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metal-organic compounds
The Pd atom in the title complex, [Pd(C26H24P2)(NO3)2], exists in a distorted square-planar geometry defined by an O2P2 donor set provided by the bidentate phosphine ligand and two monodentate nitrate groups.
metal-organic compounds
The cation in the title complex, [Pd2(OH)2(C10H8N2)2](CF3SO3)2, is essentially planar and features square-planar Pd centers that are linked via a pair of symmetric hydroxo bridges. In the crystal structure, extensive O—H
O hydrogen bonding and π–π interactions lead to the formation of cationic columns.
O hydrogen bonding and π–π interactions lead to the formation of cationic columns.metal-organic compounds
In the title compound, [Cd(C5H10NS2)2(C12H12N2)]n, two independent formula units comprise the asymmetic unit in the polymeric structure. Each Cd center exists within a trans-N2S4 donor set that defines an octahedral geometry. The polymer is approximately linear.
organic compoundsOpen 
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In the title molecule, C9H7N5O3S, there is an intramolecular N—HO. The molecule is essentially planar, with the maximum deviation from the mean plane of the 18 non-H atoms being 0.135 (2) Å for the amine N atom. In the crystal, the molecules are connected via intermolecular N—HO and N—HS hydrogen bonds, forming two-dimensional networks lying parallel to (10
). They are separated by an interplanar distance of 3.3214 (9) Å, leading to π–π interactions which stabilize the crystal structure.
O. The molecule is essentially planar, with the maximum deviation from the mean plane of the 18 non-H atoms being 0.135 (2) Å for the amine N atom. In the crystal, the molecules are connected via intermolecular N—HO and N—HS hydrogen bonds, forming two-dimensional networks lying parallel to (10
). They are separated by an interplanar distance of 3.3214 (9) Å, leading to π–π interactions which stabilize the crystal structure.data reportsOpen access
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The reaction of 2-(1,2,3,4-tetrahydronapthalen-1-ylidene)hydrazinecarbothioamide (TTSC) with pyrazine-2,3,5,6-tetracarbonitrile (tetracyanopyrazine, TCNP) yields the title 2:1 charge-transfer adduct, 2C11H12N3S·C6N8. The complete TCNP molecule is generated by a crystallographic inversion centre and the non-aromatic ring in the TTSC molecule adopts an envelope conformation with a methylene C atom as the flap. In the crystal, the thiosemicarbazone molecules are connected through inversion-related pairs of N—HS interactions, building a polymeric chain along the b-axis direction. The TCNP molecules are embedded in the structure, forming TTSC–TCNP–TTSC stacks with the aromatic rings of TTSC and the molecular plane of TCNP in a parallel arrangement [centroid–centroid distance = 3.5558 (14) Å]. Charge-transfer (CT) via π-stacking is indicated by a CT band around 550 cm−1 in the single-crystal absorption spectrum.
S interactions, building a polymeric chain along the b-axis direction. The TCNP molecules are embedded in the structure, forming TTSC–TCNP–TTSC stacks with the aromatic rings of TTSC and the molecular plane of TCNP in a parallel arrangement [centroid–centroid distance = 3.5558 (14) Å]. Charge-transfer (CT) via π-stacking is indicated by a CT band around 550 cm−1 in the single-crystal absorption spectrum.metal-organic compoundsOpen access
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New data for the title complex, [Co(C9H12NO2)2(C2H8N2)]I·H2O, allow the modelling of previously unresolved disorder [Wardeska et al. (1979). Inorg. Chem. 18, 1641–1648] in the ethylenediamine ligand coordinated to the octahedral cation.
organic compounds
The title compound, C9H10N2O3S, is effectively planar, adopts an E conformation about the central C—N bond and exists in the thione form. N—HS and C—HO hydrogen bonds link the molecules into ribbons. Layers of ribbons are connected to adjacent layers via C—HO interactions. The crystal is a non-merohedral twin, with the twin law describing a rotation of 180° around the [
00] direction.
