rat Hyderabad International Airport facilitates first Vande Bharat evacuation flight from Kuwait By www.thehindubusinessline.com Published On :: Sun, 10 May 2020 11:02:52 +0530 Hyderabad International Airport facilitated the first arrival evacuation flight from Kuwait on Saturday.This is the first flight to Hyderabad and is p Full Article National
rat Cochin Port Trust helps during ‘Operation Samudra Sethu’ for Maldives expatriates By www.thehindubusinessline.com Published On :: Sun, 10 May 2020 11:55:50 +0530 This is the Indian Navy’s first massive evacuation exercise during the Covid-19 lockdown Full Article National
rat Mumbai: Several trapped after building collapses in Kandivali West; rescue operation underway By www.dnaindia.com Published On :: Sun, 10 May 2020 03:16:00 GMT Further details are awaited. Full Article India
rat 'Vande Bharat': First evacuation flight from London lands in Mumbai; 1,373 Indians return home from worldwide By www.dnaindia.com Published On :: Sun, 10 May 2020 04:07:00 GMT In total, around 1,373 Indians returned to their native places from foreign countries on May 10 as eight 'Vande Bharat' flights from Dubai, Kuwait, Muscat, Sharjah, Kuala Lumpur, and Dhaka landed in India. Full Article India
rat NSA Ajit Doval conducts high-level intelligence meet; asks to tighten counter-infiltration grid By www.dnaindia.com Published On :: Sun, 10 May 2020 05:32:00 GMT According to a report by security agencies, the presence of around 450 terrorists, including those from Lashkar-e-Taiba (LeT), Hizbul Mujahideen (HM) and Jaish-e-Mohammad (JeM), has been seen on the launching pads adjacent to the Line of Control (LoC). Full Article India
rat DNA Exclusive: Sophie Choudry reveals how she would celebrate Mothers' Day with 'super mom' By www.dnaindia.com Published On :: Sun, 10 May 2020 05:40:00 GMT The coronavirus lockdown has separated many of us from our families, including our mothers. However, Sophie Choudhry is one lucky celeb who is able to spend her quarantine and Mothers' Day with her supermom. In fact, she told us all about her plans for the day. Full Article Entertainment Bollywood
rat TV Rewind | Desperate Housewives: Gossip Girl for grown-ups By indianexpress.com Published On :: Sat, 09 May 2020 20:38:07 +0000 Full Article Entertainment Television
rat Donald Trump congratulates UFC for restarting sports By indianexpress.com Published On :: Sun, 10 May 2020 04:49:54 +0000 Full Article Sport Others Sports
rat Crossing final hurdle in World Cups down to experience and preparation: Anjum Chopra By indianexpress.com Published On :: Sat, 09 May 2020 14:35:48 +0000 Full Article Cricket Sports
rat ‘Focussing on mental state, can pick up from where I left’: Virat Kohli By indianexpress.com Published On :: Sat, 09 May 2020 16:47:25 +0000 Full Article Cricket Sports
rat Linear array detector for online diagnostics of spectral distributions at MHz repetition rates By scripts.iucr.org Published On :: 2019-09-01 Free-electron lasers (FELs) based on superconducting accelerator technology and storage ring facilities operate with bunch repetition rates in the MHz range, and the need arises for bunch-by-bunch electron and photon diagnostics. For photon-pulse-resolved measurements of spectral distributions, fast one-dimensional profile monitors are required. The linear array detector KALYPSO (KArlsruhe Linear arraY detector for MHz-rePetition rate SpectrOscopy) has been developed for electron bunch or photon pulse synchronous read-out with frame rates of up to 2.7 MHz. At the FLASH facility at DESY, a current version of KALYPSO with 256 pixels has been installed at a grating spectrometer as online diagnostics to monitor the pulse-resolved spectra of the high-repetition-rate FEL pulses. Application-specific front-end electronics based on MicroTCA standard have been developed for data acquisition and processing. Continuous data read-out with low latency in the microsecond range enables the integration into fast feedback applications. In this paper, pulse-resolved FEL spectra recorded at 1.0 MHz repetition rate for various operation conditions at FLASH are presented, and the first application of an adaptive feedback for accelerator control based on photon beam diagnostics is demonstrated. Full Article text
