Five days after nearly 5,500 cases of liquor seized by police went missing in Sonipat, Haryana Police on Saturday raided the Chandigarh hideout of the godown owner's husband and seized Rs 97 lakh, a Range Rover car, two pistols and a three mobile phones.

Thieves broke into a liquor vend in Manimajra and stole 204 liquor boxes worth around Rs 13 lakh on Friday.

To investigate the effect of high-energy X-rays on site-specific radiation-damage, low-dose diffraction data were collected from radiation-sensitive crystals of the metal enzyme cytochrome c oxidase. Data were collected at the Structural Biology I beamline (BL41XU) at SPring-8, using 30 keV X-rays and a highly sensitive pixel array detector equipped with a cadmium telluride sensor. The experimental setup of continuous sample translation using multiple crystals allowed the average diffraction weighted dose per data set to be reduced to 58 kGy, and the resulting data revealed a ligand structure featuring an identical bond length to that in the damage-free structure determined using an X-ray free-electron laser. However, precise analysis of the residual density around the ligand structure refined with the synchrotron data showed the possibility of a small level of specific damage, which might have resulted from the accumulated dose of 58 kGy per data set. Further investigation of the photon-energy dependence of specific damage, as assessed by variations in UV-vis absorption spectra, was conducted using an on-line spectrometer at various energies ranging from 10 to 30 keV. No evidence was found for specific radiation damage being energy dependent.

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.

Being able to visualize biology at the molecular level is essential for our understanding of the world. A structural biology approach reveals the molecular basis of disease processes and can guide the design of new drugs as well as aid in the optimization of existing medicines. However, due to the lack of a synchrotron light source, adequate infrastructure, skilled persons and incentives for scientists in addition to limited financial support, the majority of countries across the African continent do not conduct structural biology research. Nevertheless, with technological advances such as robotic protein crystallization and remote data collection capabilities offered by many synchrotron light sources, X-ray crystallography is now potentially accessible to Africa-based scientists. This leap in technology led to the establishment in 2017 of BioStruct-Africa, a non-profit organization (Swedish corporate ID: 802509-6689) whose core aim is capacity building for African students and researchers in the field of structural biology with a focus on prevalent diseases in the African continent. The team is mainly composed of, but not limited to, a group of structural biologists from the African diaspora. The members of BioStruct-Africa have taken up the mantle to serve as a catalyst in order to facilitate the information and technology transfer to those with the greatest desire and need within Africa. BioStruct-Africa achieves this by organizing workshops onsite at our partner universities and institutions based in Africa, followed by post-hoc online mentoring of participants to ensure sustainable capacity building. The workshops provide a theoretical background on protein crystallography, hands-on practical experience in protein crystallization, crystal harvesting and cryo-cooling, live remote data collection on a synchrotron beamline, but most importantly the links to drive further collaboration through research. Capacity building for Africa-based researchers in structural biology is crucial to win the fight against the neglected tropical diseases, e.g. ascariasis, hookworm, trichuriasis, lymphatic filariasis, active trachoma, loiasis, yellow fever, leprosy, rabies, sleeping sickness, onchocerciasis, schistosomiasis, etc., that constitute significant health, social and economic burdens to the continent. BioStruct-Africa aims to build local and national expertise that will have direct benefits for healthcare within the continent.

X-ray double-crystal monochromators face a shift of the exit beam when the Bragg angle and thus the transmitted photon energy changes. This can be compensated for by moving one or both crystals accordingly. In the case of monolithic channel-cut crystals, which exhibit utmost stability, the shift of the monochromated beam is inevitable. Here we report performance tests of novel, asymmetrically cut, channel-cut crystals which reduce the beam movements by more than a factor of 20 relative to the symmetric case over the typical energy range of an EXAFS spectrum at the Cu K-edge. In addition, the presented formulas for the beam offset including the asymmetry angle directly indicate the importance of this value, which has been commonly neglected so far in the operation of double-crystal monochromators.

A new Rococo 2 X-ray fluorescence detector was implemented into the cryogenic sample environment at the Hard X-ray Micro/Nano-Probe beamline P06 at PETRA III, DESY, Hamburg, Germany. A four sensor-field cloverleaf design is optimized for the investigation of planar samples and operates in a backscattering geometry resulting in a large solid angle of up to 1.1 steradian. The detector, coupled with the Xspress 3 pulse processor, enables measurements at high count rates of up to 106 counts per second per sensor. The measured energy resolution of ∼129 eV (Mn Kα at 10000 counts s−1) is only minimally impaired at the highest count rates. The resulting high detection sensitivity allows for an accurate determination of trace element distributions such as in thin frozen hydrated biological specimens. First proof-of-principle measurements using continuous-movement 2D scans of frozen hydrated HeLa cells as a model system are reported to demonstrate the potential of the new detection system.

