The title hydrazine carbodi­thio­ate, C13H18N2OS2, is constructed about a central and almost planar C2N2S2 chromophore (r.m.s. deviation = 0.0263 Å); the terminal meth­oxy­benzene group is close to coplanar with this plane [dihedral angle = 3.92 (11)°]. The n-butyl group has an extended all-trans conformation [torsion angles S—Cm—Cm—Cm = −173.2 (3)° and Cm—Cm—Cm—Cme = 180.0 (4)°; m = methyl­ene and me = meth­yl]. The most prominent feature of the mol­ecular packing is the formation of centrosymmetric eight-membered {⋯HNCS}2 synthons, as a result of thio­amide-N—H⋯S(thio­amide) hydrogen bonds; these are linked via meth­oxy-C–H⋯π(meth­oxy­benzene) inter­actions to form a linear supra­molecular chain propagating along the a-axis direction. An analysis of the calculated Hirshfeld surfaces and two-dimensional fingerprint plots point to the significance of H⋯H (58.4%), S⋯H/H⋯S (17.1%), C⋯H/H⋯C (8.2%) and O⋯H/H⋯O (4.9%) contacts in the packing. The energies of the most significant inter­actions, i.e. the N—H⋯S and C—H⋯π inter­actions have their most significant contributions from electrostatic and dispersive components, respectively. The energies of two other identified close contacts at close to van der Waals distances, i.e. a thione–sulfur and meth­oxy­benzene–hydrogen contact (occurring within the chains along the a axis) and between methyl­ene-H atoms (occurring between chains to consolidate the three-dimensional architecture), are largely dispersive in nature.

A copper(II) dimer with the deprotonated anion of 2-bromo­nicotinic acid (2-BrnicH), namely, tetrakis(μ-2-bromonicotinato-κ2O:O')bis[aquacopper(­II)](Cu—Cu), [Cu2(H2O)2(C6H3BrNO2)4] or [Cu2(H2O)2(2-Brnic)4], (1), was prepared by the reaction of copper(II) chloride dihydrate and 2-bromo­nicotinic acid in water. The copper(II) ion in 1 has a distorted square-pyramidal coordination environment, achieved by four carboxyl­ate O atoms in the basal plane and the water mol­ecule in the apical position. The pair of symmetry-related copper(II) ions are connected into a centrosymmetric paddle-wheel dinuclear cluster [Cu⋯Cu = 2.6470 (11) Å] via four O,O'-bridging 2-bromo­nicotinate ligands in the syn-syn coordination mode. In the extended structure of 1, the cluster mol­ecules are assembled into an infinite two-dimensional hydrogen-bonded network lying parallel to the (001) plane via strong O—H⋯O and O—H⋯N hydrogen bonds, leading to the formation of various hydrogen-bond ring motifs: dimeric R22(8) and R22(16) loops and a tetra­meric R44(16) loop. The Hirshfeld surface analysis was also performed in order to better illustrate the nature and abundance of the inter­molecular contacts in the structure of 1.

The title compound, C7H3F5INS, a penta­fluoro­sulfanyl (SF5) containing arene, was synthesized from 4-(penta­fluoro­sulfan­yl)benzo­nitrile and lithium tetra­methyl­piperidide following a variation to the standard approach, which features simple and mild conditions that allow direct access to tri-substituted SF5 inter­mediates that have not been demonstrated using previous methods. The mol­ecule displays a planar geometry with the benzene ring in the same plane as its three substituents. It lies on a mirror plane perpendicular to [010] with the iodo, cyano, and the sulfur and axial fluorine atoms of the penta­fluoro­sulfanyl substituent in the plane of the mol­ecule. The equatorial F atoms have symmetry-related counterparts generated by the mirror plane. The penta­fluoro­sulfanyl group exhibits a staggered fashion relative to the ring and the two hydrogen atoms ortho to the substituent. S—F bond lengths of the penta­fluoro­sulfanyl group are unequal: the equatorial bond facing the iodo moiety has a longer distance [1.572 (3) Å] and wider angle compared to that facing the side of the mol­ecules with two hydrogen atoms [1.561 (4) Å]. As expected, the axial S—F bond is the longest [1.582 (5) Å]. In the crystal, in-plane C—H⋯F and N⋯I inter­actions as well as out-of-plane F⋯C inter­actions are observed. According to the Hirshfeld analysis, the principal inter­molecular contacts for the title compound are F⋯H (29.4%), F⋯I (15.8%), F⋯N (11.4%), F⋯F (6.0%), N⋯I (5.6%) and F⋯C (4.5%).

The reaction of [Se8][B12F11NH3]2 with acetone and subsequent crystallization from acetone/diethyl ether yielded the selenium cation [Se(CH2C(O)CH3)3]+ as a by-product, which is stabilized by the weakly coordinating undeca­fluorinated anion [B12F11NH3]−. While attempting to crystallize pure [Se8][B12F11NH3]2, the structure of the isolated product, namely, tris­(2-oxoprop­yl)selenium 1-ammonio­undeca­fluoro­dodeca­borate, was surprising. The cation [Se(CH2C(O)CH3)3]+ represents the first example for a cationic selenium compound with three ketone functional groups located in the β-position with respect to the selenium atom. The cation possesses almost trigonal–pyramidal C3 symmetry and forms hydrogen bonds to the ammonio group of the anion.

The asymmetric unit of the title 1:2 co-crystal, C14H14N4O2·2C7H5ClO2, comprises two half mol­ecules of oxalamide (4LH2), as each is disposed about a centre of inversion, and two mol­ecules of 4-chloro­benzoic acid (CBA), each in general positions. Each 4LH2 mol­ecule has a (+)anti­periplanar conformation with the pyridin-4-yl residues lying to either side of the central, planar C2N2O2 chromophore with the dihedral angles between the respective central core and the pyridyl rings being 68.65 (3) and 86.25 (3)°, respectively, representing the major difference between the independent 4LH2 mol­ecules. The anti conformation of the carbonyl groups enables the formation of intra­molecular amide-N—H⋯O(amide) hydrogen bonds, each completing an S(5) loop. The two independent CBA mol­ecules are similar and exhibit C6/CO2 dihedral angles of 8.06 (10) and 17.24 (8)°, indicating twisted conformations. In the crystal, two independent, three-mol­ecule aggregates are formed via carb­oxy­lic acid-O—H⋯N(pyrid­yl) hydrogen bonding. These are connected into a supra­molecular tape propagating parallel to [100] through amide-N—H⋯O(amide) hydrogen bonding between the independent aggregates and ten-membered {⋯HNC2O}2 synthons. The tapes assemble into a three-dimensional architecture through pyridyl- and methyl­ene-C—H⋯O(carbon­yl) and CBA-C—H⋯O(amide) inter­actions. As revealed by a more detailed analysis of the mol­ecular packing by calculating the Hirshfeld surfaces and computational chemistry, are the presence of attractive and dispersive Cl⋯C=O inter­actions which provide inter­action energies approximately one-quarter of those provided by the amide-N—H⋯O(amide) hydrogen bonding sustaining the supra­molecular tape.

