Mcculloughdam0040

The title compound, K(+)·C5H11O8S(-)·H2O [systematic name potassium (1S,2S,3S,4R)-1,2,3,4,5-penta-hydroxy-pentane-1-sulfonate monohydrate], formed by reaction of d-lyxose with potassium hydrogen sulfite in water, crystallizes as colourless square prisms. The anion has an open-chain structure in which the S atom, the C atoms of the sugar chain and the oxygen atom of the hy-droxy-methyl group form an essentially all-trans chain with the corresponding torsion angles lying between 178.61 (12) and 157.75 (10)°. A three-dimensional bonding network exists in the crystal structure involving coordination of two crystallographically independent potassium ions by O atoms (one cation being hexa- and the other octa-coordinate, with each lying on a twofold rotation axis), and extensive inter-molecular O-H⋯O hydrogen bonding.In the title binuclear Cu(II) complex, [Cu2(C10H11O2)4(C6H6N2O)2], the two Cu(II) cations [Cu⋯Cu = 2.5990 (5) Å] are bridged by four 2,4,6-tri-methyl-benzoate (TMB) anions. The four nearest O atoms around each Cu(II) cation form distorted square-planar arrangements and the distorted square-pyramidal coordinations are completed by the pyridine N atoms of nicotinamide mol-ecules at distances of 2.164 (2) and 2.165 (2) Å, respectively. The Cu(II) cations are displaced by -0.2045 (3) and 0.2029 (3) Å from the corresponding planes formed by the nearest four O atoms. In the mol-ecule, the dihedral angles between the planes of the benzene rings and the adjacent carboxyl-ate groups are 80.6 (2), 51.4 (2), 24.4 (2) and 32.5 (2)°, while the planes of the pyridine rings are oriented at a dihedral angle of 11.28 (10)°. In the crystal, bifurcated N-H⋯O and weak C-H⋯O hydrogen bonds link the mol-ecules, enclosing R 2 (2)(8) and R 4 (4)(8) ring motifs, into a three-dimensional network. The structure contains a solvent-accessible void of 72 Å(3), but there is no solvent mol-ecule located within this void. The crystal studied was an inversion twin refined with a minor component of 0.488 (8).The title compound, K11[α-Pt(μ3-OH)2(μ3-OH0.5)Mo6(μ3-O)3(μ2-O)6O12]2·12H2O (simplified chemical formula K11[H2.5PtMo6O24]2·12H2O), containing the well-known Anderson-type heteropolyoxomolybdate anion, was obtained by hydro-thermal reaction at pH = ca 6.0. The complete polyanion dimer has 2/m symmetry. The locations of the H atoms with respect to protonated O atoms were obtained from difference Fourier maps, and confirmed by the inter-polyanion hydrogen bonds, bond-length elongation and bond-valence sums (BVSs). The title heteropolyanion has two types of protonated O atoms viz. μ3-OH, Mo2-O(H)-Pt and μ3-OH0.5 (disordered H atom). The [H2.5α-PtMo6O24](5.5-) polyanion forms a dimer, [(H2.5α-PtMo6O24)2](11-), held together by two pairs of μ3-O-H⋯μ1-O and of one disordered μ3-O⋯H⋯μ3-O hydrogen bonds. Three K(+) ions are located on special positions (two on twofold rotation axes, one on a mirror plane), and two K(+) ions are located on general positions with a reduced occupancy of 0.5. The remaining K(+) ion has a reduced occupancy of 0.25 for charge balance and reasonable displacement parameters. Naphazoline mouse As a result, the numbers of K(+) and H(+) ions in the title compound are 5.5 and 2.5, respectively.The dinuclear title complex, [Co2(C5H7O2)4(μ-OH)2] or [Co(acac)2(μ-OH)]2, where acac is acetyl-acetonate, is centrosymmetric with half of the mol-ecule per asymmetric unit. The mol-ecular structure is a dimer of octa-hedrally coordinated Co(III) atoms with four O atoms from two chelating acac ligands and two O atoms from bridging hydroxide ligands. The crystal packing features weak C-H⋯O inter-actions between neighboring mol-ecules, leading to the formation of chains normal to the ac plane. The hydroxide H atoms are not involved in hydrogen bonding because of the bulky acac ligands. This is the first crystal structure reported of a dimeric transition metal bis-acac complex with OH(-) as the bridging group.In the title compound, [Cu(C8H7O2S)2(C12H8N2)(H2O)]·H2O, the central Cu(II) atom is five-coordinated in a slightly distorted square-pyramidal environment by two N atoms from a 1,10-phenanthroline ligand, one O atom from the carboxylate group of one 4-(methyl-sulfan-yl)benzoate anion and one water O atom in the equatorial plane while the apical position is occupied by the O atom of a carboxylate group of the second