Homonnay, László Kótai, Petra Bombicz and Toms Rekis*,

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Abstract

The structure of hexakis(urea-O)iron(III) nitrate is found to be incommensurately modulated. It is described in (3 + 1)-dimensional superspace adopting the superspace group C2/c(σ₁0σ₃)00 with the modulation wavevector q = −0.7394(7)a^∗+0.9390(8)c^∗. Up to the third-order satellite reflections are observed in the diffraction data collected at 100 K. Consequently, there is an anharmonic displacive modulation present in the hexacoordinated iron(III) complex. Nitrate ions are found in two symmetrically independent sites in the unit cell and form two disordered ensembles with three disordered components and two disordered components, respectively. The latter site is located near a 2-fold axis, resulting in a total of four disorder components for this molecular site. Along with the displacive modulation for the nitrate ions, there is also a complex occupational modulation present. Possible origins of the modulation are discussed.

The incommensurately modulated structure of hexakis(urea-O)iron(III) nitrate is elucidated in (3 + 1)-dimensional superspace to reveal displacive modulation of the complex moiety and additional occupational modulation of the nitrate ions.

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来源期刊

Crystal Growth & Design 化学-材料科学：综合

CiteScore

6.30

自引率

10.50%

发文量

650

审稿时长

1.9 months

期刊介绍： The aim of Crystal Growth & Design is to stimulate crossfertilization of knowledge among scientists and engineers working in the fields of crystal growth, crystal engineering, and the industrial application of crystalline materials. Crystal Growth & Design publishes theoretical and experimental studies of the physical, chemical, and biological phenomena and processes related to the design, growth, and application of crystalline materials. Synergistic approaches originating from different disciplines and technologies and integrating the fields of crystal growth, crystal engineering, intermolecular interactions, and industrial application are encouraged.