Two new mononuclear metal complexes involving the bidentate Schiff base ligand 2,4,6-trimethyl-N-[(pyridin-2-yl)methyl­idene]aniline (C15H16N2 or PM-TMA), [Mn(NCS)2(PM-TMA)2] (I) and [Ni(NCS)2(PM-TMA)2] (II), were synthesized and their structures determined by single-crystal X-ray diffraction. Although the title compounds crystallize in different crystal systems [triclinic for (I) and monoclinic for (II)], both asymmetric units consist of one-half of the complex mol­ecule, i.e. one metal(II) cation, one PM-TMA ligand, and one N-bound thio­cyanate anion. In both complexes, the metal(II) cation is located on a centre of inversion and adopts a distorted octa­hedral coordination environment defined by four N atoms from two symmetry-related PM-TMA ligands in the equatorial plane and two N atoms from two symmetry-related NCS− anions in a trans axial arrangement. The tri­methyl­benzene and pyridine rings of the PM-TMA ligand are oriented at dihedral angles of 74.18 (7) and 77.70 (12)° for (I) and (II), respectively. The subtle change in size of the central metal cations leads to a different crystal packing arrangement for (I) and (II) that is dominated by weak C—H⋯S, C—H⋯π, and π–π inter­actions. Hirshfeld surface analysis and two-dimensional fingerprint plots were used to qu­antify these inter­molecular contacts, and indicate that the most significant contacts in packing are H⋯H [48.1% for (I) and 54.9% for (II)], followed by H⋯C/C⋯H [24.1% for (I) and 15.7% for (II)], and H⋯S/S⋯H [21.1% for (I) and 21.1% for (II)].

The title compound, C24H27Cl2NOS, contains 1,4-benzo­thia­zine and 2,4-di­chloro­phenyl­methyl­idene units in which the di­hydro­thia­zine ring adopts a screw-boat conformation. In the crystal, inter­molecular C—HBnz⋯OThz (Bnz = benzene and Thz = thia­zine) hydrogen bonds form chains of mol­ecules extending along the a-axis direction, which are connected to their inversion-related counterparts by C—HBnz⋯ClDchlphy (Dchlphy = 2,4-di­chloro­phen­yl) hydrogen bonds and C—HDchlphy⋯π (ring) inter­actions. These double chains are further linked by C—HDchlphy⋯OThz hydrogen bonds, forming stepped layers approximately parallel to (012). The Hirshfeld surface analysis of the crystal structure indicates that the most important contributions for the crystal packing are from H⋯H (44.7%), C⋯H/H⋯C (23.7%), Cl⋯H/H⋯Cl (18.9%), O⋯H/H⋯O (5.0%) and S⋯H/H⋯S (4.8%) inter­actions. Hydrogen-bonding and van der Waals inter­actions are the dominant inter­actions in the crystal packing. Computational chemistry indicates that in the crystal, C—HDchlphy⋯OThz, C—HBnz⋯OThz and C—HBnz⋯ClDchlphy hydrogen-bond energies are 134.3, 71.2 and 34.4 kJ mol−1, respectively. Density functional theory (DFT) optimized structures at the B3LYP/6–311 G(d,p) level are compared with the experimentally determined mol­ecular structure in the solid state. The HOMO–LUMO behaviour was elucidated to determine the energy gap. The two carbon atoms at the end of the nonyl chain are disordered in a 0.562 (4)/0.438 (4) ratio.

In the crystal structure of the title compound, [Fe(NCS)2(C12H9NO)2(CH4O)2], the FeII cations are octa­hedrally coordinated by two N atoms of 4-benzoyl­pyridine ligands, two N atoms of two terminal iso­thio­cyanate anions and two methanol mol­ecules into discrete complexes that are located on centres of inversion. These complexes are linked via inter­molecular O—H⋯O hydrogen bonds between the methanol O—H H atoms and the carbonyl O atoms of the 4-benzoyl­pyridine ligands, forming layers parallel to (101). Powder X-ray diffraction proved that a pure sample was obtained but that this compound is unstable and transforms into an unknown crystalline phase within several weeks. However, the solvent mol­ecules can be removed by heating in a thermobalance, which for the aged sample as well as the title compound leads to the formation of a compound with the composition Fe(NCS)2(4-benzoyl­pyridine)2, which exhibits a powder pattern that is similar to that of Mn(NCS)2(4-benzoyl­pyridine)2.

The title compound, di­aqua­[tris­(2-amino­eth­yl)amine]­nickel(II) hexa­aqua­nickel(II) bis­(sulfate), [Ni(C6H18N4)(H2O)2][Ni(H2O)6](SO4)2 or [Ni(tren)(H2O)2][Ni(H2O)6](SO4)2, consists of two octa­hedral nickel complexes within the same unit cell. These metal complexes are formed from the reaction of [Ni(H2O)6](SO4) and the ligand tris­(2-amino­eth­yl)amine (tren). The crystals of the title compound are purple, different from those of the starting complex [Ni(H2O)6](SO4), which are turquoise. The reaction was performed both in a 1:1 and 1:2 metal–ligand molar ratio, always yielding the co-precipitation of the two types of crystals. The asymmetric unit of the title compound, which crystallizes in the space group Pnma, consists of two half NiII complexes and a sulfate counter-anion. The mononuclear cationic complex [Ni(tren)(H2O)2]2+ comprises an Ni ion, the tren ligand and two water mol­ecules, while the mononuclear complex [Ni(H2O)6]2+ consists of another Ni ion surrounded by six coordinated water mol­ecules. The [Ni(tren)(H2O)2] and [Ni(H2O)6] subunits are connected to the SO42− counter-anions through hydrogen bonding, thus consolidating the crystal structure.

The title compound, C20H36O2·CH3OH [systematic name: (3S)-4-[(S)-3-hy­droxy-3-methyl­pent-4-en-1-yl]-3,4a,8,8-tetra­methyl­deca­hydro­naphthalen-3-ol methanol monosolvate], is a methanol solvate of sclareol, a diterpene oil isolated from the medicinally important medicinal herb Salvia sclarea, commonly known as clary sage. It crystallizes in space group P1 (No. 1) with Z' = 2. The sclareol mol­ecule comprises two trans-fused cyclo­hexane rings, each having an equatorially oriented hydroxyl group, and a 3-methyl­pent-1-en-3-ol side chain. In the crystal, Os—H⋯Os, Os—H⋯Om, Om—H⋯Os and Om—H⋯Om (s = sclareol, m = methanol) hydrogen bonds connect neighboring mol­ecules into infinite [010] chains. The title compound exhibits weak anti-leishmanial activity (IC50 = 66.4 ± 1.0 µM ml−1) against standard miltefosine (IC50 = 25.8 ± 0.2 µM ml−1).

