42 datasets

Swinburne Figshare + DaYta Ya Rona + SUNScholarData + figshare + Loughborough Research Repository + GRANTS Data + UP Research Data Repository2026 · Astronomical catalogue

<p dir="ltr">Since their discovery in 1973, transition metal Fischer carbynes have become a foundational class of metal-carbon triple bond in organometallic chemistry. However, even though the uranium Fischer carbyne bonding motif has been a fundamental target in f-element chemistry, its isolation has remained challenging. Here, we report the synthesis and characterization of the uranium Fischer-t

REDU - Unicamp Institutional Research Data Repository2026 · Crystal structure · unknown

The research dataset summarizes investigations using scanning electron microscopy (SEM), transmission electron microscopy (TEM), and EBSD microtextural analysis. These data were experimentally generated at the physical metallurgy laboratory (LABMET) of the School of Mechanical Engineering at UNICAMP. The primary purpose of the study is to evaluate the influence of plastic deformation on the TWIP (

figshare2026 · Astronomical catalogue

Lorlatinib is an active pharmaceutical ingredient (API) used in the treatment of lung cancer. Here, an NMR crystallography analysis is presented whereby the single-crystal X-ray diffraction structure (CSD: 2205098) determination is complemented by multinuclear (1H, 13C, 14/15N, 19F) magic-angle spinning (MAS) solid-state NMR and gauge-including projector augmented wave (GIPAW) calculation of NMR c

figshare2026 · Astronomical catalogue

Single-crystal X-ray diffraction structures of the 5-amino-2-methylpyridinium hydrogen fumarate salt have been solved at 150 and 300 K (CCDC 1952142 and 1952143). A base-acid-base-acid ring is formed through pyridinium-carboxylate and amine-carboxylate hydrogen bonds that hold together chains formed from hydrogen-bonded hydrogen fumarate ions. 1H and 13C chemical shifts as well as 14N shifts that

figshare2026 · Astronomical catalogue

A new approach for quantitively assessing putative crystal structures with applications in crystal structure prediction (CSP) is introduced that is based upon experimental solution- and magic-angle spinning (MAS) solid-state NMR data and density functional theory (DFT) calculation. For the specific case of tolfenamic acid (TFA), we consider experimental solution-state NMR for a range of solvents,

figshare2026 · Astronomical catalogue

A selective saturation pulse at fast magic angle spinning (MAS) frequencies (60+ kHz) suppresses t1 noise in the indirect dimension of two-dimensional 1H MAS NMR spectra. The method is applied to a synthetic nucleoside with an intense methyl 1H signal due to triisopropylsilyl (TIPS) protecting groups. Enhanced performance in terms of suppressing the methyl signal while minimising the loss of signa

figshare2025 · Astronomical catalogue

<p dir="ltr">Co-crystal structure of murine b2WD40 domain with MHV S tail heptapeptide: b2wd40_peptide_refine_21.pdb and b2wd40_peptide_refine_21.mtz </p><p dir="ltr">Co-crystal structure of yeast aWD40 domain with MHV S tail heptapeptide: awd40_peptide_refine_17.pdb and awd40_peptide_refine_17.mtz </p><p dir="ltr">Crystal structure of yeast aWD40 domain H31A mutant: H31Amutant6_refine_34.pdb and

Teesside University Research Data Repository2025 · Crystal structure

This dataset contains all computational data produced by exploring how layer-dependent inversion symmetry and in-plane anisotropy govern the evolution of the electronic, vibrational, and nonlinear optical (NLO) properties of arsenic trisulphide (As2S3) from bulk to monolayer form. All data were obtained from first-principles calculations performed with the CRYSTAL code (https://www.crystal.unito.i

figshare2025 · Astronomical catalogue

Materials composed of spin-1 antiferromagnetic (AFM) chains are known to adopt complex ground states which are sensitive to the single-ion-anisotropy (SIA) energy (D), and intrachain (J0) and interchain (J′i) exchange energy scales. While theoretical and experimental studies have extended this model to include various other energy scales, the effect of the lack of a common SIA axis is not well exp

UC Berkeley Library Dataverse2024 · Crystal structure · unknown

Contains published crystallographic data on organic, organometallic, and metal complex structures. Access the data by visiting: Cambridge Structural Database

figshare2024 · Astronomical catalogue

The application of NMR crystallography to organic molecules is exemplified by two case studies. For the tosylate salt of the active pharmaceutical ingredient, Ritlectinib, solid-state NMR spectra are presented at a 1H Larmor frequency of 1 GHz and a magic-angle spinning (MAS) frequency of 60 kHz. Specifically, 14N-1H heteronuclear multiple-quantum coherence (HMQC) and 1H-1H double-quantum (DQ) sin

figshare2022 · Astronomical catalogue

Crystallographic disorder, whether static or dynamic, can be detrimental to the physical and chemical stability, ease of crystallization and dissolution rate of an active pharmaceutical ingredient. Disorder can result in a loss of manufacturing control leading to batch to batch variability and can lengthen the process of structural characterization. The range of NMR active nuclei makes solid-state

