Space Group P2 Research Articles

Octocrylene carboxylate as an antenna in a luminescent Europium(III) complex: Experimental and theoretical insights

A new carboxylic acid, 2-cyano-3,3-diphenyl-2-propenoic acid, CLN, a chromophore ligand, was obtained by an alkaline hydrolysis reaction from the octocrylene, a commercial type B ultraviolet (UVB) radiation absorber. The CLN structure was elucidated by single-crystal X-ray diffraction (SCXRD) as being tetragonal with space group P4‾21/c and the presence of a carboxylic acid group was confirmed by mass, infrared (IR), and proton nuclear magnetic resonance (1H NMR) spectroscopy. In this way, coordination compounds were developed between CLN and Ln(III), Ln = being Gadolinium (Gd) and Europium (Eu), with a stoichiometry of 4:13 metal:ligand, confirmed by thermal and elemental analyses, corroborating with the metal cluster predicted by Sparkle/AM1 semi-empirical model. Photoluminescence data indicated that Eu(III) is efficiently sensitized by CLN due to its triplet excited state, determined using the emission spectrum of the Gd(III) mimic complex (T = 25,477 cm−1), being suitable for this purpose. Therefore, the emission spectrum of the Eu(III) complex exhibited a 5D0 → 7FJ transitions characteristic of the lanthanide ion. Furthermore, the Judd-Ofelt intensity parameters, the radiative and non-radiative decay rates, and the intrinsic quantum yield evaluated using the software LUMPAC software were in good agreement with the experimental values.

N,N-dibenzyl dithiocarbamato silver(I) as precursor for silver sulfide nanophotocatalysts for photocatalytic degradation of rhodamine 6G and trypan blue dyes

N,N-dibenzyl dithiocarbamate silver(I) was synthesized and characterized by spectroscopic techniques and single crystal X-ray crystallography. The complex crystallizes in the trigonal space group P31 to form a one-dimensional, chain-like polymeric structure connected by Ag-Ag argentophilic and Ag-S interactions. The complex was used as single source precursor and thermolyzed at 120, 160 and 200 °C in 1-dodecanethiol to prepare silver sulfide nanoparticles (AgS-120, AgS-160 and AgS-200). TEM images showed quasi-spherical nanoparticles with average particle sizes of 4.0, 5.4 and 5.5 nm for nanoparticles prepared at 120, 160 and 200 °C, respectively, with optical band gaps of 3.76, 3.81 and 3.71 eV. The as-prepared silver sulfide nanoparticles potential as photocatalysts were evaluated using rhodamine 6G and trypan blue under irradiation. The photocatalytic degradation efficiency of 42.4% (k = 3.03 × 10−3), 41.9% (k = 2.73 × 10−3) and 56.7% (k = 4.16 × 10−3) for rhodamine 6G dye and 35.4% (2.94 × 10−3), 49.7% (3.87 × 10−3) and 16.9% (9.0 × 10−4) for trypan blue dye were obtained in the presence of AgS-120, AgS-160 and AgS-200, respectively. The kinetics and mechanism of photocatalytic reaction show that the dye degradation in the presence of the as-prepared nanoparticles follow pseudo-first order kinetics.

Structural, spectroscopy, nonlinear optical, and laser damage threshold analyses of sodium guanidinium bis(4-methylbenzenesulfonate) hydrate (NGMBS) crystal

Sodium guanidinium bis(4-methylbenzenesulfonate) hydrate (NGMBS) crystallized in the monoclinic crystal system with non-centrosymmetric space group P21. The mixed ionic crystal assembly was stabilized by N H⋯O hydrogen bonding involving guanidinium ion and with Na+ ions surrounded by aqua ligands and S–O oxygen atoms completing six coordination involving with coordinate covalent and ion–dipole interactions. A supramolecular assembly in two dimensions (along the a and b-axis) is possible by H-bonding which brought the Na+ within a distance of 3.6493 Å. The two 4-methylbenzenesulfonate ligands in one formula unit were not identical and exhibited structural variations. Hirshfeld analyses indicated significant interaction due to N⋯H, O⋯H, and Na+ … O. The vibrational bands were ascertained using FTIR. A cut-off wavelength of 273 nm and bandgap of 4.50 eV were estimated from UV–visible spectroscopy. The compound excited at 260 showed emission at 291 nm. Colour purity up to 95.62 % was estimated from chromaticity calculations. Kurtz-Perry's method confirmed that NGMBS showed NLO properties 1.5 times than KDP. The NGMBS crystal demonstrated superior resistance to LASER induced damage as compared to urea.