The whole mol­ecule of the cadmium(II) complex, di­iodido­{N,N',N'',N'''-[pyrazine-2,3,5,6-tetra­yltetra­kis­(methyl­ene)]tetra­kis­(N-methyl­aniline)-κ3N2,N1,N6}cadmium(II), [CdI2(C36H40N6)], (I), of the ligand N,N',N'',N'''-[pyrazine-2,3,5,6-tetra­yltetra­kis­(methyl­ene)]tetra­kis­(N-methyl­aniline) (L), is generated by a twofold rotation symmetry; the twofold axis bis­ects the cadmium atom and the nitro­gen atoms of the pyrazine ring. The ligand coordinates in a mono-tridentate manner and the cadmium atom has a fivefold CdN3I2 coordination environment with a distorted shape. In the zinc(II) complex, dichlorido{N,N',N'',N'''-[pyrazine-2,3,5,6-tetra­yltetra­kis­(methyl­ene)]tetra­kis­(N-methyl­aniline)-κ3N2,N1,N6}zinc(II) di­chloro­methane 0.6-solvate, [ZnCl2(C36H40N6)]·0.6CH2Cl2, (II), ligand L also coordinates in a mono-tridentate manner and the zinc atom has a fivefold ZnN3Cl2 coordination environment with a distorted shape. It crystallized as a partial di­chloro­methane solvate. In the crystal of I, the complex mol­ecules are linked by weak C—H⋯I contacts, forming ribbons propagating along [100]. In the crystal of II, the complex mol­ecules are linked by a series of C—H⋯π inter­actions, forming layers lying parallel to the (1overline{1}1) plane. In the crystals of both compounds there are metal–halide⋯π(pyrazine) contacts present. The Hirshfeld analyses confirm the importance of the C—H⋯halide contacts in the crystal packing of both compounds.

The asymmetric unit of the title compound, C23H28O4, comprises two half-mol­ecules, with the other half of each mol­ecule being completed by the application of twofold rotation symmetry. The two completed mol­ecules both have a V-shaped appearance but differ in their conformations. In the crystal, each independent mol­ecule forms chains extending parallel to the b axis with its symmetry-related counterparts through C—H⋯π(ring) inter­actions. Hirshfeld surface analysis of the crystal structure indicates that the most important contributions for the crystal packing are from H⋯H (65.4%), H⋯C/C⋯H (21.8%) and H⋯O/O⋯H (12.3%) inter­actions. Optimized structures using density functional theory (DFT) at the B3LYP/6–311 G(d,p) level are compared with the experimentally determined mol­ecular structures in the solid state. The HOMO–LUMO behaviour was elucidated to determine the energy gap.

In the title mol­ecule, C12H13N3O2S, the benzo­thia­zine moiety is slightly non-planar, with the imidazolidine portion twisted only a few degrees out of the mean plane of the former. In the crystal, a layer structure parallel to the bc plane is formed by a combination of O—HHydethy⋯NThz hydrogen bonds and weak C—HImdz⋯OImdz and C—HBnz⋯OImdz (Hydethy = hy­droxy­ethyl, Thz = thia­zole, Imdz = imidazolidine and Bnz = benzene) inter­actions, together with C—HImdz⋯π(ring) and head-to-tail slipped π-stacking [centroid-to-centroid distances = 3.6507 (7) and 3.6866 (7) Å] inter­actions between thia­zole rings. The Hirshfeld surface analysis of the crystal structure indicates that the most important contributions for the crystal packing are from H⋯H (47.0%), H⋯O/O⋯H (16.9%), H⋯C/C⋯H (8.0%) and H⋯S/S⋯H (7.6%) inter­actions. Hydrogen bonding and van der Waals inter­actions are the dominant inter­actions in the crystal packing. Computational chemistry indicates that in the crystal, C—H⋯N and C—H⋯O hydrogen-bond energies are 68.5 (for O—HHydethy⋯NThz), 60.1 (for C—HBnz⋯OImdz) and 41.8 kJ mol−1 (for C—HImdz⋯OImdz). Density functional theory (DFT) optimized structures at the B3LYP/6–311 G(d,p) level are compared with the experimentally determined mol­ecular structure in the solid state.

The crystal structures of tris­[9,9-dihexyl-2-(5-meth­oxy­pyridin-2-yl-κN)-9H-fluoren-3-yl-κC3]iridium pentane monosolvate, [Ir(C31H38NO)3]·C5H12, (I), di-μ2-chlorido-bis­{bis­[2-(5-fluoro­pyridin-2-yl)-9,9-dihexyl-9H-fluoren-3-yl]iridium} pentane 0.3-solvate, [Ir2(C30H35FN)4Cl2]·0.3C5H12, (II), di-μ2-cyanato-bis­{bis­[9,9-dihexyl-2-(5-meth­oxy­pyridin-2-yl)-9H-fluoren-1-yl]iridium} pentane monosolvate, [Ir2(C31H38NO)4(NCO)2(NCO)2]·C5H12, (III), and {μ-N,N'-bis­[3,5-bis­(tri­fluoro­meth­yl)phen­yl]oxamidato}bis(bis{2-[4-(2,4,6-trimethylphenyl)pyridin-2-yl]phenyl-κ2C1,N'}iridium)–chloro­benzene–pentane (1/2.3/0.4), [Ir2(C20H19N)4(C18H6F12N2O2)]·2.3C6H5Cl·0.4C5H12, (IV), synthesized in the quest for organic light-emitting devices, were determined. The bis-μ2-chloro and bis-μ2-cyanato complexes have ΔΔ and ΛΛ configurations of the distorted octa­hedral Ir centres in racemic crystals, whereas the oxamido complex has a centrosymmetric (meso) structure with the ΔΛ configuration. The bridging oxamido moiety has a nearly planar anti geometry. All structures show substantial disorder of both host mol­ecules and solvents of crystallization.

In the title compound, [Cu(C16H8Br3N2O)2]·C2H6OS, the CuII atom is tetra­coordinated in a square-planar coordination, being surrounded by two N atoms and two O atoms from two N,O-bidentate (E)-1-[(2,4,6-tri­bromo­phen­yl)diazen­yl]naphthalen-2-olate ligands. The two N atoms and two O atoms around the metal center are trans to each other, with an O—Cu—O bond angle of 177.90 (16)° and a N—Cu—N bond angle of 177.8 (2)°. The average distances between the CuII atom and the coordinated O and N atoms are 1.892 (4) and 1.976 (4) Å, respectively. In the crystal, complexes are linked by C—H⋯O hydrogen bonds and by π–π inter­actions involving adjacent naphthalene ring systems [centroid–centroid distance = 3.679 (4) Å]. The disordered DMSO mol­ecules inter­act weakly with the complex mol­ecules, being positioned in the voids left by the packing arrangement of the square-planar complexes. The DMSO solvent mol­ecule is disordered over two positions with occupancies of 0.70 and 0.30.

