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Crystals
Special Issues
Crystallography on Metal-Organic Frameworks and Beyond
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Crystallography on Metal-Organic Frameworks and Beyond

A special issue of Crystals (ISSN 2073-4352). This special issue belongs to the section "Organic Crystalline Materials".

Deadline for manuscript submissions: closed (20 January 2021) | Viewed by 6038

Special Issue Editors

Dr. Anssi Peuronen

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Guest Editor
Department of Chemistry, University of Turku, Turku, Finland
Interests: crystal engineering; supramolecular chemistry; intermolecular interactions; halogen bonding; metal–organic frameworks; X-ray crystallography; computational methods (DFT); inorganic materials
Dr. Thomas Roseveare

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Guest Editor
Postdoctoral Research Associate, Leverhulme Trust Research Project Grant
Interests: metal–organic frameworks; crystal engineering; in situ diffraction; molecular porosity; mechanochemistry

Special Issue Information

Dear Colleagues,

During the past three decades, metal–organic frameworks (MOFs) have evolved to become one of the central fields in solid-state materials research. As porous materials, MOFs benefit significantly from their inherit functional and structural tunability, which allows for the design of materials with desirable properties for a specific application, such as capture, storage, separation, or catalysis. At the heart of MOF research lies our understanding of how structure is related to the properties of the material. Crystallography, in the context of single crystals, remains the most significant approach to acquiring this essential structural information at an atomic level, whereas powder-based diffraction methods are important to analyzing the bulk crystalline material. The significance of crystallography in MOF research is, in part, demonstrated by MOFs being a significant class of materials featured in the Cambridge Structural Database (CSD), making up ca. 9% of the database entries and warranting their own structural subset. As a result, the CSD has become a valuable tool for researchers working with MOF materials. On the other hand, techniques that use external stimuli (pressure, temperature, light irradiation, etc.) to probe the properties of MOFs are essential to providing information on the applications of these crystalline porous materials. These techniques are frequently used in combination with crystallographic analyses to correlate the structure to the properties. Further insight can be achieved when these complementary analyses are used in unison. Indeed, in situ diffraction techniques have become increasingly important to providing an understanding of the underlying mechanisms that are associated with, for example, structural changes during guest uptake and release.

This Special Issue welcomes research articles from the broad field of crystallography in metal–organic frameworks. We aim to cover topics spanning from conventional crystallographic analysis to in situ studies while focusing on the structure, function, and properties of MOFs. We also welcome contributions that utilize complementary techniques as well as the application of database analysis to further our understanding of specific porous materials as well as those resembling metal–organic frameworks in terms of a comparable structure or function.

Dr. Anssi Peuronen
Dr. Thomas Roseveare
Guest Editors

Manuscript Submission Information

Manuscripts should be submitted online at www.mdpi.com by registering and logging in to this website. Once you are registered, click here to go to the submission form. Manuscripts can be submitted until the deadline. All submissions that pass pre-check are peer-reviewed. Accepted papers will be published continuously in the journal (as soon as accepted) and will be listed together on the special issue website. Research articles, review articles as well as short communications are invited. For planned papers, a title and short abstract (about 100 words) can be sent to the Editorial Office for announcement on this website.

Submitted manuscripts should not have been published previously, nor be under consideration for publication elsewhere (except conference proceedings papers). All manuscripts are thoroughly refereed through a single-blind peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. Crystals is an international peer-reviewed open access monthly journal published by MDPI.

Please visit the Instructions for Authors page before submitting a manuscript. The Article Processing Charge (APC) for publication in this open access journal is 2600 CHF (Swiss Francs). Submitted papers should be well formatted and use good English. Authors may use MDPI's English editing service prior to publication or during author revisions.

Keywords

  • single-crystal and powder X-ray crystallography of MOFs
  • MOF structure–function relationship
  • in situ crystallography of MOFs
  • dynamic MOFs
  • porous crystalline materials
  • adsorption experimentation
  • structural database analysis of MOFs.