rat Soft X-ray varied-line-spacing gratings fabricated by near-field holography using an electron beam lithography-written phase mask By scripts.iucr.org Published On :: 2019-08-16 A fabrication method comprising near-field holography (NFH) with an electron beam lithography (EBL)-written phase mask was developed to fabricate soft X-ray varied-line-spacing gratings (VLSGs). An EBL-written phase mask with an area of 52 mm × 30 mm and a central line density greater than 3000 lines mm−1 was used. The introduction of the EBL-written phase mask substantially simplified the NFH optics for pattern transfer. The characterization of the groove density distribution and diffraction efficiency of the fabricated VLSGs indicates that the EBL–NFH method is feasible and promising for achieving high-accuracy groove density distributions with corresponding image properties. Vertical stray light is suppressed in the soft X-ray spectral range. Full Article text
rat Generating three-color pulses in high-gain harmonic-generation free-electron lasers with a tilted electron bunch By scripts.iucr.org Published On :: 2019-08-12 A multi-color light source is a significant tool for nonlinear optics experiments, pump–dump/repump–probe experiments and in other fields. Here, a novel method is proposed to create three-color pulses based on a high-gain harmonic-generation (HGHG) free-electron laser with a tilted electron bunch. In this method, the initial bunch tilt is created by transverse wakefields after the bunch passes through a corrugated structure with an off-axis orbit, and is further enlarged in a following drift section. Then the tilted bunch experiences the off-axis field of a quadrupole magnet to cool down the large transverse velocity induced before. After that, it enters an HGHG configuration adopting a transverse gradient undulator (TGU) as the radiator, where only three separated fractions of the tilted bunch will resonate at three adjacent harmonics of the seed wavelength and are enabled to emit three-color pulses simultaneously. In addition, the use of the natural transverse gradient of a normal planar undulator instead of the TGU radiator to emit three-color pulses is also studied in detail. Numerical simulations including the generation of the tilted bunch and the free-electron laser radiation confirm the validity and feasibility of this scheme both for the TGU radiator and the natural gradient in the extreme-ultraviolet waveband. Full Article text
rat Coherence properties of the high-energy fourth-generation X-ray synchrotron sources By scripts.iucr.org Published On :: 2019-11-01 An analysis of the coherence properties of the fourth-generation high-energy storage rings with emittance values of 10 pm rad is performed. It is presently expected that a storage ring with these low emittance values will reach diffraction limit at hard X-rays. Simulations of coherence properties were performed with the XRT software and an analytical approach for different photon energies from 500 eV to 50 keV. It was demonstrated that a minimum photon emittance (diffraction limit) reached at such storage rings is λ/2π. Using mode decomposition it is shown that, for the parameters of the storage ring considered in this work, the diffraction limit will be reached for soft X-ray energies of 500 eV. About ten modes will contribute to the radiation field at 12 keV photon energy and even more modes give a contribution at higher photon energies. Energy spread effects of the electron beam in a low-emittance storage ring were analysed in detail. Simulations were performed at different relative energy spread values from zero to 2 × 10−3. A decrease of the degree of coherence with an increase of the relative energy spread value was observed. This analysis shows that, to reach the diffraction limit for high photon energies, electron beam emittance should go down to 1 pm rad and below. Full Article text
rat Improved calibration of area detectors using multiple placements By scripts.iucr.org Published On :: 2019-10-23 Calibration of area detectors from powder diffraction standards is widely used at synchrotron beamlines. From a single diffraction image, it is not possible to determine both the sample-to-detector distance and the wavelength, but, with images taken from multiple positions along the beam direction and where the relative displacement is known, the sample-to-detector distance and wavelength can both be determined with good precision. An example calibration using the GSAS-II software package is presented. Full Article text
