Ionisation of atoms determined by kappa refinement against 3D electron diffraction data.

Conventional refinement strategies used for three-dimensional electron diffraction (3D ED) data disregard the bonding effects between the atoms in a molecule by assuming a pure spherical model called the Independent Atom model (IAM) and may lead to an inaccurate or biased structure. Here we show that it is possible to perform a refinement going beyond the IAM with electron diffraction data. We perform kappa refinement which models charge transfers between atoms while assuming a spherical model.

Synthesis and Structure Determination by 3D Electron Diffraction of the Extra-large Pore Zeolite ITQ-70.

In this study, we present the synthesis, characterization, and structural analysis of a novel zeolite, ITQ-70, using 3D electron diffraction. This unique material was synthesized under alkaline conditions, employing tetrakis(diethylamino)phosphonium as an organic structure-directing agent, leading to the formation of a pure silica zeolite. ITQ-70 is distinguished by its extra-large pore apertures, which extend along all three axes and intersect one to the other.

Reactive Noble-Gas Compounds Explored by 3D Electron Diffraction: XeF-MnF Adducts and a Facile Sample Handling Procedure.

Recent advances in 3D electron diffraction (3D ED) have succeeded in matching the capabilities of single-crystal X-ray diffraction (SCXRD), while requiring only submicron crystals for successful structural investigations. One of the many diverse areas to benefit from the 3D ED structural analysis is main-group chemistry, where compounds are often poorly crystalline or single-crystal growth is challenging. A facile method for loading and transferring highly air-sensitive and strongly oxidizing samples at low temperatures to a transmission electron microscope (TEM) for 3D ED analysis was successfully developed and tested on xenon(II) compounds from the XeF-MnF system.

Cryo-tomography and 3D Electron Diffraction Reveal the Polar Habit and Chiral Structure of the Malaria Pigment Crystal Hemozoin.

Detoxification of heme in depends on its crystallization into hemozoin. This pathway is a major target of antimalarial drugs. The crystalline structure of hemozoin was established by X-ray powder diffraction using a synthetic analog, β-hematin.