S and C—HO hydrogen bonds link the molecules into ribbons. Layers of ribbons are connected to adjacent layers via C—HO interactions. The crystal is a non-merohedral twin, with the twin law describing a rotation of 180° around the [
00] direction.
research papers
The refined structure of a murine IgGl-λ, Fab fragment is used to evaluate the combining site predicted using the canonical-structure approach. A new structure is described for the LI loops of murine immunoglobulin A chains.
research communicationsOpen access
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A new crystalline phase of the radical ion salt octamethylenetetrathiafulvalenium triiodide is reported. The synthesis in THF, the crystal structure and the Hirshfeld surface analysis are described and the new modification, designated as δ-(OMTTF
+)(I3−), is compared with the three previously known forms.
+)(I3−), is compared with the three previously known forms.organic compounds
In the structure of the title compound, C7H6Cl2O2S, the three methyl hydrogen atoms are disordered over two sets of positions with essentially equal occupancy.
research papers (metal-organic compounds)
research papers (metal-organic compounds)
research papers
This article reports the first in situ diffraction result collected under applied electric field on a hybrid improper ferroelectric which shows a subtle yet robust preference for a switching mechanism that proceeds via an unwinding of the octahedral rotation mode.
metal-organic compounds
Cobaltocenium tetrafluoroborate, [Co(C5H5)2]BF4, crystallizes in space group Cccm and packs in a way that causes the Cp2Co moiety to sit just off of the mirror plane, causing extreme disorder.
metal-organic compounds
The structure of the title compound, [Fe(Cp)2][FeCl4] (Cp = cyclopentadienyl, C5H5), was reported in 1978 in the non-centrosymmetric space group Pna21 at room temperature [Paulus & Schäfer (1978). J. Organomet. Chem. 144, 205-213]. A low-temperature data set indicates a phase transition from the non-centrosymmetric space group to the centrosymmetric Pnma. Crystals of [Fe(Cp)2][AlCl4] have also been studied at low temperature and are isomorphous with the FeCl4- complex.
cif-access (metal-organic compounds)
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-Oxo-bis[dichlorooxo(trimethylphosphine-Two molybdenum centers are bridged by an oxo group in a compound in which the metal atoms are chiral centers coordinated to two chlorides, two oxo groups and two phosphorus ligands (PMe3 and OPMe3) situated cis to one another.
metal-organic compounds
The three molybdenum centers in triaqua-1κO;2κO;3κO-bis[oxalato(1-)]-2κ2O,O′′; 3κ2O,O′′- oxalato(2-)-1κ2O,O′′-μ3-thio-tri-μ-thio-1:2κ2S; 1:3κ2S; 2:3κ2S-triangulo-trimolybdenum diethanol solvate, [Mo3S4(C2HO4)2(C2O4)(H2O)3].2C2H6O, form an equilateral triangle with an average Mo—Mo distance of 2.736 (4) Å. Each Mo atom is in a distorted octahedral environment made up of two O atoms of an oxalate ligand, one O atom of a water molecule, one capping-sulfur and two bridging-sulfur ligands. The structure is further stabilized by intermolecular hydrogen bonding between the oxalate and water ligands.
metal-organic compounds
The title complex, [Re2Cl2(C13H9O2)4].2CH2Cl2, has the well known `paddle-wheel' structure common in many M2(O2CR)4 structures and the Cl ligands occupy the axial positions. The Re atoms are joined by a quadruple bond of length 2.2363 (7) Å and each metal atom is in a pseudo-octahedral environment. The molecule contains an inversion centre and two ortho-phenyl groups of the carboxylate ligands extend out over each axial region.
research papers (inorganic compounds)
beamlines
The B21 beamline at Diamond Light Source is optimized for automated measurement of small-angle X-ray scattering from solution samples.