rat Methods for dynamic synchrotron X-ray respiratory imaging in live animals By scripts.iucr.org Published On :: 2020-01-01 Small-animal physiology studies are typically complicated, but the level of complexity is greatly increased when performing live-animal X-ray imaging studies at synchrotron and compact light sources. This group has extensive experience in these types of studies at the SPring-8 and Australian synchrotrons, as well as the Munich Compact Light Source. These experimental settings produce unique challenges. Experiments are always performed in an isolated radiation enclosure not specifically designed for live-animal imaging. This requires equipment adapted to physiological monitoring and test-substance delivery, as well as shuttering to reduce the radiation dose. Experiment designs must also take into account the fixed location, size and orientation of the X-ray beam. This article describes the techniques developed to overcome the challenges involved in respiratory X-ray imaging of live animals at synchrotrons, now enabling increasingly sophisticated imaging protocols. Full Article text
rat AP-XPS beamline, a platform for operando science at Pohang Accelerator Laboratory By scripts.iucr.org Published On :: 2020-01-28 Beamline 8A (BL 8A) is an undulator-based soft X-ray beamline at Pohang Accelerator Laboratory. This beamline is aimed at high-resolution ambient-pressure X-ray photoelectron spectroscopy (AP-XPS), soft X-ray absorption spectroscopy (soft-XAS) and scanning photoemission microscopy (SPEM) experiments. BL 8A has two branches, 8A1 SPEM and 8A2 AP-XPS, that share a plane undulator, the first mirror (M1) and the monochromator. The photon beam is switched between the two branches by changing the refocusing mirrors after the monochromator. The acceptance angle of M1 is kept glancing at 1.2°, and Pt is coated onto the mirrors to achieve high reflectance, which ensures a wide photon energy range (100–2000 eV) with high resolution at a photon flux of ∼1013 photons s−1. In this article, the main properties and performance of the beamline are reported, together with selected experiments performed on the new beamline and experimental system. Full Article text
rat A lathe system for micrometre-sized cylindrical sample preparation at room and cryogenic temperatures By scripts.iucr.org Published On :: 2020-01-29 A simple two-spindle based lathe system for the preparation of cylindrical samples intended for X-ray tomography is presented. The setup can operate at room temperature as well as under cryogenic conditions, allowing the preparation of samples down to 20 and 50 µm in diameter, respectively, within minutes. Case studies are presented involving the preparation of a brittle biomineral brachiopod shell and cryogenically fixed soft brain tissue, and their examination by means of ptychographic X-ray computed tomography reveals the preparation method to be mainly free from causing artefacts. Since this lathe system easily yields near-cylindrical samples ideal for tomography, a usage for a wide variety of otherwise challenging specimens is anticipated, in addition to potential use as a time- and cost-saving tool prior to focused ion-beam milling. Fast sample preparation becomes especially important in relation to shorter measurement times expected in next-generation synchrotron sources. Full Article text
rat Understanding the mechanical limitations of the performance of soft X-ray monochromators at MAX IV laboratory By scripts.iucr.org Published On :: 2020-02-19 MAX IV is a fourth-generation, or diffraction-limited, synchrotron light source with a number of state-of-the-art beamlines. The performance of a beamline is, to a high degree, set by the energy resolution it can achieve, which in turn is governed to a large extent by the monochromator. During the design phase of a monochromator, the mechanical requirements must be fully understood and met with margin. During commissioning, the performance must be verified and optimized. In this paper, six soft X-ray monochromators at MAX IV beamlines (Bloch, Veritas, HIPPIE, SPECIES, FinEstBeAMS and SoftiMAX) are examined with a focus on their resolving power, energy range and the time required to change measurement range, as those parameters are dependent on each other. The monochromators have a modern commercial design, planned and developed in close collaboration with the vendors. This paper aims to present the current status of the commissioning at MAX IV with emphasis on elucidating the mechanical limitations on the performance of the monochromators. It contains analysis of the outcome and our approach to achieve fast and high-resolution monochromators. Full Article text