Synthesis and crystal structure of new Mn (III) complex; a target catalyst for direct conversion of thiols after heterogenization

In this study, we are interested in the synthesizing of a new water-soluble complex of Mn (III) formulated as [Mn(pzo)(dipic)(H2O)2]2·3H2O; hereafter referred to as complex 1 where pzo− = pyrazonate and dipic2− = pyridine-2,6-dicarboxylate, under hydrothermal conditions. The molecular structure of complex 1 is primarily determined by single crystal X-ray diffraction (SC-XRD) which shows two mono-nuclear complexes of Mn (III) with three lattice water molecules. According to SC-XRD, complex 1 crystallizes in space group P1¯ of a triclinic system. The center of Mn (III) is seven-coordinated with a distorted pentagonal-bipyramidal geometry with three oxygen atoms and two nitrogen atoms in the equatorial plane. Two oxygen atoms of two water molecules are coordinated in the axial positions. In addition, the structure of complex 1 has been studied by elemental analysis (CHN), Fourier-transform infrared spectroscopy (FT-IR (, thermogravimetric analysis/differential thermal analysis/differential thermogravimetry (TGA/DTA/DTG). Complex 1 has been immobilized on the silica-coated Fe3O4 nanoparticles to produce an efficient and recyclable heterogeneous catalyst formulated as Fe3O4@SiO2@1; hereafter referred to as catalyst 1. Catalyst 1 was characterized by inductively coupled plasma optical emission spectrometry (ICP-OES), energy-dispersive X-ray spectrometer (EDS), FT-IR, scanning electron micrograph (SEM), powder X-ray diffraction pattern (PXRD), and Brunner-Emmet-Teller (BET). 1 was used as a new heterogeneous catalyst for the oxidative coupling of thiols to their corresponding disulfides using 30 % H2O2. Under optimum reaction conditions, catalyst 1 exhibited high catalytic activity. 1 can be recovered by a magnet and reused for at least 7 consecutive cycles without significant loss of catalytic performance.

(η6-Benzene)-chlorido-[(S)-2-(4-isopropyl-4,5-di-hydro-oxazol-2-yl)phenolato]ruthenium(II).

The title compound, [Ru(C12H14NO2)Cl(η6-C6H6)], exhibits a half-sandwich tripod stand structure and crystallizes in the ortho-rhom-bic space group P212121. The arene group is η6 π-coordinated to the Ru atom with a centroid-to-metal distance of 1.6590 (5) Å, with the (S)-2-(4-isopropyl-4,5-di-hydro-oxazol-2-yl)phenolate chelate ligand forming a bite angle of 86.88 (19)° through its N and phenolate O atoms. The pseudo-octa-hedral geometry assumed by the complex is completed by a chloride ligand. The coordination of the optically pure bidentate ligand induces metal centered chirality onto the complex with a Flack parameter of -0.056.

Variation of Cyclodextrin (CD) Complexation with Biogenic Amine Tyramine: Pseudopolymorphs of β-CD Inclusion vs. α-CD Exclusion, Deep Atomistic Insights.