The central thia­zolidine ring of the title salt, C16H16N3S+·Br−, adopts an envelope conformation, with the C atom bearing the phenyl ring as the flap atom. In the crystal, the cations and anions are linked by N—H⋯Br hydrogen bonds, forming chains parallel to the b-axis direction. Hirshfeld surface analysis and two-dimensional fingerprint plots indicate that the most important contributions to the crystal packing are from H⋯H (46.4%), C⋯H/H⋯C (18.6%) and H⋯Br/Br⋯H (17.5%) inter­actions.

A new conjugated carbazole chalcone compound, (E)-3-[4-(9,9a-di­hydro-8aH-carbazol-9-yl)phen­yl]-1-(4-nitro­phen­yl)prop-2-en-1-one (CPNC), C27H18N2O3, was synthesized using a Claisen–Schmidt condensation reaction. CPNC crystallizes in the monoclinic non-centrosymmetric space group Cc and adopts an s-cis conformation with respect to the ethyl­enic double bonds (C=O and C=C). The crystal packing features C—H⋯O and C—H⋯π inter­actions whose percentage contribution was qu­anti­fied by Hirshfeld surface analysis. Quantum chemistry calculations including geometrical optimization and mol­ecular electrostatic potential (MEP) were analysed by density functional theory (DFT) with a B3LYP/6–311 G++(d,p) basis set.

In the title compound, C22H27NO, the piperidine ring adopts a chair conformation. The dihedral angles between the mean plane of the piperidine ring and the phenyl rings are 89.78 (7) and 48.30 (8)°. In the crystal, mol­ecules are linked into chains along the b-axis direction by C—H⋯O hydrogen bonds. The DFT/B3LYP/6–311 G(d,p) method was used to determine the HOMO–LUMO energy levels. The mol­ecular electrostatic potential surfaces were investigated by Hirshfeld surface analysis and two-dimensional fingerprint plots were used to analyse the inter­molecular inter­actions in the mol­ecule.

The two new tetra­kis-substituted pyrazines, 1,1',1'',1'''-(pyrazine-2,3,5,6-tetra­yl) tetra­kis­(N,N-di­methyl­methanamine), C16H32N6, (I) and N,N',N'',N'''-[pyrazine-2,3,5,6-tetra­yltetra­kis­(methyl­ene)]tetra­kis­(N-methyl­aniline), C36H40N6, (II), both crystallize with half a mol­ecule in the asymmetric unit; the whole mol­ecules are generated by inversion symmetry. There are weak intra­molecular C—H⋯N hydrogen bonds present in both mol­ecules and in (II) the pendant N-methyl­aniline rings are linked by a C—H⋯π inter­action. The degredation product, N,N'-[(6-phenyl-6,7-di­hydro-5H-pyrrolo­[3,4-b]pyrazine-2,3-di­yl)bis(methyl­ene)]bis­(N-methyl­aniline), C28H29N5, (III), was obtained several times by reacting (II) with different metal salts. Here, the 6-phenyl ring is almost coplanar with the planar pyrrolo­[3,4-b]pyrazine unit (r.m.s. deviation = 0.029 Å), with a dihedral angle of 4.41 (10)° between them. The two N-meth­yl­aniline rings are inclined to the planar pyrrolo­[3,4-b]pyrazine unit by 88.26 (10) and 89.71 (10)°, and to each other by 72.56 (13)°. There are also weak intra­molecular C—H⋯N hydrogen bonds present involving the pyrazine ring and the two N-methyl­aniline groups. In the crystal of (I), there are no significant inter­molecular contacts present, while in (II) mol­ecules are linked by a pair of C—H⋯π inter­actions, forming chains along the c-axis direction. In the crystal of (III), mol­ecules are linked by two pairs of C—H⋯π inter­actions, forming inversion dimers, which in turn are linked by offset π–π inter­actions [inter­centroid distance = 3.8492 (19) Å], forming ribbons along the b-axis direction.

In the crystal of the title Schiff base compound, C13H9ClN2O2, [CNBA; systematic name: (E)-N-(4-chloro­phen­yl)-1-(4-nitro­phen­yl)methanimine], the CNBA mol­ecule shows whole-mol­ecule disorder (occupancy ratio 0.65:0.35), with the disorder components related by a twofold rotation about the shorter axis of the mol­ecule. The aromatic rings are inclined to each other by 39.3 (5)° in the major component and by 35.7 (9)° in the minor component. In the crystal, C—H⋯O hydrogen bonds predominate in linking the major components, while weak C—H⋯Cl inter­actions predominate in linking the minor components. The result is the formation of corrugated layers lying parallel to the ac plane. The crystal packing was analysed using Hirshfeld surface analysis and compared with related structures.

Two polymorphs of the title compound, C19H16N2O3, were obtained from ethano­lic (polymorph I) and methano­lic solutions (polymorph II), respectively. Both polymorphs crystallize in the monoclinic system with four formula units per cell and a complete mol­ecule in the asymmetric unit. The main difference between the mol­ecules of (I) and (II) is the reversed position of the hy­droxy group of the carb­oxy­lic function. All other conformational features are found to be similar in the two mol­ecules. The different orientation of the OH group results in different hydrogen-bonding schemes in the crystal structures of (I) and (II). Whereas in (I) inter­molecular O—H⋯O hydrogen bonds with the pyridazinone carbonyl O atom as acceptor generate chains with a C(7) motif extending parallel to the b-axis direction, in the crystal of (II) pairs of inversion-related O—H⋯O hydrogen bonds with an R22(8) ring motif between two carb­oxy­lic functions are found. The inter­molecular inter­actions in both crystal structures were analysed using Hirshfeld surface analysis and two-dimensional fingerprint plots.

The asymmetric unit of the title compound, C10H11NO4, which was synthesized via nitration reaction of eugenol (4-allyl-2-meth­oxy­phenol) with a mixture of nitric acid and sulfuric acid, consists of three independent mol­ecules of similar geometry. Each mol­ecule displays an intra­molecular hydrogen bond involving the hydroxide and the nitro group forming an S(6) motif. The crystal cohesion is ensured by inter­molecular C—H⋯O hydrogen bonds in addition to π–π stacking inter­actions between the aromatic rings [centroid–centroid distances = 3.6583 (17)–4.0624 (16) Å]. The Hirshfeld surface analysis and the two-dimensional fingerprint plots show that H⋯H (39.6%), O⋯H/H⋯O (37.7%), C⋯H/H⋯C (12.5%) and C⋯C (4%) are the most important contributors towards the crystal packing.

