The high-pressure structure of (1-x)Na Bi TiO -xBaTiO at the morphotropic phase boundary.

The pressure-induced structural changes in the perovskite-type (ABO ) ferroelectric solid solution (1-x)Na Bi TiO -xBaTiO (NBT-xBT) at the morphotropic phase boundary (MPB) ( ) have been analyzed up to 12.3 GPa by single-crystal x-ray diffraction with synchrotron radiation. A pressure-induced phase transition takes place between 4.

Fcγ-Receptor-Independent Controlled Activation of CD40 Canonical Signaling by Novel Therapeutic Antibodies for Cancer Therapy.

The activation of CD40-mediated signaling in antigen-presenting cells is a promising therapeutic strategy to promote immune responses against tumors. Most agonistic anti-CD40 antibodies currently in development require the Fcγ-receptor (FcγR)-mediated crosslinking of CD40 molecules for a meaningful activation of CD40 signaling but have limitations due to dose-limiting toxicities. Here we describe the identification of CD40 antibodies which strongly stimulate antigen-presenting cells in an entirely FcγR-independent manner.

Incommensurately Modulated CuPbSbSe in the Lillianite Structure Type.

Samples with the nominal composition CuPbSbSe mainly contain a phase with incommensurately modulated lillianite-type structure with the respective composition. Single crystal diffraction with synchrotron radiation enabled a detailed refinement using the superspace group (α00)00 with lattice parameters = 4.16537(5), = 14.

Combining MN Octahedra and PN Trigonal Bipyramids in the Mica-like Nitridophosphates MP N (M=Al, In).

Layered silicates are a very versatile class of materials with high importance to humanity. The new nitridophosphates MP N (M=Al, In), synthesized from MCl , P N and NH N in a high-pressure high-temperature reaction at 1100 °C and 8 GPa, show a mica-like layer setup and feature rare nitrogen coordination motifs. The crystal structure of AlP N was elucidated from synchrotron single-crystal diffraction data (space group Cm (no.

Phase Transitions and Physical Properties of the Mixed Valence Iron Phosphate Fe(POOH)(HO).

Iron phosphate materials have attracted a lot of attention due to their potential as cathode materials for lithium-ion rechargeable batteries. It has been shown that lithium insertion or extraction depends on the Fe mixed valence and reduction or oxidation of the Fe ions' valences. In this paper, we report a new synthesis method for the Fe(POOH)(HO) mixed valence iron phosphate.

The OTUD6B-LIN28B-MYC axis determines the proliferative state in multiple myeloma.

Deubiquitylases (DUBs) are therapeutically amenable components of the ubiquitin machinery that stabilize substrate proteins. Their inhibition can destabilize oncoproteins that may otherwise be undruggable. Here, we screened for DUB vulnerabilities in multiple myeloma, an incurable malignancy with dependency on the ubiquitin proteasome system and identified OTUD6B as an oncogene that drives the G1/S-transition.

Orthorhombic charge density wave on the tetragonal lattice of EuAl.

EuAl possesses the BaAl crystal structure type with tetragonal symmetry 4/. It undergoes a charge density wave (CDW) transition at  = 145 K and features four consecutive antiferromagnetic phase transitions below 16 K. Here we use single-crystal X-ray diffraction to determine the incommensurately modulated crystal structure of EuAl in its CDW state.

Dynamically disordered hydrogen bonds in the hureaulite-type phosphatic oxyhydroxide Mn[(PO)(PO(OH))](HOH).

We report the temperature evolution of hydrogen bond (HB) chains and rings in Mn[(PO)(PO(OH))](HOH) to reveal conduction pathways based on difference Fourier maps with neutron- and synchrotron x-ray diffraction data. Localized proton dynamics for the five distinct hydrogen sites were observed and identified in this study. Their temperature evaluation over ten orders of magnitude in time was followed by means of quasielastic neutron scattering, dielectric spectroscopy, and ab initio molecular dynamics.

Discovery of Two Polymorphs of TiP N Synthesized from Binary Nitrides.

TiP N was obtained from the binary nitrides TiN and P N upon addition of NH F as a mineralizer at 8 GPa and 1400 °C. An intricate interplay of disorder and polymorphism was elucidated by in situ temperature-dependent single-crystal X-ray diffraction, STEM-HAADF, and the investigation of annealed samples. This revealed two polymorphs, which consist of dense networks of PN tetrahedra (degree of condensation κ=0.

Single-crystal-to-single-crystal phase transitions of commensurately modulated sodium saccharinate 1.875-hydrate.

This work reports reversible, single-crystal-to-single-crystal phase transitions of commensurately modulated sodium saccharinate 1.875-hydrate [Na(sac)(15/8)HO]. The phases were studied in the temperature range 298 to 20 K.

Boranes: The Boron Subhydride BH with a Distorted β-Boron Crystal Structure.

A single crystal of the boron subhydride BH was serendipitously obtained while attempting to synthesize β-boron. An accurate crystal structure analysis revealed a distorted β-boron framework with the noncentrosymmetric space group 3. We have found one interstitial site occupied by boron.

The modulated low-temperature structure of malayaite, CaSnOSiO.

The crystal structure of the mineral malayaite has been studied by single-crystal X-ray diffraction at a temperature of 20 K and by calculation of its phonon dispersion using density functional perturbation theory. The X-ray diffraction data show first-order satellite diffraction maxima at positions q = 0.2606 (8)b*, that are absent at room temperature.

Combined X-ray and neutron single-crystal diffraction in diamond anvil cells.