rat Tomographic reconstruction with a generative adversarial network By scripts.iucr.org Published On :: 2020-02-18 This paper presents a deep learning algorithm for tomographic reconstruction (GANrec). The algorithm uses a generative adversarial network (GAN) to solve the inverse of the Radon transform directly. It works for independent sinograms without additional training steps. The GAN has been developed to fit the input sinogram with the model sinogram generated from the predicted reconstruction. Good quality reconstructions can be obtained during the minimization of the fitting errors. The reconstruction is a self-training procedure based on the physics model, instead of on training data. The algorithm showed significant improvements in the reconstruction accuracy, especially for missing-wedge tomography acquired at less than 180° rotational range. It was also validated by reconstructing a missing-wedge X-ray ptychographic tomography (PXCT) data set of a macroporous zeolite particle, for which only 51 projections over 70° could be collected. The GANrec recovered the 3D pore structure with reasonable quality for further analysis. This reconstruction concept can work universally for most of the ill-posed inverse problems if the forward model is well defined, such as phase retrieval of in-line phase-contrast imaging. Full Article text
rat Binding site asymmetry in human transthyretin: insights from a joint neutron and X-ray crystallographic analysis using perdeuterated protein By journals.iucr.org Published On :: A neutron crystallographic study of perdeuterated transthyretin reveals important aspects of the structure relating to its stability and its propensity to form fibrils, as well as evidence of a single water molecule that affects the symmetry of the two binding pockets. Full Article text
rat Coronavirus shock: Pandemic lockdowns have changed how the planet SOUNDS and vibrates - Express.co.uk By www.express.co.uk Published On :: Wed, 01 Apr 2020 07:00:00 GMT Coronavirus shock: Pandemic lockdowns have changed how the planet SOUNDS and vibrates Express.co.uk Full Article
rat Houses 'rattled' as minor earthquakes shake Shropshire - BBC News By www.bbc.co.uk Published On :: Tue, 15 Oct 2019 07:00:00 GMT Houses 'rattled' as minor earthquakes shake Shropshire BBC News Full Article
rat Honorary doctorate for new BGS director - Agg-Net By www.agg-net.com Published On :: Tue, 04 Feb 2020 08:00:00 GMT Honorary doctorate for new BGS director Agg-Net Full Article
rat Lockdown has cut Britain's vibrations, seismologists find - The Guardian By www.theguardian.com Published On :: Mon, 06 Apr 2020 19:15:48 GMT Lockdown has cut Britain's vibrations, seismologists find The Guardian Full Article
rat European lockdown a boon to seismologists checking Earth's vibrations - E&T Magazine By eandt.theiet.org Published On :: Fri, 24 Apr 2020 07:00:00 GMT European lockdown a boon to seismologists checking Earth's vibrations E&T Magazine Full Article
rat Research Centre Finance Administrator job with UNIVERSITY OF LEEDS | 206139 - Times Higher Education (THE) By www.timeshighereducation.com Published On :: Thu, 07 May 2020 05:09:11 GMT Research Centre Finance Administrator job with UNIVERSITY OF LEEDS | 206139 Times Higher Education (THE) Full Article
rat Structural basis of carbohydrate binding in domain C of a type I pullulanase from Paenibacillus barengoltzii By journals.iucr.org Published On :: Full Article text
rat Polymeric poly[[decaaquabis(μ6-1,8-disulfonato-9H-carbazole-3,6-dicarboxylato)di-μ3-hydroxy-pentazinc] decahydrate] By scripts.iucr.org Published On :: 2019-05-14 The asymmetric unit of the title MOF, [Zn5(C14H5NO10S2)2(OH)2(H2O)10]n comprises three ZnII atoms, one of which is located on a centre of inversion, a tetra-negative carboxylate ligand, one μ3-hydroxide and five water molecules, each of which is coordinated. The ZnII atom, lying on a centre of inversion, is coordinated by trans sulfoxide-O atoms and four water molecules in an octahedral geometry. Another ZnII atom is coordinated by two carboxylate-O atoms, one hydroxy-O, one sulfoxide-O and a water-O atom to define a distorted trigonal–bipyramidal geometry; a close Zn⋯O(carboxylate) interaction derived from an asymmetrically coordinating ligand (Zn—O = 1.95 and 3.07 Å) suggests a 5 + 1 coordination geometry. The third ZnII atom is coordinated in an octahedral fashion by two hydroxy-O atoms, one carboxylate-O, one sulfoxide-O and two water-O atoms, the latter being mutually cis. In all, the carboxylate ligand binds six ZnII ions leading to a three-dimensional architecture. In the crystal, all acidic donors form hydrogen bonds to oxygen acceptors to contribute to the stability of the three-dimensional architecture. Full Article text