The title compound, C15H14N2O2, consists of pyrrole and benzodiazepine units linked to a propargyl moiety, where the pyrrole and diazepine rings adopt half-chair and boat conformations, respectively. The absolute configuration was assigned on the the basis of l-proline, which was used in the synthesis of benzodiazepine. In the crystal, weak C—HBnz⋯ODiazp and C—HProprg⋯ODiazp (Bnz = benzene, Diazp = diazepine and Proprg = proparg­yl) hydrogen bonds link the mol­ecules into two-dimensional networks parallel to the bc plane, enclosing R44(28) ring motifs, with the networks forming oblique stacks along the a-axis direction. The Hirshfeld surface analysis of the crystal structure indicates that the most important contributions for the crystal packing are from H⋯H (49.8%), H⋯C/C⋯H (25.7%) and H⋯O/O⋯H (20.1%) inter­actions. Hydrogen bonding and van der Waals inter­actions are the dominant inter­actions in the crystal packing. Computational chemistry indicates that in the crystal, C—H⋯O hydrogen-bond energies are 38.8 (for C—HBnz⋯ODiazp) and 27.1 (for C—HProprg⋯ODiazp) kJ mol−1. Density functional theory (DFT) optimized structures at the B3LYP/6–311 G(d,p) level are compared with the experimentally determined mol­ecular structure in the solid state. The HOMO–LUMO behaviour was elucidated to determine the energy gap.

In the title compound, C10H8N8·2H2O or H2bmtz·2H2O [bmtz = 3,6-bis­(2'-pyrimid­yl)-1,2,4,5-tetra­zine], the asymmetric unit consists of one-half mol­ecule of H2bmtz and one water mol­ecule, the whole H2bmtz mol­ecule being generated by a crystallographic twofold rotation axis passing through the middle point of the 1,4-di­hydro-1,2,4,5-tetra­zine moiety. In the crystal, N—H⋯O, N—H⋯N, O—H⋯O hydrogen bonds and aromatic π–π stacking inter­actions link the components into a three-dimensional supra­molecular network. Hirshfeld surface analysis was used to further investigate the inter­molecular inter­actions in the crystal structure.

In the title mol­ecular salt, 1,3-dimethyl-2,6-dioxo-2,3,6,7-tetra­hydro-1H-purin-9-ium aqua­tri­chlorido­zincate(II), (C7H9N4O2)[ZnCl3(H2O)], the fused ring system of the cation is close to planar, with the largest deviation from the mean plane being 0.037 (3) Å. In the complex anion, the ZnII cation is coordinated by three chloride ions and one oxygen atom from the water ligand in a distorted tetra­hedral geometry. In the crystal, inversion dimers between pairs of cations linked by pairwise N—H⋯O hydrogen bonds generate R22(10) rings. The anions are linked into dimers by pairs of O—H⋯Cl hydrogen bonds and the respective dimers are linked by O—H⋯O and N—H⋯Cl hydrogen bonds. Together, these generate a three-dimensional supra­molecular network. Hirshfeld surfaces were generated to gain further insight into the packing.

The redetermined structure [for the previous study, see: Godfrey & Waters (1975). Cryst. Struct. Commun. 4, 5–8] of ammonium μ-oxido-μ-[1,5,6-tri­hydroxy­hexane-2,3,4-tris­(olato)]bis­[dioxidomolybdenum(V)] monohydrate, NH4[Mo2(C6H11O6)O5]·H2O, was obtained from an attempt to prepare a glutamic acid complex from the [Co2Mo10H4O38]6− anion. Subsequent study indicated the complex arose from a substantial impurity of mannitol in the glutamic acid sample used. All hydrogen atoms have been located in the present study and the packing displays N—H⋯O, O—H⋯O and C—H⋯O hydrogen bonds. A Hirshfeld surface analysis was also performed.

In the title compound, C9H10ClNOS, the amide functional group –C(=O)NH– adopts a trans conformation with the four atoms nearly coplanar. This conformation promotes the formation of a C(4) hydrogen-bonded chain propagating along the [010] direction. The central part of the mol­ecule, including the six-membered ring, the S and N atoms, is fairly planar (r.m.s. deviation of 0.014). The terminal methyl group and the C(=O)CH2 group are slightly deviating out-of-plane while the terminal Cl atom is almost in-plane. Hirshfeld surface analysis of the title compound suggests that the most significant contacts in the crystal are H⋯H, H⋯Cl/Cl⋯H, H⋯C/C⋯H, H⋯O/O⋯H and H⋯S/S⋯H. π–π inter­actions between inversion-related mol­ecules also contribute to the crystal packing. DFT calculations have been performed to optimize the structure of the title compound using the CAM-B3LYP functional and the 6–311 G(d,p) basis set. The theoretical absorption spectrum of the title compound was calculated using the TD–DFT method. The analysis of frontier orbitals revealed that the π–π* electronic transition was the major contributor to the absorption peak in the electronic spectrum.

A one-dimensional nickel(II) coordination polymer with the mixed ligands 6-fluoro­nicotinate (6-Fnic) and 4,4'-bi­pyridine (4,4'-bpy), namely, catena-poly[[di­aqua­bis­(6-fluoro­pyridine-3-carboxyl­ato-κO)nickel(II)]-μ-4,4'-bi­pyri­dine-κ2N:N'] trihydrate], {[Ni(6-Fnic)2(4,4'-bpy)(H2O)2]·3H2O}n, (1), was prepared by the reaction of nickel(II) sulfate hepta­hydrate, 6-fluoro­nicotinic acid (C6H4FNO2) and 4,4'-bi­pyridine (C10H8N2) in a mixture of water and ethanol. The nickel(II) ion in 1 is octa­hedrally coordinated by the O atoms of two water mol­ecules, two O atoms from O-monodentate 6-fluoro­nicotinate ligands and two N atoms from bridging 4,4'-bi­pyridine ligands, forming a trans isomer. The bridging 4,4'-bi­pyridine ligands connect symmetry-related nickel(II) ions into infinite one-dimensional polymeric chains running in the [1overline{1}0] direction. In the extended structure of 1, the polymeric chains and lattice water mol­ecules are connected into a three-dimensional hydrogen-bonded network via strong O—H⋯O and O—H⋯N hydrogen bonds, leading to the formation of distinct hydrogen-bond ring motifs: octa­meric R88(24) and hexa­meric R86(16) loops.

The asymmetric unit of the title compound, C5H7N2O+·C4H4NO4S−, contains one cation and one anion. The 6-methyl-2,2,4-trioxo-2H,4H-1,2,3-oxa­thia­zin-3-ide anion adopts an envelope conformation with the S atom as the flap. In the crystal, the anions and cations are held together by N—H⋯O, N—H⋯N, O—H⋯O and C—H⋯O hydrogen bonds, thus forming a three-dimensional structure. The Hirshfeld surface analysis and fingerprint plots reveal that the crystal packing is dominated by O⋯H/H⋯O (43.1%) and H⋯H (24.2%) contacts.