X-ray absorption linear dichroism of rutile TiO2 at the Ti K-edge provides information about the electronic states involved in the pre-edge transitions. Here, linear dichroism with high energy resolution is analyzed in combination with ab initio finite difference method calculations and spherical tensor analysis. It provides an assignment of the three pre-edge peaks beyond the octahedral crystal field splitting approximation and estimates the spatial extension of the corresponding final states. It is then discussed for the first time the X-ray absorption (XAS) of pentacoordinated titanium atoms due to oxygen vacancies and it is found that, similarly to anatase TiO2, rutile is expected to exhibit a transition on the low-energy side of peak A3. Its apparent absence in the experiment is related to the degree of p–d orbital mixing which is small in rutile due to its centrosymmetric point group. A recent XAS linear dichroism study on anatase TiO2 single crystals has shown that peak A2 has an intrinsic origin and is due to a quadrupolar transition to the 3d energy levels. In rutile, due to its centrosymmetric point group, the corresponding peak A2 has a small dipole moment explaining the weak transition. The results are confronted with recent picosecond X-ray absorption spectroscopy on rutile TiO2 nanoparticles.

Contributions of experimental and selected theoretical charge-density research to medicinal chemistry are reviewed; combining experimental methods from high-resolution small-molecule and macromolecular crystallography with theory proves to be fruitful.

A method is presented for the automatic building of nucleotide chains into electron density which is fast enough to be used in interactive model-building software. Likely nucleotides lying in the vicinity of the current view are located and then grown into connected chains in a fraction of a second. When this development is combined with existing tools, assisted manual model building is as simple as or simpler than for proteins.

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.

Leading scientists set out resource challenge of meeting net zero emissions in the UK by 2050  The Natural History Museum

Compasses at Greenwich Are About to Do Something Not Observed in Over 300 Years  ScienceAlert

London soil pollution worst on former Blitz bomb sites  Chemistry World

Mum feels the 'earth move' beneath her at Plymouth car park  Plymouth Live

Viewpoint: UK government should pump money into computers for science  Science Business

Northampton's first ever earthquake...but did anyone even notice?  Northampton Chronicle and Echo

There was an earthquake in Gwynedd yesterday - but you probably didn't feel the earth move  Daily Post

Geologists discover hundreds of buried valleys throughout Britain  Press and Journal

Lockdown has cut Britain's vibrations, seismologists find  The Guardian

Earthquake rumbles under sea off Norfolk coast | Great Yarmouth News  Great Yarmouth Mercury

Solution structure of β-amylase 2 from Arabidopsis thaliana shows the role of the conserved N-terminus in enzyme tetramer formation.

The crystal and solution SAXS structures of a fragment of human leucocyte common antigen-related protein show that it is less flexible than the homologous proteins tyrosine phosphatase receptors δ and σ.

In the title 1:1 co-crystal [systematic name: 6-chloro­pyridin-2-amine–penta­nedioic acid (1/1)], C5H5ClN2·C5H8O4, the pyridine ring is essentially planar, with a maximum deviation of 0.003 (1) Å. The base and acid mol­ecules are linked via N—H⋯O and O—H⋯N hydrogen bonds, while inversion-related acid mol­ecules are linked via pairs of O—H⋯O hydrogen bonds. These inter­actions together with a C—H⋯O hydrogen bond connect the two components, forming (001) sheets.

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}).

The molecular salt, C23H26N2O2+·Cl−, was obtained from 1-isobutyl-8,9-dimeth­oxy-3-phenyl-5,6-di­hydro­imidazo[5,1-a]iso­quinoline, which was synthesized by cyclo­condensation of α-benzoyl­amino-γ-methyl-N-[2-(3,4-di­meth­oxy­phen­yl)eth­yl]valeramide in the presence of phosphoryl chloride. The tetra­hydro­pyridine ring adopts a twist–boat conformation. In the crystal structure, centrosymmetric dimers are formed by N—H⋯Cl and C—H⋯Cl hydrogen bonds.

In the title compound, C17H18N4O2, the dihedral angle between the pyridine and benzene rings is 55.68 (11)°. In the crystal, N—H⋯N hydrogen bonds link the mol­ecules into [010] chains.