Tyramine (TRM) is a biogenic catecholamine neurotransmitter, which can trigger migraines and hypertension. TRM accumulated in foods is reduced and detected using additive cyclodextrins (CDs) while their association characteristics remain unclear. Here, single-crystal X-ray diffraction and density functional theory (DFT) calculation have been performed, demonstrating the elusive pseudopolymorphs in β-CD inclusion complexes with TRM base/HCl, β-CD·0.5TRM·7.6H2O (1) and β-CD·TRM HCl·4H2O (2) and the rare α-CD·0.5(TRM HCl)·10H2O (3) exclusion complex. Both 1 and 2 share the common inclusion mode with similar TRM structures in the round and elliptical β-CD cavities, belong to the monoclinic space group P21, and have similar herringbone packing structures. Furthermore, 3 differs from 2, as the smaller twofold symmetry-related, round α-CD prefers an exclusion complex with the twofold disordered TRM-H+ sites. In the orthorhombic P21212 lattice, α-CDs are packed in a channel-type structure, where the column-like cavity is occupied by disordered water sites. DFT results indicate that β-CD remains elliptical to suitably accommodate TRM, yielding an energetically favorable inclusion complex, which is significantly contributed by the β-CD deformation, and the inclusion complex of α-CD with the TRM aminoethyl side chain is also energetically favorable compared to the exclusion mode. This study suggests the CD implications for food safety and drug/bioactive formulation and delivery.

Molecular structure, molecular docking, molecular dynamics simulation, and drug likeness evaluation of 3,7-dihydroxy-1,2-dimethoxyxanthone for its anticancer activity

A naturally occurring xanthone, named 3,7-dihydroxy-1,2-dimethoxyxanthone was experimentally and computationally investigated for its anticancer activity. Single crystal X-ray diffraction (XRD) analysis revealed that the compound crystallises in the triclinic space group P1. Vibrational frequencies, electronic properties, chemical reactivity descriptors, the molecular structure, and stability of the compound were investigated by DFT calculations using Gaussian 09 W program at the B3LYP/6–311+G(2d,p) level of theory. All calculations showed correlations to experimental data. Its thermodynamic parameters at various temperatures are presented. The title molecule was docked on the proteins of prostate, cervical, breast, and melanoma cancer cells, and the results showed comparable binding energies to the standard chemotherapeutic agent, doxorubicin with small differences in the range 0.2−0.7 kcal mol−1. Given that the compound showed significant potential on the proteins of prostate and cervical cancer cells, the dynamic properties of the bound state of title ligand with the two selected proteins were further examined through a 200 ns molecular dynamics simulation. The results showed relatively overall higher stability through the simulation time than the free target. All these findings were afterwards confirmed by the good in vitro inhibition activity of the compound against human prostate and cervical cancer cell lines with IC50 values of 9.55 and 9.19 µM, respectively in comparison to the standard drug, and additionally demonstrated innocuousness towards normal human kidney cancer cell lines. Moreover, the drug likeness properties indicated that the title compound has a high bioavailability, a good water solubility, a good gastrointestinal absorption, and can be easily synthesized.

Crystal structure and characterization of monascin from the extracts of Monascus purpureus-fermented rice.

We present a novel solid form of monascin, an azaphilonoid derivative extracted from Monascus purpureus-fermented rice. The crystal structure, C21H26O5, was characterized by single-crystal X-ray diffraction and belongs to the orthorhombic space group P212121. To gain insight into the electronic properties of the short contacts in the crystalline state of monascin, we utilized the Experimental Library of Multipolar Atom Model 2 (ELMAM2) database to transfer the electron density of monascin in its crystalline state. Hirshfeld surface analysis, fingerprint analysis, electronic properties and energetic characterization reveal that intermolecular C-H...O hydrogen bonds play a crucial role in the noncovalent bonding interactions by connecting molecules into two- and three-dimensional networks. The molecular electrostatic potential (MEP) map of the monascin molecule demonstrates that negatively charged regions located at four O atoms are favoured binding sites for more positively charged amino acid residues during molecular recognition. In addition, powder X-ray diffraction confirms that no transformation occurs during the crystallization of monascin.