The title compound, C17H12O4, was synthesized from the dye alizarin. The dihedral angle between the mean plane of the anthra­quinone ring system (r.m.s. deviation = 0.039 Å) and the dioxepine ring is 16.29 (8)°. In the crystal, the mol­ecules are linked by C—H⋯O hydrogen bonds, forming sheets lying parallel to the ab plane. The sheets are connected through π–π and C=O⋯π inter­actions to generate a three-dimensional supra­molecular network. Hirshfeld surface analysis was used to investigate inter­molecular inter­actions in the solid-state: the most important contributions are from H⋯H (43.0%), H⋯O/O⋯H (27%), H⋯C/C⋯H (13.8%) and C⋯C (12.4%) contacts.

In the fused ring system of the title compound, C32H37NO4, the central di­hydro­pyridine ring adopts a flattened boat conformation, the mean and maximum deviations of the di­hydro­pyridine ring being 0.1429 (2) and 0.2621 (2) Å, respectively. The two cyclo­hexenone rings adopt envelope conformations with the tetra­substituted C atoms as flap atoms. The benzene and phenyl rings form dihedral angles of 85.81 (2) and 88.90 (2)°, respectively, with the mean plane of the di­hydro­pyridine ring. In the crystal, mol­ecules are linked via an O—H⋯O hydrogen bond, forming a helical chain along the b-axis direction. A Hirshfeld surface analysis indicates that the most important contributions to the crystal packing are from H⋯H (65.2%), O⋯H/H⋯O (18.8%) and C⋯H/H⋯C (13.9%) contacts. Quantum chemical calculations for the frontier mol­ecular orbitals were undertake to determine the chemical reactivity of the title compound.

The title compound, C19H16ClNO3S, consists of chloro­phenyl methyl­idene and di­hydro­benzo­thia­zine units linked to an acetate moiety, where the thia­zine ring adopts a screw-boat conformation. In the crystal, two sets of weak C—HPh⋯ODbt (Ph = phenyl and Dbt = di­hydro­benzo­thia­zine) hydrogen bonds form layers of mol­ecules parallel to the bc plane. The layers stack along the a-axis direction with inter­calation of the ester chains. The crystal studied was a two component twin with a refined BASF of 0.34961 (5). The Hirshfeld surface analysis of the crystal structure indicates that the most important contributions to the crystal packing are from H⋯H (37.5%), H⋯C/C⋯H (24.6%) and H⋯O/O⋯H (16.7%) inter­actions. Hydrogen-bonding and van der Waals inter­actions are the dominant inter­actions in the crystal packing. Computational chemistry indicates that in the crystal, C—HPh⋯ODbt hydrogen bond energies are 38.3 and 30.3 kJ mol−1. Density functional theory (DFT) optimized structures at the B3LYP/ 6–311 G(d,p) level are compared with the experimentally determined mol­ecular structure in the solid state. The HOMO–LUMO behaviour was elucidated to determine the energy gap. Moreover, the anti­bacterial activity of the title compound has been evaluated against gram-positive and gram-negative bacteria.

The title complexes, (η4-cyclo­octa-1,5-diene)bis­(1,3-di­methyl­imidazol-2-yl­idene)iridium(I) iodide, [Ir(C5H8N2)2(C8H12)]I, (1) and (η4-cyclo­octa-1,5-di­ene)bis­(1,3-di­ethyl­imidazol-2-yl­idene)iridium(I) iodide, [Ir(C7H12N2)2(C8H12)]I, (2), were prepared using a modified literature method. After carrying out the oxidative addition of the amino acid l-proline to [Ir(COD)(IMe)2]I in water and slowly cooling the reaction to room temperature, a suitable crystal of 1 was obtained and analyzed by single-crystal X-ray diffraction at 100 K. Although this crystal structure has previously been reported in the Pbam space group, it was highly disordered and precise atomic coordinates were not calculated. A single crystal of 2 was also obtained by heating the complex in water and letting it slowly cool to room temperature. Complex 1 was found to crystallize in the monoclinic space group C2/m, while 2 crystallizes in the ortho­rhom­bic space group Pccn, both with Z = 4.

The title centrosymmetric NiII complex, [Ni(NCS)2(C15H22N2O2)2], crystallizes with one half mol­ecule in the asymmetric unit of the monoclinic unit cell. The complex adopts an octa­hedral coordination geometry with two mutually trans benzyl-2-(heptan-4-yl­idene)hydrazine-1-carboxyl­ate ligands in the equatorial plane with the axial positions occupied by N-bound thio­cyanato ligands. The overall conformation of the mol­ecule is also affected by two, inversion-related, intra­molecular C—H⋯O hydrogen bonds. The crystal structure features N—H⋯S, C—H⋯S and C—H⋯N hydrogen bonds together with C—H⋯π contacts that stack the complexes along the b-axis direction. The packing was further explored by Hirshfeld surface analysis. The thermal properties of the complex were also investigated by simultaneous TGA–DTA analyses.

The title compound, C18H16N2O2, consists of perimidine and meth­oxy­phenol units, where the tricyclic perimidine unit contains a naphthalene ring system and a non-planar C4N2 ring adopting an envelope conformation with the NCN group hinged by 47.44 (7)° with respect to the best plane of the other five atoms. In the crystal, O—HPhnl⋯NPrmdn and N—HPrmdn⋯OPhnl (Phnl = phenol and Prmdn = perimidine) hydrogen bonds link the mol­ecules into infinite chains along the b-axis direction. Weak C—H⋯π inter­actions may further stabilize the crystal structure. The Hirshfeld surface analysis of the crystal structure indicates that the most important contributions for the crystal packing are from H⋯H (49.0%), H⋯C/C⋯H (35.8%) and H⋯O/O⋯H (12.0%) inter­actions. Hydrogen bonding and van der Waals inter­actions are the dominant inter­actions in the crystal packing. Computational chemistry indicates that in the crystal, the O—HPhnl⋯NPrmdn and N—HPrmdn⋯OPhnl hydrogen-bond energies are 58.4 and 38.0 kJ mol−1, respectively. Density functional theory (DFT) optimized structures at the B3LYP/ 6–311 G(d,p) level are compared with the experimentally determined mol­ecular structure in the solid state. The HOMO–LUMO behaviour was elucidated to determine the energy gap.

The asymmetric unit of the title compound, C22H31NO3, comprises of one mol­ecule. The mol­ecule is not planar, with the carboxyl­ate ester group inclined by 33.47 (4)° to the heterocyclic ring. Individual mol­ecules are linked by aromaticC—H⋯Ocarbon­yl hydrogen bonds into chains running parallel to [001]. Slipped π–π stacking inter­actions between quinoline moieties link these chains into layers extending parallel to (100). Hirshfeld surface analysis, two-dimensional fingerprint plots and mol­ecular electrostatic potential surfaces were used to qu­antify the inter­molecular inter­actions present in the crystal, indicating that the most important contributions for the crystal packing are from H⋯H (72%), O⋯H/H⋯O (14.5%) and C⋯H/H⋯C (5.6%) inter­actions.

