IUCrData最新文献

The crystal structure of the title compound, poly[tetraaquatri-μ-sulfato-dineodymium], [Nd₂(SO₄)₃(H₂O)₄] _n , was re-refined from modern CCD-based single-crystal X-ray diffraction data. In comparison with the original report [Bede (1987 ▸). Jiegou Huaxue, 6, 70-74], the re-refinement shows improved precision and accuracy, with all hydrogen atoms being located. The crystal structure comprises two crystallographically independent Nd^III sites. One adopts a capped square-anti-prismatic and the other a square-anti-prismatic coordination environment. The cations are inter-connected by bridging sulfato ligands into a framework structure that is reinforced by classical O-H⋯O hydrogen-bonding inter-actions of medium to weak strengths.

In the title compound, C₂₀H₂₂N₂O₃, the 4H-pyran ring adopts a boat conformation. The dihedral angle between the phenyl and pyran rings is 87.8 (18)°. In the crystal, mol-ecules are linked by N-H⋯O and N-H⋯N hydrogen bonds. The allyl side chain is disordered in a 0.582 (13):0.418 (13) ratio.

In the title complex [Ir(C₈H₁₂)(C₇H₁₂N₂)₂]BF₄, the central Ir^I atom of the cationic complex has a distorted square-planar coordination environment, formed by a bidentate cyclo-octa-1,5-diene (COD) ligand, and two N-heterocyclic carbene ligands. Non-classical hydrogen-bonding inter-actions between the [BF₄]^- anion and the N-heterocyclic carbenes on three distinct cationic iridium(I) complexes serve to establish the orientation of the [BF₄]^- anion in the extended structure.

The structure of the title compound, [Zn₂I₄(C₃₄H₅₂N₄Si₄)₂], has been determined from synchrotron data, λ = 0.70000 Å. The complete metallacyclic mol-ecule is generated by crystallographic inversion symmetry, with the Zn^II ion located in a general position. The 1,3-bis-(di-methyl-silyl-3-pyridine)-propane ligand binds to two zinc(II) ions in a horse-shoe fashion, resulting in formation of a dimeric 24-membered macrocycle. The Zn^II ion has a typical tetra-hedral geometry via two iodide ions and two N donor atoms of the 1,3-bis-(di-methyl-silyl-3-pyridine)-propane ligand. The macrocyclic dimers inter-act via weak inter-actions [I⋯H (H₃CSi-) = 3.08, 3.27 Å].

[This corrects the article DOI: 10.1107/S2414314618004431.].

In the title compound, [Eu(C₁₃H₁₂F₃O₃)₃(C₂H₅OH)(H₂O)], the tris-[4,4,4-tri-fluoro-1-(4-propoxyphen-yl)butane-1,3-dionato(1-)]europium(III) complex is augmented by ethanol and water mol-ecules as neutral co-ligands, leading to a coordination number of 8 of the central Eu^III ion. In the crystal structure, O-H⋯O hydrogen bonding involving ethanol and water as donor and meth-oxy O atoms as acceptor groups consolidates the crystal packing. The complex has been characterized by positive ion FAB-MS and luminescence spectroscopy.

Crystallographic data for the title compound, C₂₁H₁₆N₄, are reported herein. The compound was recrystallized from a methanol/aceto-nitrile solvent system at 298 K. It crystallizes in the Pca2₁ space group at 100 K compared to the previously reported monoclinic polymorph and displays inter-molecular hydrogen bonding, through N-H⋯N contacts, and π-π inter-actions. None of the rings in the structure is coplanar - dihedral angles defined by atoms of the peripheral rings with the central pyridine range from -7.1 (3) to 29.8 (3)°.

Two mol-ecules of the title compound, C₁₀H₁₆N₂OSe, with a chair conformation are connected via hydrogen bonds into centrosymmetric dimers. C-H⋯O hydrogen bonds inter-connect the dimers.

The non-H part of the mol-ecule of the title compound, C₁₃H₁₅N₃O₃, is nearly planar, with the 2-cyano-N'-[(1E)-ethyl-idene]acetohydrazide moiety and the dimeth-oxy phenol ring forming a dihedral angle of 2.5 (1)°. Inter-molecular N-H⋯O, C-H⋯O and C-H⋯π inter-actions are mainly responsible for the cohesion within the crystal structure. The inter-molecular inter-actions were qu-anti-fied and analysed using Hirshfeld surface analysis, revealing that H⋯H inter-actions contribute most to the crystal packing (36.9%). The volume of the crystal voids was calculated to be 167.8 ų (13% of the unit-cell volume).

The title compound, C₂₅H₁₈BrN₃, crystallizes in the triclinic P1 space group. It is of inter-est with respect to anti-cancer activity, anti-biotic, anti-bacterial and anti-fungal properties. The extended structure features N-H⋯N, C-H⋯N, C-H⋯π, N-H⋯π, C-H⋯Br and C-Br⋯π inter-actions.