rat 6-Amino-2-iminiumyl-4-oxo-1,2,3,4-tetrahydropyrimidin-5-aminium sulfate monohydrate By scripts.iucr.org Published On :: 2019-05-17 The title compound, C4H9N5O2+·SO42−·H2O, is the monohydrate of the commercially available compound `C4H7N5O·H2SO4·xH2O'. It is obtained by reprecipitation of C4H7N5O·H2SO4·xH2O from dilute sodium hydroxide solution with dilute sulfuric acid. The crystal structure of anhydrous 2,4,5-triamino-1,6-dihydropyrimidin-6-one sulfate is known, although called by the authors 5-amminium-6-amino-isocytosinium sulfate [Bieri et al. (1993). Private communication (refcode HACDEU). CCDC, Cambridge, England]. In the structure, the sulfate group is deprotonated, whereas one of the amino groups is protonated (R2C—NH3+) and one is rearranged to a protonated imine group (R2C=NH2+). This arrangement is very similar to the known crystal structure of the anhydrate. Several tautomeric forms of the investigated molecule are possible, which leads to questionable proton attributions. The measured data allowed the location of all hydrogen atoms from the residual electron density. In the crystal, ions and water molecules are linked into a three-dimensional network by N—H⋯O and O—H⋯O hydrogen bonds. Full Article text
rat Dodecan-1-aminium sulfate trihydrate By scripts.iucr.org Published On :: 2019-05-21 The asymmetric unit of the title salt, 2C12H28N+·SO42−·3H2O, contains two n-dodecylammonium cations, one sulfate anion and three water molecules. In the crystal, N—H⋯O hydrogen bonds link the cations and anions into layers parallel to (100). These layers are further connected through O—H⋯O hydrogen-bonding interactions involving the sulfate ions and the isolated water molecules. The three-dimensional structure can also be considered as the superposition of thin inorganic layers of SO42− anions and thick layers of alkylammonium cations perpendicular to the c axis. Full Article text
rat Crystal structure of bis(1-ethyl-1H-imidazole-κN3)(meso-tetramesitylporphyrinato-κ4N,N',N'',N''')iron(III) perchlorate chlorobenzene sesquisolvate By scripts.iucr.org Published On :: 2019-05-31 In the complex cation of title compound, [Fe(C56H52N4)(C5H8N2)2]ClO4·1.5C6H5Cl, the ironIII atom is coordinated in a distorted octahedral manner by four pyrrole N atoms of the porphyrin ring system in the equatorial plane, and by two N atoms of the 1-ethylimidazole ligands in the axial sites. A disordered perchlorate anion and one and a half chlorobenzene solvent molecules are also present. The cationic complex exhibits a highly ruffled porphyrin core. The average Fe—Np (Np is a porphyrin N atom) bond length is 1.988 (5), and the axial Fe—NIm (NIm is an imidazole N atom) bond lengths are 1.962 (3) and 1.976 (3) Å. The two 1-ethylimidazole ligands are inclined to each other by a dihedral angle of 68.62 (16)°. The dihedral angles between the 1-ethylimidazole planes and the planes of the closest Fe—Np vector are 28.52 (18) and 43.57 (13)°. Intermolecular C—H⋯Cl interactions are observed. Full Article text
rat Bis(2-methyllactato)borate tetrahydrate By scripts.iucr.org Published On :: 2019-07-12 The asymmetric unit of the title compound (systematic name: 3,3,8,8-tetramethyl-1,4,6,9-tetraoxa-λ4-boraspiro[4.4]nonane-2,7-dione tetrahydrate), C8H12BO6·4H2O, consists of half a bis(2-methyllactato)borate molecule and two water molecules of solvation. In the crystal, O—H⋯O hydrogen bonds link the components into a three-dimensional network. Full Article text
rat (2,2-Bipyridine-κ2N,N')chlorido[η6-1-methyl-4-(propan-2-yl)benzene]ruthenium(II) tetraphenylborate By scripts.iucr.org Published On :: 2019-07-19 The title complex, [RuCl(C10H14)(C10H8N2)](C24H20B), has monoclinic (P21) symmetry at 100 K. It was prepared by the reaction of the dichlorido[1-methyl-4-(propan-2-yl)benzene]ruthenium(II) dimer with 2,2'-bipyridine, followed by the addition of ammonium tetraphenylborate. The 1-methyl-4-(propan-2-yl)benzene group, the 2,2'-bipyridine unit and a chloride ion coordinate the ruthenium(II) atom, with the 1-methyl-4-(propan-2-yl)benzene ring and bipyridine moieties trans to each other. In the crystal, the complex cations are linked by C—H⋯Cl hydrogen bonds, forming chains parallel to [010]. These chains are linked by a number of C—H⋯π interactions, involving the phenyl rings of the tetraphenylborate anion and a pyridine ring of the bpy ligand, resulting in the formation of layers parallel to (10overline{1}). Full Article text