Enhancement of superconductivity and structural phase transitions under pressure in FeTe0.89S0.11

The ternary iron chalcogenide, FeTe0.89S0.11 is a prominent member of the family of Fe-based superconductors with an ambient pressure Tc of around 8 K and a simple structure formed by layers of edge-sharing distorted tetrahedra separated by a van der Waals gap. Upon compression to 6 GPa, the Tc increases monotonically to 11 K. The superconductivity disappeared at about 6 GPa which was correlated to a softening of a Raman mode. High-resolution synchrotron X-ray diffraction shows that the FeTe0.89S0.11 started to transform from the monoclinic phase described by space group Cm to a disordered triclinic phase described by space group P1 at around 10 GPa (theoretical) - 14 GPa (experimental). Due to the phase transition the studied material transforms from a layered compound to a polymer, which is accompanied by a volume collapse of 4.65 %, indicating a discontinuous first-order phase transition. The disappearance of Raman modes, along with pressure independent resistivity, and ab initio calculations results support the structural and electronics phase transition. According to our results Fe(Te,S) may be useful for future high-field power applications being formed of relatively inexpensive and nontoxic elements.

Structural and Electrochemical Insights into Five Coordinate Cobalt bis(dithiolene) N-heterocyclic Carbene Complexes

Two new cobalt-bis(dithiolene)-IMes (IMes = 1,3-bis(2,4,6-trimethylphenyl)imidazol-2-ylidene) complexes have been isolated, and a systematic solid-state structural characterization using single crystal X-ray diffraction studies was undertaken to confirm the identity of the complexes. (IMes)Co(S2C2Ph2)2 (1) crystallizes in a monoclinic space group I2/a, while (IMes)Co(S2C2(C6H4-p-OCH3)2)2 (2) crystallizes in a triclinic space group P1¯. A detailed solid-state structural analysis of 1 and 2 revealed that the extended structure is stabilized by a series of CH…S interactions. As validated using electrochemical studies, the binding of IMes to the cobalt atom may be electrochemically controlled by applying a suitable redox potential. These studies indicate that compounds 1 and 2 are expected to act as an effective electrochemical host, enabling them to be used as precursors to release IMes under environmentally benign conditions.

Crystal structure of the cytotoxic macrocyclic trichothecene Isororidin A.

The highly cytotoxic macrocyclic trichothecene Isororidin A (C29H40O9) was isolated from the fungus Myrothesium verrucaria endophytic on the wild medicinal plant `Datura' (Datura stramonium L.) and was characterized by one- (1D) and two-dimensional (2D) NMR spectroscopy. The three-dimensional structure of Isororidin A has been confirmed by X-ray crystallography at 0.81 Å resolution from crystals grown in the orthorhombic space group P212121, with one molecule per asymmetric unit. Isororidin A is the epimer of previously described (by X-ray crystallography) Roridin A at position C-13' of the macrocyclic ring.

Prediction of Novel Trigonal Chloride Superionic Conductors as Promising Solid Electrolytes for All-Solid-State Lithium Batteries.

Recently emerging lithium ternary chlorides have attracted increasing attention for solid-state electrolytes (SSEs) due to their favorable combination between ionic conductivity and electrochemical stability. However, a noticeable discrepancy in Li-ion conductivity persists between chloride SSEs and organic liquid electrolytes, underscoring the need for designing novel chloride SSEs with enhanced Li-ion conductivity. Herein, an intriguing trigonal structure (i.e., Li3SmCl6 with space group P3112) is identified using the global structure searching method in conjunction with first-principles calculations, and its potential for SSEs is systematically evaluated. Importantly, the structure of Li3SmCl6 exhibits a high ionic conductivity of 15.46 mS cm-1 at room temperature due to the 3D lithium percolation framework distinct from previous proposals, associated with the unique in-plane cation ordering and stacking sequences. Furthermore, it is unveiled that Li3SmCl6 possesses a wide electrochemical window of 0.73-4.30V vs Li+/Li and excellent chemical interface stability with high-voltage cathodes. Several other Li3MCl6 (M = Er, and In) materials with isomorphic structures to Li3SmCl6 are also found to be potential chloride SSEs, suggesting the broader applicability of this structure. This work reveals a new class of ternary chloride SSEs and sheds light on strategy for structure searching in the design of high-performance SSEs.