Published Papers (2 papers)

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Research

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14 pages, 3584 KiB  
Article
Elucidation of the Mechanism of Phase Transition in a Zinc Formate Framework Templated by a Diammonium Cation—Structural, Phonon and Dielectric Studies
by Aneta Ciupa-Litwa, Jan Janczak, Paulina Peksa and Adam Sieradzki
Crystals 2021, 11(2), 213; https://0-doi-org.brum.beds.ac.uk/10.3390/cryst11020213 - 21 Feb 2021
Cited by 1 | Viewed by 1871
Abstract
In this paper we present the synthesis method and a detailed description of the crystal structure, as well as thermal, dielectric and phonon properties, of the [CH3NH2CH2CH2NH2CH3][Zn2(HCOO)6] [...] Read more.
In this paper we present the synthesis method and a detailed description of the crystal structure, as well as thermal, dielectric and phonon properties, of the [CH3NH2CH2CH2NH2CH3][Zn2(HCOO)6] (dmenH2-Zn) metal organic framework. The negative charge of the anionic framework ([Zn2(HCOO)6]2-) is balanced by N,N′-dimethylethylenediamine (dmenH22+) ions located in the voids of the framework. Thermal analysis revealed that dmenH2-Zn underwent a reversible structural phase transition at around room temperature (Tc~300 K). The single-crystal X-ray diffraction showed that dmenH22+ templates were dynamically disordered at 295 K, since N-H…O bonds were too weak to surmount their thermally activated motions. Reduction in the temperature resulted in ordering of the dmenH22+ cations as a consequence of freezing of their reorientational movements. This behavior caused a symmetry change from P-31c (trigonal) to C 2/c (monoclinic). The mechanism of the observed phase transition of dmenH2-Zn compound was also investigated by temperature-dependent IR measurements. These spectroscopic studies showed that the ordering of the dmenH22+ ions also resulted in the distortion of the anionic framework. Dielectric investigations revealed the occurrence of the dipolar relaxation process clearly defined in the monoclinic phase. The asymmetric shape of the studied process, which indicated a non-Debye-like relaxation, was analyzed using the Havriliak–Negami relaxation function, leading to an Ea value of approximately 0.36 eV. Full article
(This article belongs to the Special Issue Crystallography on Metal-Organic Frameworks and Beyond)
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Review

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14 pages, 2997 KiB  
Review
Three-Dimensional Electron Diffraction for Structural Analysis of Beam-Sensitive Metal-Organic Frameworks
by Meng Ge, Xiaodong Zou and Zhehao Huang
Crystals 2021, 11(3), 263; https://0-doi-org.brum.beds.ac.uk/10.3390/cryst11030263 - 08 Mar 2021
Cited by 7 | Viewed by 3476
Abstract
Electrons interact strongly with matter, which makes it possible to obtain high-resolution electron diffraction data from nano- and submicron-sized crystals. Using electron beam as a radiation source in a transmission electron microscope (TEM), ab initio structure determination can be conducted from crystals that [...] Read more.
Electrons interact strongly with matter, which makes it possible to obtain high-resolution electron diffraction data from nano- and submicron-sized crystals. Using electron beam as a radiation source in a transmission electron microscope (TEM), ab initio structure determination can be conducted from crystals that are 6–7 orders of magnitude smaller than using X-rays. The rapid development of three-dimensional electron diffraction (3DED) techniques has attracted increasing interests in the field of metal-organic frameworks (MOFs), where it is often difficult to obtain large and high-quality crystals for single-crystal X-ray diffraction. Nowadays, a 3DED dataset can be acquired in 15–250 s by applying continuous crystal rotation, and the required electron dose rate can be very low (<0.1 e s−1 Å−2). In this review, we describe the evolution of 3DED data collection techniques and how the recent development of continuous rotation electron diffraction techniques improves data quality. We further describe the structure elucidation of MOFs using 3DED techniques, showing examples of using both low- and high-resolution 3DED data. With an improved data quality, 3DED can achieve a high accuracy, and reveal more structural details of MOFs. Because the physical and chemical properties of MOFs are closely associated with their crystal structures, we believe 3DED will only increase its importance in developing MOF materials. Full article
(This article belongs to the Special Issue Crystallography on Metal-Organic Frameworks and Beyond)
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