The crystal structure of the benzene monosolvate of the well known organic diphosphite ligand BIPHEPHOS, C46H44O8P2·C6H6, is reported for the first time. Single crystals of BIPHEPHOS were obtained from a benzene solution after layering with n-heptane at room temperature. One specific property of this type of diphosphite structure is the twisting of the biphenyl units. In the crystal, C—H⋯π contacts and π–π stacking inter­actions [centroid-to-centroid distance = 3.8941 (15) Å] are observed.

In the title compound, C31H24Br2Cl2N2O, the dihedral angles subtended by the tert-butyl-phenyl, 4,6-di­chloro­phenol and 4-bromo­phenyl (×2) rings are 70.7 (3), 8.1 (3), 28.1 (3) and 84.2 (3)°, respectively. The orientations of the pendant rings may be related to intra­molecular O—H⋯N and C—H⋯π inter­actions. One of the tert-butyl methyl groups is disordered over two sets of sites in a 0.54 (3):0.46 (3) ratio. In the crystal, a weak C—H⋯π inter­action generates inversion dimers.

The title compound, [Bi(C9H6NS2)3], was prepared by reacting BiCl3 and 2-mercapto-4-phenyl­thia­zole (LH) at room temperature in a stoichiometric ratio of 1:4. The mol­ecular structure reveals a slightly distorted square-pyramidal environment around the BiIII atom. Two of the three monoanionic ligands L− coordinate in an N,S-bidentate mode, while one shows a monodentate mode through an S atom. There are no significant inter­molecular inter­actions present in the crystal.

The tricyclic core in the title compound, C26H34O4Si2, shows disorder of the furan ring and deviates slightly from planarity, with the largest displacement from the least-squares plane [0.166 (2) Å] for the major disordered part of the methine C atom. To this C atom the likewise disordered vinyl group is attached, lying nearly perpendicular to the tricyclic core. In the crystal, mutual C—H⋯π inter­actions between the methine group of the furan ring and the central ring of the tricyclic core of an adjacent mol­ecule lead to inversion-related dimers.

The title hepta­nuclear alkoxido(oxido)vanadium(V) oxide cluster complex, [V7(C10H19O)O17(C18H24N2)3]·CH3CN, was obtained by the reaction of [V8O20(C18H24N2)4] with 4-tert-butyl­cyclo­hexa­nol (mixture of cis and trans) in a mixed CHCl3/CH3CN solvent. The complex has a V7O18N6 core with approximately Cs symmetry, which is composed of two VO4 tetra­hedra, two VO6 octa­hedra and three VO4N2 octa­hedra. In the crystal, these complexes are linked together by weak inter­molecular C—H⋯O hydrogen bonds between the 4,4'-di-tert-butyl-2,2'-bi­pyridine ligand and the V7O18N6 core, forming a one-dimensional network along the c-axis direction. Besides the complex, the asymmetric unit contains one CH3CN solvent mol­ecule. The contribution of other disordered solvent mol­ecules to the scattering was removed using the SQUEEZE option in PLATON [Spek (2015). Acta Cryst. C71, 9–18]. The unknown solvent mol­ecules are not considered in the chemical formula and other crystal data.

The title compound, C52H40N2, is disposed about a centre of inversion and the conformation about the imine bond [1.268 (3) Å] is E. The terminal benzene ring is approximately perpendicular to the central 1,4-di­aza­butadiene mean plane, forming a dihedral angle of 81.2 (3)°. Weak C—H⋯π and π–π [inter-centroid distance = 4.021 (5) Å] inter­actions help to consolidate the packing.

The crystal structure of pirfenidone, C12H11NO [alternative name: 5-methyl-1-phenyl­pyridin-2(1H)-one], an active pharmaceutical ingredient (API) approved in Europe and Japan for the treatment of Idiopathic pulmonary fibrosis (IPF), is reported here for the first time. It was crystallized from toluene by the temperature gradient technique, and crystallizes in the chiral monoclinic space group P21. The phenyl and pyridone rings are inclined to each other by 50.30 (11)°. In the crystal, mol­ecules are linked by C–H⋯O hydrogen bonds involving the same acceptor atom, forming undulating layers lying parallel to the ab plane.

The title compound, C15H13BrO2S, comprises three different substituents bound to a central (and chiral) methine-C atom, i.e. (4-bromo­phen­yl)sulfanyl, benzaldehyde and meth­oxy residues: crystal symmetry generates a racemic mixture. A twist in the mol­ecule is evident about the methine-C—C(carbon­yl) bond as evidenced by the O—C—C—O torsion angle of −20.8 (7)°. The dihedral angle between the bromo­benzene and phenyl rings is 43.2 (2)°, with the former disposed to lie over the oxygen atoms. The most prominent feature of the packing is the formation of helical supra­molecular chains as a result of methyl- and methine-C—H⋯O(carbon­yl) inter­actions. The chains assemble into a three-dimensional architecture without directional inter­actions between them. The nature of the weak points of contacts has been probed by a combination of Hirshfeld surface analysis, non-covalent inter­action plots and inter­action energy calculations. These point to the importance of weaker H⋯H and C—H⋯C inter­actions in the consolidation of the structure.