Golden ratio of the r+/r- for the structure-selectivity in the thermoelectric BaZn2-xCdxSb2 system

A total of five Zintl phase compounds in the solid-solution BaZn2-xCdxSb2 (0.10(2) ≤ x ≤ 2) system have been successfully synthesized by the molten Pb-flux method. Both powder X-ray and single-crystal X-ray diffraction analyses proved that the title compounds displayed the phase transition between the BaCu2S2-type phase (space group Pnma, Z = 4) and the CaAl2Si2-type phase (space group P3¯m1, Z = 1) depending on the Zn/Cd mixed ratio. Furthermore, this kind of structure selectivity was dictated by the radius ratio criterion between the cationic and the anionic elements (r+/r–): three Zn-rich compounds with the r+/r– > 1 (BaZn1.90(1)Cd0.10Sb2, BaZn1.75(2)Cd0.25Sb2, and BaZn1.62(2)Cd0.38Sb2) preferred to adopt the BaCu2S2-type phase, while two Cd-rich compounds with the r+/r– ≤ 1 (BaZn0.16(2)Cd1.84Sb2 and BaCd2Sb2) preferred to crystallize in the trigonal CaAl2Si2-type phase. A series of TB-LMTO calculations using the two hypothetical models: BaZn1.5Cd0.5Sb2 and BaZn0.5Cd1.5Sb2, proved that a resonance peak in the density of states of BaZn1.5Cd0.5Sb2 implied the enhanced Seebeck coefficient of the three Zn-rich compounds, and the reduction of band gap observed in a band structure of BaZn0.5Cd1.5Sb2 influenced the electrical conductivity of the Cd-rich BaZn0.16(2)Cd1.84Sb2. Temperature-dependent thermoelectric property measurements showed the maximum ZT of 0.54 for the quaternary BaZn1.62(2)Cd0.38Sb2, which should mainly be attributed to the reduced κtot due to the Zn and Cd disordering in the anionic frameworks.

Near Ultraviolet-Excitable Cyan-Emissive Hybrid Copper(I) Halides Nonlinear Optical Crystals with Near-Unity Photoluminescence Quantum Yield and High-Efficiency X-ray Scintillation.

Designing and synthesizing multifunctional hybrid copper halides with near ultraviolet (NUV) light-excited high-energy emission (<500 nm) remains challenging. Here, a pair of broadband-excited high-energy emitting isomers, namely, α-/β-(MePh3P)2CuI3 (MePh3P=methyltriphenylphosphonium), were synthesized. α-(MePh3P)2CuI3 with blue emission peaking at 475 nm is firstly discovered wherein its structure contains regular [CuI3]2- triangles and crystallizes in centrosymmetric space group P21/c. While β-(MePh3P)2CuI3 featuring distorted [CuI3]2- planar triangles shows inversion symmetry breaking and crystallizes in the noncentrosymmetric space group P21, which exhibits cyan emission peaking at 495 nm with prominent near-unity photoluminescence quantum yield and the excitation band ranging from 200 to 450 nm. Intriguingly, β-(MePh3P)2CuI3 exhibits phase-matchable second-harmonic generation response of 0.54×KDP and a suitable birefringence of 0.06@1064 nm. Furthermore, β-(MePh3P)2CuI3 also can be excited by X-ray radioluminescence with a high scintillation light yield of 16193 photon/MeV and an ultra-low detection limit of 47.97 nGy/s, which is only 0.87 % of the standard medical diagnosis (5.5 μGy/s). This work not only promotes the development of solid-state lighting, laser frequency conversion and X-ray imaging, but also provides a reference for constructing multifunctional hybrid metal halides.

Using cocrystals as a tool to study non-crystallizing molecules: crystal structure, Hirshfeld surface analysis and computational study of the 1:1 cocrystal of (E)-N-(3,4-difluorophenyl)-1-(pyridin-4-yl)methanimine and acetic acid.