rat (1,4,8,11-Tetraazacyclotetradecane)palladium(II) diiodide monohydrate By scripts.iucr.org Published On :: 2019-07-23 In the title compound, [Pd(C10H24N4)]I2·H2O, the PdII ion is four-coordinated in a slightly distorted square-planar coordination environment defined by four N atoms from a 1,4,8,11-tetraazacyclotetradecane ligand. The cationic complex, two I− anions and the solvent water molecule are linked through intermolecular hydrogen bonds into a three-dimensional network structure. Full Article text
rat (Pyridine-2,6-dicarboxylato-κ3O,N,O')(2,2':6',2''- terpyridine-κ3N,N',N'')nickel(II) dimethylformamide monosolvate monohydrate By scripts.iucr.org Published On :: 2019-07-26 In the title complex, [Ni(C7H3NO4)(C15H11N3)]·C3H7NO·H2O, the NiII ion is six-coordinated within an octahedral geometry defined by three N atoms of the 2,2':6',2''-terpyridine ligand, and two O atoms and the N atom of the pyridine-2,6-dicarboxylate di-anion. In the crystal, the complex molecules are stacked in columns parallel to the a axis being connected by π–π stacking [closest inter-centroid separation between pyridyl rings = 3.669 (3) Å]. The connections between columns and solvent molecules to sustain a three-dimensional architecture are of the type water-O—H⋯O(carbonyl) and pyridyl-, methyl-C—H⋯O(carbonyl). Full Article text
rat S-Diethylamino-S-(3-methylbenzoylimino)-S,S-diphenylsulfonium tetrafluoroborate By scripts.iucr.org Published On :: 2019-07-30 The title salt, C24H27N2OS+·BF4−, was prepared by an alkylation at the amino N atom attached to the sulfur atom of the corresponding sulfodiimide. The configuration around the sulfur atom is a slightly distorted tetrahedral geometry with two S—N bonds and two S—C bonds. The lengths of the S—N(diethylamine) and S=N(m-methylbenzoylimine) bonds are 1.619 (2) and 1.551 (2) Å, respectively. The two N—S—N—C(ethyl) and the N—S—N—C(m-methylbenzoylimine) torsion angles are −85.43 (3), 58.94 (17) and 62.03 (16)°, respectively. The dihedral angle between the two phenyl rings is 84.03 (14)°. In the crystal, C—H⋯F hydrogen bonds link the cation and anion, forming a three-dimensional network. Full Article text
rat 9α-Hydroxy-4,8-dimethyl-3'-phenyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one-12-spiro-5'-isoxazole monohydrate By scripts.iucr.org Published On :: 2019-10-29 In the title compound, C22H25NO5·H2O, the ten-membered ring displays an approximate chair–chair conformation, whereas the five-membered furan ring has an envelope conformation, with the C atom of the methine group adjacent to the spiro C atom as the flap. The isoxazole ring is almost planar and its plane is slightly inclined to the plane of the attached phenyl ring. The mean plane of the furan ring is nearly perpendicular to that of the isoxazole ring, as indicated by the dihedral angle between them of 89.39 (12)°. In the crystal, the organic molecules are linked into [010] chains by O—H⋯O hydrogen bonds. The water molecule forms O—H⋯O and O—H⋯N hydrogen bonds and a weak C—H⋯O interaction is also observed. Together, these lead to a three-dimensional network. Full Article text
rat Bis(4-hydroxy-N,N-di-n-propyltryptammonium) fumarate tetrahydrate By scripts.iucr.org Published On :: 2019-11-12 The title compound (systematic name: bis{[2-(4-hydroxy-1H-indol-3-yl)ethyl]bis(propan-2-yl)azanium} but-2-enedioate tetrahydrate), 2C16H25N2O+·C4H2O42−·4H2O, has a singly protonated DPT cation, one half of a fumarate dianion (completed by a crystallographic centre of symmetry) and two water molecules of crystallization in the asymmetric unit. A series of N—H⋯O and O—H⋯O hydrogen bonds form a three-dimensional network in the solid state. Full Article text