A new polymorph of the title compound, C10H13NO, was obtained by recrystallization of the commercial product from a water/ethanol mixture (1:1 v/v). Crystals of the previously reported racemic and homochiral forms of 2-phenyl­butyramide were grown from water–aceto­nitrile solution in 1:1 volume ratio [Khrustalev et al. (2014). Cryst. Growth Des. 14, 3360–3369]. While the previously reported racemic and enanti­opure forms of the title compound adopt very similar supra­molecular structures (hydrogen-bonded ribbons), the new racemic polymorph is stabilized by a single N—H⋯O hydrogen bond that links mol­ecules into chains along the c-axis direction with an anti­parallel (centrosymmetric) packing in the crystal. Hirshfeld mol­ecular surface analysis was employed to compare the inter­molecular inter­actions in the polymorphs of the title compound.

The asymmetric unit of the title compound, C14H14O6, a monomeric compound of poly(butyl­ene 2,5-furandi­carboxyl­ate), consists of one half-mol­ecule, the whole all-trans mol­ecule being generated by an inversion centre. In the crystal, the mol­ecules are inter­connected via C—H⋯O inter­actions, forming a mol­ecular sheet parallel to (10overline{2}). The mol­ecular sheets are further linked by C—H⋯π inter­actions.

The title benzo­furan derivatives 2-amino-5-hy­droxy-4-(4-nitro­phen­yl)benzo­furan-3-carboxyl­ate (BF1), C19H18N2O6, and 2-meth­oxy­ethyl 2-amino-5-hy­droxy-4-(4-nitro­phen­yl)benzo­furan-3-carboxyl­ate (BF2), C18H16N2O7, recently attracted attention because of their promising anti­tumoral activity. BF1 crystallizes in the space group Poverline{1}. BF2 in the space group P21/c. The nitro­phenyl group is inclined to benzo­furan moiety with a dihedral angle between their mean planes of 69.2 (2)° in BF1 and 60.20 (6)° in BF2. A common feature in the mol­ecular structures of BF1 and BF2 is the intra­molecular N—H⋯Ocarbon­yl hydrogen bond. In the crystal of BF1, the mol­ecules are linked head-to-tail into a one-dimensional hydrogen-bonding pattern along the a-axis direction. In BF2, pairs of head-to-tail hydrogen-bonded chains of mol­ecules along the b-axis direction are linked by O—H⋯Ometh­oxy hydrogen bonds. In BF1, the butyl group is disordered over two orientations with occupancies of 0.557 (13) and 0.443 (13).

The mol­ecule of the title compound, C27H37NO3, was prepared by [3 + 2] 1,3-dipolar cyclo­addition of 4-n-octyl­phenyl­nitrile oxide and 4-tert-but­oxy­styrene, the latter compound being a very useful inter­mediate to the synthesis of liquid-crystalline materials. In the mol­ecule, the benzene rings of the n-octyloxyphenyl and tert-but­oxy­phenyl groups form dihedral angles of 2.83 (7) and 85.49 (3)°, respectively, with the mean plane of the isoxazoline ring. In the crystal, mol­ecules are linked by weak C—H⋯O hydrogen inter­actions into chains running parallel to the b axis.

The structures of two isomers of the title compound, [RuCl2(C14H12N4)(C2H6OS)2], 2 and 3, are reported. Isomers 2 and 3 are produced by reaction of the pyridyl­triazole ligand 1-benzyl-4-(pyridin-2-yl)-1H-1,2,3-triazole (bpt) (1) with fac-[RuCl2(DMSO-S)3(DMSO-O)]. Reaction in acetone produces ca 95% 2, which is the OC-6-14 isomer, with cis DMSO and trans chlorido ligands, and 5% 3 (the OC-6-32 isomer, with cis DMSO and cis chlorido ligands, and the pyridyl moiety of bpt trans to DMSO). Reaction in refluxing toluene initially forms 2, which slowly isomerizes to 3.