The title compound, C21H23F2NO, consists of two fluoro­phenyl groups and one butyl group equatorially oriented on a piperidine ring, which adopts a chair conformation. The dihedral angle between the mean planes of the phenyl rings is 72.1 (1)°. In the crystal, N—H⋯O and weak C—H⋯F inter­actions, which form R22[14] motifs, link the mol­ecules into infinite C(6) chains propagating along [001]. A weak C—H⋯π inter­action is also observed. A Hirshfeld surface analysis of the crystal structure indicates that the most significant contributions to the crystal packing are from H⋯H (53.3%), H⋯C/C⋯H (19.1%), H⋯F/F⋯H (15.7%) and H⋯O/O⋯H (7.7%) contacts. Density functional theory geometry-optimized calculations were compared to the experimentally determined structure in the solid state and used to determine the HOMO–LUMO energy gap and compare it to the UV–vis experimental spectrum.

The X-ray crystal structure of the title phthalazin-1-one derivative, C17H16N2O3S {systematic name: 2-[(2,4,6-tri­methyl­benzene)­sulfon­yl]-1,2-di­hydro­phthalazin-1-one}, features a tetra­hedral sulfoxide-S atom, connected to phthalazin-1-one and mesityl residues. The dihedral angle [83.26 (4)°] between the organic substituents is consistent with the mol­ecule having the shape of the letter V. In the crystal, phthalazinone-C6-C—H⋯O(sulfoxide) and π(phthalazinone-N2C4)–π(phthalazinone-C6) stacking [inter-centroid distance = 3.5474 (9) Å] contacts lead to a linear supra­molecular tape along the a-axis direction; tapes assemble without directional inter­actions between them. The analysis of the calculated Hirshfeld surfaces confirm the importance of the C—H⋯O and π-stacking inter­actions but, also H⋯H and C—H⋯C contacts. The calculation of the inter­action energies indicate the importance of dispersion terms with the greatest energies calculated for the C—H⋯O and π-stacking inter­actions.

The title compound, C24H30Br2N4O2, consists of a 2-(4-nitro­phen­yl)-4H-imidazo[4,5-b]pyridine entity with a 12-bromo­dodecyl substituent attached to the pyridine N atom. The middle eight-carbon portion of the side chain is planar to within 0.09 (1) Å and makes a dihedral angle of 21.9 (8)° with the mean plane of the imidazolo­pyridine moiety, giving the mol­ecule a V-shape. In the crystal, the imidazolo­pyridine units are associated through slipped π–π stacking inter­actions together with weak C—HPyr⋯ONtr and C—HBrmdc­yl⋯ONtr (Pyr = pyridine, Ntr = nitro and Brmdcyl = bromo­dodec­yl) hydrogen bonds. The 12-bromo­dodecyl chains overlap with each other between the stacks. The terminal –CH2Br group of the side chain shows disorder over two resolved sites in a 0.902 (3):0.098 (3) ratio. Hirshfeld surface analysis indicates that the most important contributions for the crystal packing are from H⋯H (48.1%), H⋯Br/Br⋯H (15.0%) and H⋯O/O⋯H (12.8%) inter­actions. The optimized mol­ecular structure, using density functional theory at the B3LYP/ 6–311 G(d,p) level, is compared with the experimentally determined structure in the solid state. The HOMO–LUMO behaviour was elucidated to determine the energy gap.

In the title compound, C21H15N2+·C7H5O2−, 2-phenyl-1H-phenanthro[9,10-d]imidazole and benzoic acid form an ion pair complex. The system is consolidated by hydrogen bonds along with π–π inter­actions and N—H⋯π inter­actions between the constituent units. For a better understanding of the crystal structure and inter­molecular inter­actions, a Hirshfeld surface analysis was performed.

The title compound, C22H17NO2·C3H7NO, was synthesized by condensation of an aromatic aldehyde with a secondary amine and subsequent reduction. It was crystallized from a di­methyl­formamide solution as a monosolvate, C22H17NO2·C3H7NO. The aromatic mol­ecule is non-planar with a dihedral angle between the mean planes of the aniline moiety and the methyl anthracene moiety of 81.36 (8)°. The torsion angle of the Car­yl—CH2—NH—Car­yl backbone is 175.9 (2)°. The crystal structure exhibits a three-dimensional supra­molecular network, resulting from hydrogen-bonding inter­actions between the carb­oxy­lic OH group and the solvent O atom as well as between the amine functionality and the O atom of the carb­oxy­lic group and additional C—H⋯π inter­actions. Hirshfeld surface analysis was performed to qu­antify the inter­molecular inter­actions.

In the title compound, C25H20O2, the central cyclo­hexenone ring adopts an envelope conformation. The mean plane of the cyclo­hexenone ring makes dihedral angles of 87.66 (11) and 23.76 (12)°, respectively, with the two attached phenyl rings, while it is inclined by 69.55 (11)° to the phenyl ring of the benzoyl group. In the crystal, the mol­ecules are linked by C—H⋯O and C—H⋯π inter­actions, forming a three-dimensional network.

The title compound, C19H17ClN4O2, was obtained via a two-step synthesis involving the enol-mediated click Dimroth reaction of 4-azido­anisole with methyl 3-cyclo­propyl-3-oxo­propano­ate leading to the 5-cyclo­propyl-1-(4-meth­oxy­phen­yl)-1H-1,2,3-triazole-4-carb­oxy­lic acid and subsequent acid amidation with 4-chloro­aniline by 1,1'-carbonyl­diimidazole (CDI). It crystallizes in space group P21/n, with one mol­ecule in the asymmetric unit. In the extended structure, two mol­ecules arranged in a near coplanar fashion relative to the triazole ring planes are inter­connected by N—H⋯N and C—H⋯N hydrogen bonds into a homodimer. The formation of dimers is a consequence of the above inter­action and the edge-to-face stacking of aromatic rings, which are turned by 58.0 (3)° relative to each other. The dimers are linked by C—H⋯O inter­actions into ribbons. DFT calculations demonstrate that the frontier mol­ecular orbitals are well separated in energy and the HOMO is largely localized on the 4-chloro­phenyl amide motif while the LUMO is associated with aryl­triazole grouping. A Hirshfeld surface analysis was performed to further analyse the inter­molecular inter­actions.