rat 5-(3-Hydroxyphenyl)-1,3,4-oxadiazole-2(3H)-thione hemihydrate By scripts.iucr.org Published On :: 2019-11-15 The title 1,3,4-oxadiazole derivative crystallizes as a hemihydrate, C8H6N2O2S·0.5H2O, with the water molecule located on a twofold rotation axis. The 1,3,4-oxadiazole molecule is essentially planar, the r.m.s. deviation of the non-H atoms being 0.0443 Å. The dihedral angle between the mean planes of the phenyl and oxadiazole rings is 6.101 (17)°. In the crystal, molecules are linked via O—H⋯S and N—H⋯O hydrogen bonds involving the water molecule, the N—H group and the thione S atom into undulating ribbons. Additional π–π interactions generate a two-dimensional supramolecular framework extending parallel to (001). Full Article text
rat Sodium [N,N'-ethylenebis(d-penicillaminato)]indate(III) tetrahydrate By scripts.iucr.org Published On :: 2019-11-19 The asymmetric unit of the title compound {systematic name: sodium [2-({2-[(1-carboxylato-2-methyl-2-sulfanidylpropyl)amino]ethyl}amino)-3-methyl-3-sulfanidylbutanoato-κ4S,N,N',S']indate(III) tetrahydrate}, Na[In(C12H20N2O4S2)]·4H2O, contains four indate(III) complex anions {[In(d-ebp)]−; d-H4ebp = N,N'-ethyelenebis(d-penicillamine)], four sodium(I) cations and sixteen water molecules. The indate(III) anions and sodium cations are alternately connected through coordination bonds between Na+ ions and the carboxylate groups of the complex anions, forming an infinite sixfold right-handed helix along the c-axis direction. In the crystal, the helices are linked by O—H⋯O hydrogen bonds between water molecules bound to Na+ ions and carboxylate groups. The crystal studied was twinned via a twofold axis about [001]. Full Article text
rat [Oxybis(ethane-1,2-diyl)]bis(dimethylammonium) octamolybdate dihydrate By scripts.iucr.org Published On :: 2019-11-19 The title compound, (C8H22N2O)2[Mo8O26]·H2O, (cis-H2L)2[β-Mo8O26]·H2O, where L = (bis[2-N,N-dimethylamino)ethyl] ether), was synthesized from bis[2-(dimethylamino)ethyl] ether and MoO3 under solvothermal conditions and characterized by multinuclear NMR and single-crystal X-ray diffraction techniques. The structure displays two [oxybis(ethane-1,2-diyl)]bis(dimethylammonium), or [cis-H2L]2+, cations, a central [β-Mo8O26]4− anionic cluster consisting of eight distorted MoO6 octahedra, and two water molecules in their deuterated form. The central anion lies across an inversion center. The [cis-H2L]2+ cations are hydrogen bonded to the central [β-Mo8O26]4− cluster via bridging water molecules. In the crystal, O—H⋯O hydrogen bonds link the components into chains along [010]. Weak C—H⋯O hydrogen bonds link these chains into a three-dimensional network. Full Article text
rat (2,2'-Bipyridine-κ2N,N')(pyridine-2,6-dicarboxylato-κ2N,O)palladium(II) monohydrate By scripts.iucr.org Published On :: 2019-12-06 In the title compound, [Pd(C7H3NO4)(C10H8N2)]·H2O, the PdII cation is four-coordinated in a distorted square-planar coordination geometry defined by the two N atoms of the 2,2'-bipyridine ligand, one O atom and one N atom from the pyridine-2,6-dicarboxylate anion. The complex and solvent water molecule are linked by intermolecular hydrogen bonds. In the crystal, the complex molecules are stacked in columns along the a axis. Full Article text
rat Bis{2,6-bis[(E)-(4-fluorobenzylimino)methyl]pyridine}nickel(II) dinitrate dihydrate By scripts.iucr.org Published On :: 2019-12-20 In the title hydrated salt, [Ni(C21H17F2N3)2](NO3)2·2H2O, the central NiII ion is coordinated by six N atoms from two tridentate chelating 2,6-bis[(E)-(4-fluorobenzylimino)methyl]pyridine ligands. While the central NiII ion is six-coordinate, its environment is distorted from an octahedral structure because of the unequal Ni—N distances. The Ni—N bond lengths vary from 1.8642 (14) to 2.2131 (15) Å, while the N—Ni—N angles range from 79.98 (6) to 104.44 (6)°. Three coordinating sites of each chelating agent are almost coplanar with respect to the pyridine ring, and two pyridine moieties are perpendicular to each other. Two non-coordinating nitrate anions within the asymmetric unit balance the charges of the central metal ion, and are linked with two crystal water molecules, forming a water–nitrate cyclic tetrameric unit [O⋯O = 2.813 (2) to 3.062 (2) Å]. In an isolated molecule, the fluorophenyl rings of one ligand are stacked with the central ring of the other ligand via π–π interactions, with the closest centroid-to-plane distances being 3.359 (6), 3.408 (5), 3.757 (6) and 3.659 (5) Å. Full Article text