The title compound, hexa­kis­(2-methyl-1H-imidazol-3-ium) hepta­molybdate 2-methyl-1H-imidazole disolvate dihydrate, (C4H7N2)6[Mo7O24]·2C4H6N2·2H2O, was prepared from 2-methyl­imidazole and ammonium hepta­molybdate tetra­hydrate in acid solution. The [Mo7O24]6− hepta­molybdate cluster anion is accompanied by six protonated (C4H7N2)+ 2-methyl­imidazolium cations, two neutral C4H6N2 2-methyl­imidazole mol­ecules and two water mol­ecules of crystallization. The cluster consists of seven distorted MoO6 octa­hedra sharing edges or vertices. In the crystal, the components are linked by N—H⋯N, N—H⋯O, O—H⋯O, N—H⋯(O,O) and O—H⋯(O,O) hydrogen bonds, generating a three-dimensional network. Weak C—H⋯O inter­actions consolidate the packing.

The asymmetric unit of the title 1:1 solvate, C14H14N4O2·C6H6 [systematic name of the oxalamide mol­ecule: N,N'-bis­(pyridin-4-ylmeth­yl)ethanedi­amide], comprises a half mol­ecule of each constituent as each is disposed about a centre of inversion. In the oxalamide mol­ecule, the central C2N2O2 atoms are planar (r.m.s. deviation = 0.0006 Å). An intra­molecular amide-N—H⋯O(amide) hydrogen bond is evident, which gives rise to an S(5) loop. Overall, the mol­ecule adopts an anti­periplanar disposition of the pyridyl rings, and an orthogonal relationship is evident between the central plane and each terminal pyridyl ring [dihedral angle = 86.89 (3)°]. In the crystal, supra­molecular layers parallel to (10overline{2}) are generated owing the formation of amide-N—H⋯N(pyrid­yl) hydrogen bonds. The layers stack encompassing benzene mol­ecules which provide the links between layers via methyl­ene-C—H⋯π(benzene) and benzene-C—H⋯π(pyrid­yl) inter­actions. The specified contacts are indicated in an analysis of the calculated Hirshfeld surfaces. The energy of stabilization provided by the conventional hydrogen bonding (approximately 40 kJ mol−1; electrostatic forces) is just over double that by the C—H⋯π contacts (dispersion forces).

The asymmetric unit of the centrosymmetric title salt solvate, 2C17H17F6N2O+· C4H4O42−·CH3CH2OH, (systematic name: 2-{[2,8-bis­(tri­fluoro­meth­yl)quinolin-4-yl](hy­droxy)meth­yl}piperidin-1-ium butane­dioate ethanol monosolvate) comprises two independent cations, with almost superimposable conformations and each approximating the shape of the letter L, a butane­dioate dianion with an all-trans conformation and an ethanol solvent mol­ecule. In the crystal, supra­molecular chains along the a-axis direction are sustained by charge-assisted hy­droxy-O—H⋯O(carboxyl­ate) and ammonium-N—H⋯O(carboxyl­ate) hydrogen bonds. These are connected into a layer via C—F⋯π(pyrid­yl) contacts and π–π stacking inter­actions between quinolinyl-C6 and –NC5 rings of the independent cations of the asymmetric unit [inter-centroid separations = 3.6784 (17) and 3.6866 (17) Å]. Layers stack along the c-axis direction with no directional inter­actions between them. The analysis of the calculated Hirshfeld surface reveals the significance of the fluorine atoms in surface contacts. Thus, by far the greatest contribution to the surface contacts, i.e. 41.2%, are of the type F⋯H/H⋯F and many of these occur in the inter-layer region. However, these contacts occur at separations beyond the sum of the van der Waals radii for these atoms. It is noted that H⋯H contacts contribute 29.8% to the overall surface, with smaller contributions from O⋯H/H⋯O (14.0%) and F⋯F (5.7%) contacts.

The di-substituted acetyl­ene residue in the title compound, C11H11NO3, is capped at either end by di-methyl­hydroxy and 4-nitro­benzene groups; the nitro substituent is close to co-planar with the ring to which it is attached [dihedral angle = 9.4 (3)°]. The most prominent feature of the mol­ecular packing is the formation, via hy­droxy-O—H⋯O(hy­droxy) hydrogen bonds, of hexa­meric clusters about a site of symmetry overline{3}. The aggregates are sustained by 12-membered {⋯OH}6 synthons and have the shape of a flattened chair. The clusters are connected into a three-dimensional architecture by benzene-C—H⋯O(nitro) inter­actions, involving both nitro-O atoms. The aforementioned inter­actions are readily identified in the calculated Hirshfeld surface. Computational chemistry indicates there is a significant energy, primarily electrostatic in nature, associated with the hy­droxy-O—H⋯O(hy­droxy) hydrogen bonds. Dispersion forces are more important in the other identified but, weaker inter­molecular contacts.