It is shown that it is possible to perform combined X-ray and neutron single-crystal studies in the same diamond anvil cell (DAC). A modified Merrill-Bassett DAC equipped with an inflatable membrane filled with He gas has been developed. It can be used on laboratory X-ray and synchrotron diffractometers as well as on neutron instruments.

N,N-Dimethyl-4-(pyren-1-yl)aniline.

In the title compound, C24H19N, the di-methyl-amino group is inclined to the benzene ring by 2.81 (9)°. Their mean plane makes a dihedral angle of 64.

Charge density distribution of 3-(1-aminoethylidene)-2-methoxy-2-oxo-2,3-dihydro-2λ(5)-benzo[e][1,2]oxaphosphinin-4-one.

A combined experimental and theoretical study of one oxaphosphinane derivative was made on the basis of a topological analysis of its electron density distributions. The electron density was determined from a high-resolution X-ray diffraction data set measured with synchrotron radiation at 100 K, whereas theoretical calculations were performed using density functional theory (DFT) methods at the B3LYP\6-311++G(3df,3pd) level of approximation. The charge-density distribution and analysis of topological properties revealed that the P-O bond is of the transit closed-shell type.

Chemically induced renormalization phenomena in Pb-based relaxor ferroelectrics under high pressure.

The pressure-induced phase transition sequence in PbSc(0.5)Ta(0.5)O(3) (PST) and PbSc(0.

Evidence for point transformations in photoactive molecular crystals by the photoinduced creation of diffuse diffraction patterns.

Time-resolved diffuse X-ray scattering is one powerful method for monitoring the progression from the creation of local structural changes inside a crystalline material up to the transformation of the whole crystalline bulk. In this work, we study the mechanism of phototransformation of a molecular crystal by time-resolved diffuse X-ray scattering. Here, an optical excitation source, like a pulsed laser, initiates structural transformations which are monitored by X-ray scattering techniques.

Hydrogen bond dynamics in crystalline β-9-anthracene carboxylic acid--a combined crystallographic and spectroscopic study.

We compare results from single crystal X-ray diffraction and FTIR spectroscopy to elucidate the nature of hydrogen bonding in β-9-anthracene carboxylic acid (β-9AC, C(15)H(10)O(2)). The crystallographic studies indicate a disorder for the protons in the cyclic hydrogen bond. This disorder allows the determination of the energy difference between two proton sites along the hydrogen bond.

Experimental and theoretical electron-density study of three isoindole derivatives: topological and Hirshfeld surface analysis of weak intermolecular interactions.

A combined experimental and theoretical study of three isoindole derivatives was made on the basis of a topological analysis of their electron-density distributions. Experimental electron densities were determined from high-resolution X-ray diffraction data sets measured with synchrotron radiation at 100 K, whereas theoretical calculations were performed using DFT methods at the B3LYP\6-311++G(3df,3pd) level of approximation. Both experimental and theoretical models are in good agreement with each other.

The crystal structure of Cd(2)Nb(2)O(7): symmetry mode analysis of the ferroelectric phase.

The crystal structure of the ferroelectric Cd(2)Nb(2)O(7) (CNO) has been determined down to T = 98 K using synchrotron radiation. Low temperature structure refinement is conducted in space group Ima 2, starting from the crystal structure previously determined by ab initio methods. Symmetry mode analysis indicates that the primary order parameter is of T(2u) symmetry with the largest displacement amplitude at the Nb(2) position.

Charge transfer via the dative N-B bond and dihydrogen contacts. Experimental and theoretical electron density studies of four deltahedral boranes.

In an approach combining high resolution X-ray diffraction at low temperatures with density functional calculations, two closo-borates, B12H12(2-) (1) and B10H10(2-) (2), and two arachno-boranes, B10H12L2 (L = amine (3) or acetonitrile (4)), are studied by means of Atoms In Molecules (AIM) theory and Electron Localizability Indicator (ELI-D). The charge transfer via the dative N-B bonds in the arachno-boranes and via dihydrogen contacts in the closo-borates is quantified. The dative N-B bond in 4 is significantly shorter and stronger than that in 3 and in small N-B Lewis acid base adducts from the literature.

Effect of electron-withdrawing substituents on the epoxide ring: an experimental and theoretical electron density analysis of a series of epoxide derivatives.

A series of acceptor-substituted epoxide derivatives is scrutinized by means of experimental and theoretical electron-density investigations. Due to the possibility of nucleophilic ring-opening, the epoxide ring is not only a very useful functional group in organic synthesis, but acceptor-substituted epoxides are valuable building blocks for the design of protease inhibitors. Therefore, the electron-density analysis in this work focuses on two main aspects that can contribute to rational drug design: (i) the quantification of the electron-withdrawing substituent effects on the epoxide ring and (ii) the intermolecular interactions involving the epoxide ring in combination with different substituents.

Real-space indicators for chemical bonding. Experimental and theoretical electron density studies of four deltahedral boranes.

In an approach combining high-resolution X-ray diffraction at low temperatures with density functional theory calculations, two closo-borates, B(12)H(12)(2-) (1) and B(10)H(10)(2-) (2), and two arachno-boranes, B(10)H(12)L(2) [L = amine (3) or acetonitrile (4)], were analyzed by means of the atoms-in-molecules (AIM) theory and electron localizability indicator (ELI-D). The two-electron three-center (2e3c) bonds of the borane cages are investigated with the focus on real-space indicators for chemical bonding and electron delocalization. In compound 2, only two of the three expected bond critical points (bcp's) are found.