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Structure determination of [3Fe2S] complex with complicated pseudo-merohedric twinning
Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
Stockholm University, Faculty of Science, Department of Organic Chemistry.
Stockholm University, Faculty of Science, Department of Organic Chemistry.
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2012 (English)In: Zeitschrift fur Kristallographie, ISSN 0044-2968, Vol. 227, no 4, 221-226 p.Article in journal (Refereed) Published
Abstract [en]

A route of solving crystal structures from complicated pseudo-merohedric twinning crystals was described. The structure of a [3Fe2S] complex was solved and refined in the space group of P42/n to R1 factor of 0.1789. Consequently, by deleting one of the two disordered groups in the structure, a space group of Aea2 for the absolute structure was found. The new absolute structure with four twinning components was refined to R1 about 0.1171. At the final stage, the disorder was again added to the structure. The structure in space group Aea2 with both twinning and disorder was refined to R1 of 0.0722, which implies the special structure feature.

Place, publisher, year, edition, pages
2012. Vol. 227, no 4, 221-226 p.
Keyword [en]
Space group determination, Disorder, Twinning, Single crystal structure analysis, X-ray diffraction
National Category
Chemical Sciences
Identifiers
URN: urn:nbn:se:su:diva-79712DOI: 10.1524/zkri.2012.1502ISI: 000303283300005OAI: oai:DiVA.org:su-79712DiVA: diva2:552479
Funder
Swedish Research CouncilKnut and Alice Wallenberg Foundation
Note

AuthorCount:5;

Available from: 2012-09-14 Created: 2012-09-11 Last updated: 2017-12-07Bibliographically approved
In thesis
1. Inorganic and Metal-Organic Framework Materials: Synthesis and structure characterization
Open this publication in new window or tab >>Inorganic and Metal-Organic Framework Materials: Synthesis and structure characterization
2014 (English)Doctoral thesis, comprehensive summary (Other academic)
Abstract [en]

Inorganic and metal-organic framework materials possessing accessible and permanent pores are receiving tremendous attention. Among them, zeolites are the most famous class due to their wide applications on petrochemistry and gas separation. Besides zeolites, the other oxide framework materials are also intensively investigated because of their diverse structures and compositions. Metal-organic frameworks are built from metal clusters and organic linkers. By rational designing the reagent, the network with desired topology and functionality can be synthesized.

For all of the framework materials mentioned above, to explore novel framework structures is important for improving properties and discovering new applications. This thesis includes the synthesis of zeolites and structure characterization for various types of inorganic framework materials. The zeolite synthesis conditions was exploited. With the optimized condition, the zeolite ITQ-33 was synthesized as single crystals. From the single crystal X-ray diffraction data, the disorder in the structure is discovered and explained. Following the topic of disorder and twinning, we proposed a novel method of solving structure of pseudo-merohedric twinning crystal by using an example of a metal-organic complex crystal. Then we also showed methods for solving structures of high complexity and nano-crystal by using mainly powder X-ray diffraction and transmission electron microscopy. Four examples were shown in chapter 4 including open-framework germanates and metal-organic frameworks.

Place, publisher, year, edition, pages
Department of Materials and Environmental Chemistry (MMK), Stockholm University, 2014. 86 p.
Keyword
X-ray diffraction, transmission electron microscopy, framework materials, porous materials
National Category
Inorganic Chemistry
Research subject
Inorganic Chemistry
Identifiers
urn:nbn:se:su:diva-102816 (URN)978-91-7447-913-3 (ISBN)
Public defence
2014-05-28, Magnélisalen, Kemiska övningslaboratoriet, Svante Arrhenius väg 16 B, Stockholm, 10:00 (English)
Opponent
Supervisors
Note

At the time of the doctoral defence the following paper was unpublished and a status as follows: Paper  4: Manuscript

Available from: 2014-05-06 Created: 2014-04-22 Last updated: 2014-05-02Bibliographically approved

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