In this work, two methods of high-resolution X-ray data refinement: multipole refinement (MM) and Hirshfeld atom refinement (HAR) – together with X-ray wavefunction refinement (XWR) – are applied to investigate the refinement of positions and anisotropic thermal motion of hydrogen atoms, experiment-based reconstruction of electron density, refinement of anharmonic thermal vibrations, as well as the effects of excluding the weakest reflections in the refinement. The study is based on X-ray data sets of varying quality collected for the crystals of four quinoline derivatives with Cl, Br, I atoms and the -S-Ph group as substituents. Energetic investigations are performed, comprising the calculation of the energy of intermolecular interactions, cohesive and geometrical relaxation energy. The results obtained for experimentally derived structures are verified against the values calculated for structures optimized using dispersion-corrected periodic density functional theory. For the high-quality data sets (the Cl and -S-Ph compounds), both MM and XWR could be successfully used to refine the atomic displacement parameters and the positions of hydrogen atoms; however, the bond lengths obtained with XWR were more precise and closer to the theoretical values. In the application to the more challenging data sets (the Br and I compounds), only XWR enabled free refinement of hydrogen atom geometrical parameters, nevertheless, the results clearly showed poor data quality. For both refinement methods, the energy values (intermolecular interactions, cohesive and relaxation) calculated for the experimental structures were in similar agreement with the values associated with the optimized structures – the most significant divergences were observed when experimental geometries were biased by poor data quality. XWR was found to be more robust in avoiding incorrect distortions of the reconstructed electron density as a result of data quality issues. Based on the problem of anharmonic thermal motion refinement, this study reveals that for the most correct interpretation of the obtained results, it is necessary to use the complete data set, including the weak reflections in order to draw conclusions.

In fungi, the mitochondrial respiratory chain complexes (complexes I–IV) are responsible for oxidative phosphorylation, as in higher eukaryotes. Cryo-EM was used to identify a 200 kDa membrane protein from Neurospora crassa in lipid nanodiscs as cytochrome c oxidase (complex IV) and its structure was determined at 5.5 Å resolution. The map closely resembles the cryo-EM structure of complex IV from Saccharomyces cerevisiae. Its ten subunits are conserved in S. cerevisiae and Bos taurus, but other transmembrane subunits are missing. The different structure of the Cox5a subunit is typical for fungal complex IV and may affect the interaction with complex III in a respiratory supercomplex. Additional density was found between the matrix domains of the Cox4 and Cox5a subunits that appears to be specific to N. crassa.

Ependymin was first discovered as a predominant protein in brain extracellular fluid in fish and was suggested to be involved in functions mostly related to learning and memory. Orthologous proteins to ependymin called ependymin-related proteins (EPDRs) have been found to exist in various tissues from sea urchins to humans, yet their functional role remains to be revealed. In this study, the structures of EPDR1 from frog, mouse and human were determined and analyzed. All of the EPDR1s fold into a dimer using a monomeric subunit that is mostly made up of two stacking antiparallel β-sheets with a curvature on one side, resulting in the formation of a deep hydrophobic pocket. All six of the cysteine residues in the monomeric subunit participate in the formation of three intramolecular disulfide bonds. Other interesting features of EPDR1 include two asparagine residues with glycosylation and a Ca2+-binding site. The EPDR1 fold is very similar to the folds of bacterial VioE and LolA/LolB, which also use a similar hydrophobic pocket for their respective functions as a hydrophobic substrate-binding enzyme and a lipoprotein carrier, respectively. A further fatty-acid binding assay using EPDR1 suggests that it indeed binds to fatty acids, presumably via this pocket. Additional interactome analysis of EPDR1 showed that EPDR1 interacts with insulin-like growth factor 2 receptor and flotillin proteins, which are known to be involved in protein and vesicle translocation.

Meta-magnetic shape-memory alloys combine ferroelastic order with ferromagnetic order and exhibit attractive multifunctional properties, but they are extremely brittle, showing hardly any tensile deformability, which impedes their practical application. Here, for the first time, an Ni–Cu–Co–Mn–In microwire has been developed that simultaneously exhibits a magnetic field-induced first-order meta-magnetic phase transition and huge tensile superelasticity. A temperature-dependent in situ synchrotron high-energy X-ray diffraction investigation reveals that the martensite of this Ni43.7Cu1.5Co5.1Mn36.7In13 microwire shows a monoclinic six-layered modulated structure and the austenite shows a cubic structure. This microwire exhibits an oligocrystalline structure with bamboo grains, which remarkably reduces the strain incompatibility during deformation and martensitic transformation. As a result, huge tensile superelasticity with a recoverable strain of 13% is achieved in the microwire. This huge tensile superelasticity is in agreement with our theoretical calculations based on the crystal structure and lattice correspondence of austenite and martensite and the crystallographic orientation of the grains. Owing to the large magnetization difference between austenite and martensite, a pronounced magnetic field-induced magnetostructural transition is achieved in the microwire, which could give rise to a variety of magnetically driven functional properties. For example, a large magnetocaloric effect with an isothermal entropy change of 12.7 J kg−1 K−1 (under 5 T) is obtained. The realization of magnetic-field- and tensile-stress-induced structural transformations in the microwire may pave the way for exploiting the multifunctional properties under the coupling of magnetic field and stress for applications in miniature multifunctional devices.

Microcrystal electron diffraction (MicroED) combines crystallography and electron cryo-microscopy (cryo-EM) into a method that is applicable to high-resolution structure determination. In MicroED, nanosized crystals, which are often intractable using other techniques, are probed by high-energy electrons in a transmission electron microscope. Diffraction data are recorded by a camera in movie mode: the nanocrystal is continuously rotated in the beam, thus creating a sequence of frames that constitute a movie with respect to the rotation angle. Until now, diffraction-optimized cameras have mostly been used for MicroED. Here, the use of a direct electron detector that was designed for imaging is reported. It is demonstrated that data can be collected more rapidly using the Falcon III for MicroED and with markedly lower exposure than has previously been reported. The Falcon III was operated at 40 frames per second and complete data sets reaching atomic resolution were recorded in minutes. The resulting density maps to 2.1 Å resolution of the serine protease proteinase K showed no visible signs of radiation damage. It is thus demonstrated that dedicated diffraction-optimized detectors are not required for MicroED, as shown by the fact that the very same cameras that are used for imaging applications in electron microscopy, such as single-particle cryo-EM, can also be used effectively for diffraction measurements.

In the past three years, Dirac half-metals (DHMs) have attracted considerable attention and become a high-profile topic in spintronics becuase of their excellent physical properties such as 100% spin polarization and massless Dirac fermions. Two-dimensional DHMs proposed recently have not yet been experimentally synthesized and thus remain theoretical. As a result, their characteristics cannot be experimentally confirmed. In addition, many theoretically predicted Dirac materials have only a single cone, resulting in a nonlinear electromagnetic response with insufficient intensity and inadequate transport carrier efficiency near the Fermi level. Therefore, after several attempts, we have focused on a novel class of DHMs with multiple Dirac crossings to address the above limitations. In particular, we direct our attention to three-dimensional bulk materials. In this study, the discovery via first principles of an experimentally synthesized DHM LaNiO3 with many Dirac cones and complete spin polarization near the Fermi level is reported. It is also shown that the crystal structures of these materials are strongly correlated with their physical properties. The results indicate that many rhombohedral materials with the general formula LnNiO3 (Ln = La, Ce, Nd, Pm, Gd, Tb, Dy, Ho, Er, Lu) in the space group R3c are potential DHMs with multiple Dirac cones.