From crystal morphology to molecular and scale crystallography

Janner, A.; Janssen, Τ.

doi:10.1088/0031-8949/90/8/088007

Cited by 9 publications

(6 citation statements)

References 114 publications

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“…Notably, the crystallites do not possess the expected long rod-like morphology. Instead, they exhibit a shorter, more truncated shape that is consistent with S 6 symmetry within the space group R . The only 3-fold axis of symmetry apparent in the crystal morphology corresponds to the 3-fold c -axis found in R .…”

Section: Resultsmentioning

confidence: 72%

“…Instead, they exhibit a shorter, more truncated shape that is consistent with S6 symmetry within the space group R3 � . 64 The only three-fold axis of symmetry apparent in the crystal morphology corresponds to the three-fold c-axis found in R3 � . A self-consistent set of Miller indices can be generated with symmetry operators and the correct choice of one of each of the side faces and the top face.…”

Section: Resultsmentioning

confidence: 95%

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Buffered Coordination Modulation as a Means of Controlling Crystal Morphology and Molecular Diffusion in an Anisotropic Metal–Organic Framework

et al. 2021

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Significant advances have been made in the synthesis of chemically selective environments within metal-organic frameworks, yet materials development and industrial implementation have been hindered by the inability to predictively control crystallite size and shape. One common strategy to control crystal growth is the inclusion of coordination modulators, which are molecular species designed to compete with the linker for metal coordination during synthesis. However, these modulators can simultaneously alter the pH of the reaction solution, an effect that can also significantly influence crystal morphology. Herein, noncoordinating buffers are used to independently control reaction pH during metal-organic framework synthesis, enabling direct interrogation of the role of the coordinating species on crystal growth. We demonstrate the efficacy of this strategy in the synthesis of low-dispersity single-crystals of the framework Co2(dobdc) (dobdc 4− = 2,5-dioxido-1,4-benzenedicarboxylate) in a pH 7-buffered solution using cobalt(II) acetate as the metal source. Density functional theory calculations reveal the anisotropic nature of competitive acetate binding, and by using a series of cobalt(II) salts with carboxylate anions of varying coordination strength, it is possible to control crystal growth along the c-direction. Finally, we use zero length column chromatography to show that crystal morphology has a direct impact on guest diffusional path length for the industrially-important hydrocarbon m-xylene. Together, these results provide molecular-level insight into the use of modulators in governing crystallite morphology and a powerful strategy for the control of molecular diffusion rates within metal-organic frameworks. ASSOCIATED CONTENTSupporting Information. Experimental details, gas adsorption measurements, morphological indexing, DFT, additional crystal characterization, and ZLC details. This material is available free of charge via the Internet at http://pubs.acs.org.

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Section: Resultsmentioning

confidence: 72%

Section: Resultsmentioning

confidence: 95%

Buffered Coordination Modulation as a Means of Controlling Crystal Morphology and Molecular Diffusion in an Anisotropic Metal–Organic Framework

et al. 2021

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“…Our results may stimulate further research in various fields of generalized crystallography including scale and superspace crystallography [41][42][43][44][45]. We expect that our mathematical models will help researchers to better understand the ordering phenomena in soft matter and relating materials, to explain the appearance of anomalous symmetries in colloidal layers, and to design new types of photonic crystals, artificial solids, metamaterials, and so forth [46][47][48][49][50][51][52][53].…”

Section: Discussionmentioning

confidence: 77%

Tiling approach for the description of the sevenfold symmetry in quasicrystals

Madison

2016

Struct Chem

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“…Such structural relations, expressed in terms of points of a single lattice, are observed in nucleic acids, in viruses and in complexes of different biological components, like nucleic acids bounded to proteins or, in viruses, external capsid and internal genome. More about this can be found in the two review articles (Janssen & Janner, 2014;Janner & Janssen, 2015) and in the quotations given there.…”

Section: Figurementioning

confidence: 99%

Symmetry-adapted digital modeling I. Axial symmetric proteins

Janner

2016

Acta Cryst Sect A

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Considered are axial symmetric proteins exemplified by the octameric mitochondrial creatine kinase, the Pyr RNA-binding attenuation protein, the D-aminopeptidase and the cyclophilin A-cyclosporin complex, with tetragonal (422), trigonal (32), pentagonal (52) and pentagonal (52) point-group symmetry, respectively. One starts from the protein enclosing form, which is characterized by vertices at points of a lattice (the form lattice) whose dimension depends on the point group. This allows the indexing of Cα's at extreme radial positions. The indexing is extended to additional residues on the basis of a finer lattice, the digital modeling lattice Λ, which includes the form lattice as a sublattice. This leads to a coarse-grained description of the protein. In the crystallographic point-group case, the planar indices are obtained from a projection of atomic positions along the rotation axis, taken as the z axis. The planar indices of a Cα are then those of the nearest projected lattice point. In the non-crystallographic case, low indices are an additional requirement. The coarse-grained bead follows from the condition imposed on the residues selected to have a z coordinate within a band of value δ above and below the height of lattice points. The choice of δ permits a variation of the coarse-grained bead model. For example, the value δ = 0.5 leads to a fine-grained indexing of the full set of residues, whereas with δ = 0.25 one gets a coarse-grained model which includes only about half of these residues. Within this procedure, the indexing of the Cα only depends on the choice of the digital modeling lattice and not on the value of δ. The characteristics which distinguish the present approach from other coarse-grained models of proteins on lattices are summarized at the end.

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From crystal morphology to molecular and scale crystallography

Cited by 9 publications

References 114 publications

Buffered Coordination Modulation as a Means of Controlling Crystal Morphology and Molecular Diffusion in an Anisotropic Metal–Organic Framework

Buffered Coordination Modulation as a Means of Controlling Crystal Morphology and Molecular Diffusion in an Anisotropic Metal–Organic Framework

Tiling approach for the description of the sevenfold symmetry in quasicrystals

Symmetry-adapted digital modeling I. Axial symmetric proteins

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