Using a 1:1 cocrystal of (E)-N-(3,4-difluorophenyl)-1-(pyridin-4-yl)methanimine with acetic acid, C12H8F2N2·C2H4O2, we investigate the influence of F atoms introduced to the aromatic ring on promoting π-π interactions. The cocrystal crystallizes in the triclinic space group P1. Through crystallographic analysis and computational studies, we reveal the molecular arrangement within this cocrystal, demonstrating the presence of hydrogen bonding between the acetic acid molecule and the pyridyl group, along with π-π interactions between the aromatic rings. Our findings highlight the importance of F atoms in promoting π-π interactions without necessitating full halogenation of the aromatic ring.

The new mineral cuprozheshengite, Pb4CuZn2(AsO4)2(PO4)2(OH)2, from Yunnan, China, with site-selective As-P substitution

Abstract Cuprozheshengite, Pb4CuZn2(AsO4)2(PO4)2(OH)2, is a new mineral species from Yunnan, China. It occurs as sub-millimeter greenish-blue hemispherical aggregates of microscopic blade-like crystals on hemimorphite and is closely associated with veszelyite and galena. Cuprozheshengite is brittle with irregular fracture and has a Mohs hardness of 2½–3 and perfect cleavages on {011}. The calculated density is 5.91 g/cm3. The empirical chemical formula of the holotype is (Pb3.97Na0.04Ca0.01)Σ4.02Cu1.06 Zn2.09(AsO4)2[(P0.84As0.12Si0.01)Σ0.97O4]2(OH)2 based on 18 O atoms per formula unit. Cuprozheshengite is triclinic, space group P1, with unit-cell parameters a = 4.7977(8), b = 8.5789(8), c = 10.3855(9) Å, α = 97.270(8)°, β = 101.902(12)°, γ = 91.495(11)°, V = 414.30(9) Å3, and Z = 1. Cuprozheshengite is a member of dongchuanite group, whose general formula is A4VIBIVB2(X1O4)2(X2O4)2(OH)2, where A is an interlayer cation with Pb being dominant; B are transition metals with two crystallographic positions, IVB has tetrahedral coordination and is fully occupied by Zn, while VIB has octahedral coordination and is dominated by Zn or Cu; X1 and X2 are cations with tetrahedral coordination, occupied by As and P. Like other dongchuanite group minerals, the structural framework of cuprozheshengite is composed of two heteropolyhedral columns along [100]. Type 1 columns comprise corner-linked [IVBO4] and [X2O4] tetrahedra. Each tetrahedron is connected with three other tetrahedra in the columns. Type 2 columns have alternating [VIBO4(OH)2] octahedra with pairs of corner-connected [X1O4] tetrahedra. These two columns are connected by corner-sharing between [IVBO4] and [X1O4] tetrahedra to form layers parallel to (011). Pb atoms occupy two independent sites between the layers. Cuprozheshengite is named as the copper analog of zheshengite. Single-crystal X-ray diffraction reveals that As and P order over the X1 and X2 sites, with As tending to occupy X1. Density functional theory (DFT) calculations confirm the occupancy propensity of As benefiting structural stability. The structural and stability studies of cuprozheshengite may have implications for local environmental governance. As a stable mineral in the water and elemental cycles after weathering, cuprozheshengite still has the potential to continually crystallize, fixing As into a stable crystalline waste form.

Synthesis and characterization of Eu3Ba5Cu8O18-δ superconductor doped with 0.1% Graphene oxide

This research presents the synthesis and evaluation of the structural and morphological properties of superconducting Eu3Ba5Cu8O18-δ doped with 0.1% graphene oxide, using the solid state reaction method. The structural analysis performed on the samples, both doped and undoped, allowed identifying the main phase as Eu3Ba5Cu8O18-δ (Eu358), with orthorhombic structure and space group Pmm2(25), maintaining superconducting properties in both cases. In addition, it was observed that doping with graphene oxide resulted in the formation of a minority phase of EuBa4Cu3O9 (Eu143), with cubic structure and space group P23(195). As for the morphological characterization, it was evidenced that the undoped sample presents aggregates formed by non-uniform size grains, with an average size of approximately 97 µm. In contrast, the sample doped with 0.1% graphene oxide exhibits significant improvements in uniformity and grain boundaries, with an average size of about 141 µm. These results confirm obtaining Eu3Ba5Cu8O18-δ with a 73% superconducting phase, exceeding the percentages previously reported using the solid-state reaction method.