rat N'-(2-Hydroxy-3-methoxybenzylidene)pyrazine-2-carbohydrazide monohydrate By scripts.iucr.org Published On :: 2020-01-10 In the title hydrated Schiff base, C13H12N4O3·H2O, the dihedral angle between the aromatic rings is 5.06 (11)° and an intramolecular O—H⋯N hydrogen bond closes an S(6) ring. In the crystal, Ow—H⋯O and Ow—H⋯N (w = water) hydrogen bonds link the components into centrosymmetric tetramers (two Schiff bases and two water molecules). Longer N—H⋯O hydrogen bonds link the tetramers into [010] chains. A weak C—H⋯O hydrogen bond and aromatic π–π stacking between the pyrazine and phenyl rings [centroid–centroid separations = 3.604 (2) and 3.715 (2) Å] are also observed. Full Article text
rat Dichloridobis[2-(pyridin-2-yl-κN)-1H-benzimidazole-κN3]nickel(II) monohydrate By scripts.iucr.org Published On :: 2020-01-28 In the title complex, [NiCl2(C12H9N3)2]·H2O, a divalent nickel atom is coordinated by two 2-(pyridin-2-yl)-1H-benzimidazole ligands in a slightly distorted octahedral environment defined by four N donors of two N,N'-chelating ligands, along with two cis-oriented anionic chloride donors. The title complex crystallized with a water molecule disordered over two positions. In the crystal, a combination of O—H⋯Cl, O—H.·O and N—H⋯Cl hydrogen bonds, together with C—H⋯O, C—H⋯Cl and C—H⋯π interactions, links the complex molecules and the water molecules to form a supramolecular three-dimensional framework. The title complex is isostructural with the cobalt(II) dichloride complex reported previously [Das et al. (2011). Org. Biomol. Chem. 9, 7097–7107]. Full Article text
rat N-[(E)-Quinolin-2-ylmethylidene]-1,2,4-triazol-4-amine hemihydrate By scripts.iucr.org Published On :: 2020-02-03 The title hemihydrate, C12H9N5·0.5H2O, was isolated from the condensation reaction of quinoline-2-carbaldehyde with 4-amino-4H-1,2,4-triazole. The Schiff base molecule adopts an E configuration about the C=N bond and is approximately planar, with a dihedral angle between the quinoline ring system and the 1,2,4-triazole ring of 12.2 (1)°. In the crystal, one water molecule bridges two Schiff base molecules via O—H⋯N hydrogen bonds. The Schiff base molecules are interconnected by π–π stacking interactions [centroid-centroid distances of 3.7486 (7) and 3.9003 (7) Å] into columns along [1overline{1}0]. Full Article text
rat Dicaesium tetramagnesium pentakis(carbonate) decahydrate, Cs2Mg4(CO3)5·10H2O By scripts.iucr.org Published On :: 2020-02-11 The title carbonate hydrate, Cs2Mg4(CO3)5·10H2O, was crystallized at room temperature out of aqueous solutions containing caesium bicarbonate and magnesium nitrate. Its monoclinic crystal structure (P21/n) consists of double chains of composition 1∞[Mg(H2O)2/1(CO3)3/3], isolated [Mg(H2O)(CO3)2]2– units, two crystallographically distinct Cs+ ions and a free water molecule. The crystal under investigation was twinned by reticular pseudomerohedry. Full Article text
rat Crystal structure, Hirshfeld surface analysis and HOMO–LUMO analysis of (E)-N'-(3-hydroxy-4-methoxybenzylidene)nicotinohydrazide monohydrate By scripts.iucr.org Published On :: 2019-05-14 The molecule of the title Schiff base compound, C14H13N3O3·H2O, displays a trans configuration with respect to the C=N bond. The dihedral angle between the benzene and pyridine rings is 29.63 (7)°. The crystal structure features intermolecular N—H⋯O, C—H⋯O, O—H⋯O and O—H⋯N hydrogen-bonding interactions, leading to the formation of a supramolecular framework. A Hirshfeld surface analysis indicates that the most important contributions to the crystal packing are from H⋯H (37.0%), O⋯H/H⋯O (23.7%)), C⋯H/H⋯C (17.6%) and N⋯H/H⋯N (11.9%) interactions. The title compound has also been characterized by frontier molecular orbital analysis. Full Article text
rat Crystal structure of tetrakis[μ-3-carboxy-1-(1,2,4-triazol-4-yl)adamantane-κ2N1:N2]tetrafluoridodi-μ2-oxido-dioxidodisilver(I)divanadium(V) tetrahydrate By scripts.iucr.org Published On :: 2019-05-17 The crystal structure of the title molecular complex, [Ag2{VO2F2}2(C13H17N3O2)4]·4H2O, supported by the heterofunctional ligand tr-ad-COOH [1-(1,2,4-triazol-4-yl)-3-carboxyadamantane] is reported. Four 1,2,4-triazole groups of the ligand link two AgI atoms, as well as AgI and VV centres, forming the heterobimetallic coordination cluster {AgI2(VVO2F2)2(tr)4}. VV exists as a vanadium oxofluoride anion and possesses a distorted trigonal–bipyramidal coordination environment [VO2F2N]. A carboxylic acid functional group of the ligand stays in a neutral form and is involved in hydrogen bonding with solvent water molecules and VO2F2− ions of adjacent molecules. The extended hydrogen-bonding network is responsible for the crystal packing in the structure. Full Article text