Search results for "Cristallography"
showing 10 items of 65 documents
Syntheses, characterisation, magnetism and photoluminescence of a homodinuclear Ln(III)-Schiff base family.
2009
A novel family of homodinuclear complexes of the general formula [Ln(2)L(2)(X)(2)] (where Ln = Nd(3+), Pr(3+), Sm(3+) and Tb(3+) for 1, 2, 3 and 4, respectively and X, the coordinated NO(3)(-) or Cl(-) anion) has been synthesised from the corresponding lanthanide(III) salts with the pentadentate dianionic Schiff base ligand, H(2)L [N(1),N(3)-bis(salicylideneimino)diethylenetriamine], that exhibits a N(3)O(2) donor set. Single crystal X-ray diffraction studies evidenced the isostructurality of this family of centrosymmetric neutral dinuclear entities where the Ln(III) metal centres are coupled together by two phenolato oxygen atoms belonging to two units of ligand (H(2)L). Interestingly, the…
Azide, water and adipate as bridging ligands for Cu(II): Synthesis, structure and magnetism of (μ4-adipato-κ-O)(μ-aqua)(μ-azido-κN1,N1)copper(II) mon…
2016
The Distinguished Scientist Fellowship Program (DSFP) at King Saud University is gratefully acknowledged. The authors are grateful to the Algerian MESRS (Ministère de l’Enseignement Supérieur et de la Recherche Scientifique), the Université Ferhat Abbas Sétif 1, the KSU DSFP program and the Spanish MINECO (CTQ2014-52758-P and MAT2014-56143-R) and the Generalitat Valenciana (PrometeoII/2014/076) for financial support. The synthesis, characterization, single crystal structure and magnetic properties of the compound [(CuN3(OH2))2(adp)]n (1) are presented, in which adp stands for the adipate(2-) anion. This compound consists of layers containing chains of six-coordinated Cu(II) ions; the chains…
From ZIF-8@Al2O3Composites to Self-Supported ZIF-8 One-Dimensional Superstructures
2015
International audience; Efficient preparation of composite materials consisting of ZIF-8 nanocrystals embedded inside the channels of macroporous anodic aluminum oxide membranes is reported. 1-D self-supported ZIF-8 superstructures are recovered through matrix dissolution.
Nanoscale oxide growth on Al single crystals at low temperatures: Variable charge molecular dynamics simulations
2006
We investigate the oxidation of aluminum low-index surfaces [(100), (110), and (111)] at low temperatures (300-600 K) and three different gas pressure values. We use molecular dynamics (MD) simulations with dynamic charge transfer between atoms where the interaction between atoms is described by the Es+ potential composed of the embedded atom method (EAM) potential and an electrostatic contribution. In the considered temperature range and under different gas pressure conditions, the growth kinetics follow a direct logarithmic law where the oxide thickness is limited to a value of ∼3 nm. The fitted curves allow us to determine the temperature and the pressure dependencies of the parameters i…
High-pressure synthesis of boron-rich chalcogenides B12S and B12Se
2022
The authors thank Drs. I. Dovgaliuk and T. Chauveau for assistance with Rietveld analysis; and Drs. V. Bushlya and A. Jamali for help with EDX/SEM measurements. This work was financially supported by the European Union's Horizon 2020 Research and Innovation Program under Flintstone2020 project (grant agreement No 689279).
Thermal effects of continuous laser treatment on Ti-6 Al(wt%)-4V(wt%) titanium alloy
2008
A titanium alloy Ti-6 Al(wt%)-4V(wt%) was treated in air by Nd:YAG laser radiation (wavelength of 1.064 %m) in continuous mode. Targets were irradiated globally with different levels of energy (accumulated fluence) at constant power. Different focal lengths and beam displacement velocities were used. Cross section microstructural observations were carried out by scanning electron microscopy. Backscattered electron imaging reveals microstructural modifications in samples. A structural phase transformation of beta (bcc) to alpha prime (hcp) phase was observed. The depth of the transformed zone observed by phase transformation is dependent on the treatment parameters. Conformity between micros…
Guest induced reversible on–off switching of elastic frustration in a 3D spin crossover coordination polymer with room temperature hysteretic behavio…
2021
A binary reversible switch between low-temperature multi-step spin crossover (SCO), through the evolution of the population γHS(T) with high-spin (HS)-low-spin (LS) sequence: HS1LS0 (state 1) ↔ HS2/3LS1/3 (state 2) ↔ HS1/2LS1/2 (state 3) ↔ HS1/3LS2/3 (state 4) ↔ HS0LS1 (state 5), and complete one step hysteretic spin transition featuring 20 K wide thermal hysteresis centred at 290 K occurs in the three-dimensional (3D) Hofmann-type porous coordination polymer {FeII(3,8phen)[Au(CN)2]2}·xPhNO2 (3,8phen = 3,8-phenanthroline, PhNO2 = nitrobenzene), made up of two identical interpenetrated pcu-type frameworks. The included PhNO2 guest (x = 1, 1·PhNO2) acts as a molecular wedge between the interp…
Spin Crossover Metal-Organic Frameworks with Inserted Photoactive Guests: On the Quest to Control the Spin State by Photoisomerization
2021
International audience; Three Hofmann-like metal-organic frameworks {Fe(bpac)[Pt(CN)4]}•G (bpac=1,2-bis(4-pyridyl)acetylene) were synthesized with photoisomerizable guest molecules (G = trans-azobenzene, trans-stilbene or cis-stilbene) and were characterized by elemental analysis, thermogravimetry and powder X-ray diffraction. The insertion of guest molecules and their conformation were inferred from Raman and FTIR spectra and from single-crystal X-ray diffraction and confronted with computational simulation. The magnetic and photomagnetic behaviors of the framework are significantly altered by the different guest molecules and different conformations. On the other hand, photoisomerization …
(2S,3S)-2-(N,N-dibenzylamino)butane-1,3-diol refined using a multipolar atom model.
2008
The crystal structure of the title compound, C18H23NO2, was determined using the experimental library multipolar atom model. The refinement showed a significant improvement of crystallographic statistical indices when compared with a conventional spherical neutral atom refinement.
Cholesterol oxidase: ultrahigh-resolution crystal structure and multipolar atom model-based analysis
2015
International audience; Author(s) of this paper may load this reprint on their own web site or institutional repository provided that this cover page is retained. Republication of this article or its storage in electronic databases other than as specified above is not permitted without prior permission in writing from the IUCr. For further information see http://journals.iucr.org/services/authorrights.html Acta Cryst. (2015). D71, 954-968 Zarychta et al. · Cholesterol oxidase research papers 954 http://dx. Examination of protein structure at the subatomic level is required to improve the understanding of enzymatic function. For this purpose, X-ray diffraction data have been collected at 100…