Chiral versus achiral crystal structures of 4-benzyl-1H-pyrazole and its 3,5-di-amino derivative.

The crystal structures of 4-benzyl-1H-pyrazole (C10H10N2, 1) and 3,5-di-amino-4-benzyl-1H-pyrazole (C10H12N4, 2) were measured at 150 K. Although its different conformers and atropenanti-omers easily inter-convert in solution by annular tautomerism and/or rotation of the benzyl substituent around the C(pyrazole)-C(CH2) single bond (as revealed by 1H NMR spectroscopy), 1 crystallizes in the non-centrosymmetric space group P21. Within its crystal structure, the pyrazole and phenyl aromatic moieties are organized into alternating bilayers. Both pyrazole and phenyl layers consist of aromatic rings stacked into columns in two orthogonal directions. Within the pyrazole layer, the pyrazole rings form parallel catemers by N-H⋯N hydrogen bonding. Compound 2 adopts a similar bilayer structure, albeit in the centrosymmetric space group P21/c, with pyrazole N-H protons as donors in N-H⋯π hydrogen bonds with neighboring pyrazole rings, and NH2 protons as donors in N-H⋯N hydrogen bonds with adjacent pyrazoles and other NH2 moieties. The crystal structures and supra-molecular features of 1 and 2 are contrasted with the two known structures of their analogs, 3,5-dimethyl-4-benzyl-1H-pyrazole and 3,5-diphenyl-4-benzyl-1H-pyrazole.

Crystal structure of 1,2,3,4-tetra-hydro-isoquinolin-2-ium (2S,3S)-3-carb-oxy-2,3-di-hydroxy-propano-ate monohydrate.

The crystal structure of 1,2,3,4-tetra-hydro-isoquinolin-2-ium (2S,3S)-3-carb-oxy-2,3-di-hydroxy-propano-ate monohydrate, C9H12N+·C4H5O6 -·H2O, at 115 K shows ortho-rhom-bic symmetry (space group P212121). The hydrogen tartrate anions and solvent water mol-ecules form an intricate diperiodic O-H⋯O hydrogen-bond network parallel to (001). The tetra-hydro-isoquinolinium cations are tethered to the anionic hydrogen-bonded layers through N-H⋯O hydrogen bonds. The crystal packing in the third direction is achieved through van der Waals contacts between the hydro-carbon tails of the tetra-hydro-isoquinolinium cations, resulting in hydro-phobic and hydro-philic regions in the crystal structure.

Bis{(S)-(-)-N-[(2-biphen-yl)methyl-idene]-1-(4-meth-oxy-phen-yl)ethyl-amine-κN}di-chlorido-palladium(II).

The PdII complex bis-{(S)-(-)-N-[(biphenyl-2-yl)methyl-idene]1-(4-meth-oxy-phen-yl)ethanamine-κN}di-chlorido-palladium(II), [PdCl2(C22H21NO)2], crystallizes in the monoclinic Sohncke space group P21 with a single mol-ecule in the asymmetric unit. The coordination environment around the palladium is slightly distorted square planar. The N-Pd-Cl bond angles are 91.85 (19), 88.10 (17), 89.96 (18), and 90.0 (2)°, while the Pd-Cl and Pd-N bond lengths are 2.310 (2) and 2.315 (2) Å and 2.015 (2) and 2.022 (6) Å, respectively. The crystal structure features inter-molecular N-H⋯Cl and intramolecular C-H⋯Pd inter-actions, which lead to the formation of a supramolecular framework structure.