figshare2022 · Astronomical catalogue

Salbutamol is an active pharmaceutical ingredient commonly used to treat respiratory distress and is listed by the World Health Organization as an essential medicine. Here, we establish the crystal structure of its oxalate form, salbutamol oxalate, and explore the nature of its crystallographic disorder by combined X-ray crystallography and 13C cross-polarization magic-angle spinning solid-state N

figshare2022 · Astronomical catalogue

Analysis of short-to-intermediate range intermolecular interactions offers a great way of characterizing the solid-state organization of small molecules and materials. This can be achieved by two-dimensional (2D) homo- and heteronuclear correlation NMR spectroscopy, for example, by carrying out experiments at high magnetic fields in conjunction with fast magic-angle spinning (MAS) techniques. But,

figshare2022 · Astronomical catalogue

Antimony ultrathin films in tensile strain are grown on InAs(111)B substrates and studied in situ using surface X‐ray diffraction. The detailed atomic structures of two highly crystalline Sb(0001) films are derived, with thicknesses of 19 and 4 bilayers. Features considered in structural modeling include interfacial intermixing, surface roughness, individual layer relaxations, and rotational twin

Teesside University Research Data Repository2022 · Crystal structure

The authors calculated a complete lattice parameters characterization by Rietveld refinement using Fullprof suite software. Input information, such as cell parameters, atomic positions, and space groups, was collected from the International Centre for Diffraction Data (ICDD) PDF-4+2015 database. The background was modeled by a 5-coefficient polynomial approach and the Pseudo-Void function was used

figshare2021 · Astronomical catalogue

Ferroics, especially ferromagnets, can form complex topological spin structures such as vortices and skyrmions, when subjected to particular electrical and mechanical boundary conditions. Simple vortex-like electric dipole-based topological structures have been observed in dedicated ferroelectric systems, especially ferroelectric/insulator superlattices, such as<br><br>This is the raw data as meas

figshare2021 · Astronomical catalogue

Pharmaceuticals in their crystalline state may display a range of dynamics that can affect their physicochemical properties and chemical stability. With pharmaceutical cocrystals continuing to gain attention, there is an opportunity to investigate how the dynamics are changing in these new solid forms. Here, we investigate the dynamics in Efavirenz, an anti-HIV drug, and a series of its cocrystals

figshare2021 · Astronomical catalogue

NMR crystallography is a powerful tool with applications in structural characterization and crystal structure verification, to name two. However, applying this tool presents several challenges, especially for industrial users, in terms of consistency, workflow, time consumption, and the requirement for a high level of understanding of experimental solid-state NMR and GIPAW-DFT calculations. Here,

Edmond2021 · Microscopy · unknown

Full dataset of hen egg-white lysozyme serial electron diffraction. For details see: Nature Communications 11, 996 (2020), and arXiv:2011.02977. Processing of the data requires diffractem and CrystFEL. For install instructions, please visit https://github.com/robertbuecker/diffractem. For example Jupyter notebooks, please visit https://github.com/robertbuecker/serialed-examples.

Teesside University Research Data Repository2020 · Crystal structure

Refined structure data for (Ce0.85Ti0.15)Ge3O0.5

figshare2020 · Astronomical catalogue

A pharmaceutical exhibits differing dynamics in crystallographically distinct pyrrolidine rings despite being nearly related by symmetry, with one performing ring inversions while the other is constrained to torsional librations. Using 13C solid-state magic-angle spinning (MAS) NMR and DFT calculations, we show that this contrast originates from C-H···H-C close contacts and less efficient C-H···π

figshare2020 · Astronomical catalogue

Zirconium tetramandelate (2-hydroxy-2-phenylacetate) has been used for selective gravimetric analysis of zirconium for over 70 years. Herein its crystal structure is reported from synchrotron powder X-ray diffraction and 13C solid-state NMR. The complex is a rare example of isolated zirconium cations, rather than the clusters prevalent in aqueous solutions.<br><br>Data record consists of a zip arc

figshare2020 · Astronomical catalogue

An NMR crystallography analysis is presented for four solid-state structures of pyridine fumarates and their cocrystals, using crystal structures deposited in the Cambridge Crystallographic Data Centre, CCDC. Experimental one-dimensional, one-pulse 1H and 13C cross-polarisation (CP) magic-angle spinning (MAS) nuclear magnetic resonance (NMR) and two-dimensional 14N–1H heteronuclear multiple-quantu

figshare2020 · Astronomical catalogue · unknown

Reactive Sintered Borides (RSBs) are novel borocarbide materials derived from FeCr-based cemented tungsten (FeCr-cWCs) show considerable promise as compact radiation armour for proposed spherical tokamak. Six candidate compositions (four RSBs, two cWCs) were evaluated by high-resolution X-ray diffraction (XRD), inductively coupled plasma (ICP), energy dispersive X-ray analysis (EDX) and scanning e