anion. In the crystal, a three-dimensional supra-molecular network is formed through weak inter-molecular C-H⋯O and C-H⋯S inter-actions and π-stacking between the 1,10-phenanthroline ligand and the aromatic rings of symmetry-related 4-(methyl-sulfan-yl)benzoate ligands.The title complex, [Fe4(C5H7O2)4(CH3O)6Cl2] or [Fe4(acac)4(μ2-OMe)4(μ3-OMe)2Cl2] (acac = acetyl-acetonate), crystallizes in the ortho-rhom-bic Pbca space group with one half of the mol-ecule per asymmetric unit, the other half being completed by inversion symmetry. The core structure consists of a face-sharing double pseudo-cubane entity with two opposite corners missing. Weak C-H⋯Cl inter-molecular inter-actions result in a two-dimensional layered structure parallel to the ac plane.The title compound, [Fe(C5H5)(C27H24OPS2)], is built up from a ferrocene moiety substituted in the 1- and 2-positions by [4-(all-yloxy)phen-yl]sulfan-ylmethyl and di-phenyl-thio-phosphoryl groups, respectively. The two S atoms lie on opposite sides of the cyclo-penta-dienyl ring plane to which they are attached. In the crystal, C-H⋯S hydrogen bonds link the mol-ecules into a ribbon running parallel to the (-110) plane. C-H⋯π inter-actions link the ribbons to form a three-dimensional network.In the mol-ecules of the title compounds, (2E)-1-(3-bromo-thio-phen-2-yl)-3-(2-meth-oxy-phen-yl)prop-2-en-1-one, C14H11BrO2S, (I), which crystallizes in the space group P-1 with four independent mol-ecules in the asymmetric unit (Z' = 8), and (2E)-1-(3-bromo-thio-phen-2-yl)-3-(3,4-di-meth-oxy-phen-yl)prop-2-en-1-one, C15H13BrO3S, (II), which crystallizes with Z' = 8 in the space group I2/a, the non-H atoms are nearly coplanar. link2 The mol-ecules of (I) pack with inversion symmetry stacked diagonally along the a-axis direction. Weak C-H⋯Br intra-molecular inter-actions in each of the four mol-ecules in the asymmetric unit are observed. link3 In (II), weak C-H⋯O, bifurcated three-center inter-molecular inter-actions forming dimers along with weak C-H⋯π and π-π stacking inter-actions are observed, linking the mol-ecules into sheets along [001]. A weak C-H⋯Br intra-molecular inter-action is also present. There are no classical hydrogen bonds present in either structure.The title trihalogenated nitro-benzene derivatives, C6H2Br3NO2 and C6H2Br2INO2, crystallize in triclinic and monoclinic cells, respectively, with two mol-ecules per asymmetric unit in each case. The asymmetric unit of the tri-bromo compound features a polarized Br(δ+)⋯Br(δ-) inter-molecular halogen bond. After substitution of the Br atom in the para position with respect to the nitro group, the network of X⋯X halogen contacts is reorganized. Two inter-molecular polarized halogen bonds are then observed, which present the uncommon polarization Br(δ+)⋯I(δ-) the more electronegative site (Br) behaves as a donor and the less electronegative site (I) as an acceptor for the charge transfer.The title mol-ecular salts, C10H15N2 (+)·C6H6ClN2O2 (-), (I), and C10H15N2 (+)·C7H8ClN2O2 (-), (II), consist of 4-phenyl-piperazin-1-ium cations with a 6-chloro-5-ethyl-2,4-dioxopyrimidin-1-ide anion in (I) and a 6-chloro-5-isopropyl-2,4-dioxopyrimidin-1-ide anion in (II). Salt (I) crystallizes with two independent cations and anions in the asymmetric unit. In the crystal structures of both salts, the ions are linked via N-H⋯O and N-H⋯N hydrogen bonds, forming sheets which are parallel to (100) in (I) and to (001) in (II). In (I), the sheets are linked via C-H⋯Cl hydrogen bonds, forming a three-dimensional framework.In the crystal structure of 2,3-di-methyl-maleic anhydride, C6H6O3, the closest non-bonding inter-molecular distances, between the carbonyl C and O atoms of neighboring mol-ecules, were measured as 2.9054 (11) and 3.0509 (11) Å, which are well below the sum of the van der Waals radii for these atoms. These close contacts, as well as packing motifs similar to that of the title compound, were also found in the crystal structure of maleic anhydride itself and other 2,3-disubstituted maleic anhydrides. Computational modeling suggests that this close contact is caused by strong electrostatic inter-actions between the carbonyl C and O atoms.The crystal structure of the title salt, [Fe(C5H5)(C8H13N)](HC2O4), consists of discrete (ferrocenylmeth-yl)di-methyl-ammonium cations and hydrogen oxalate anions. The anions are connected through a strong O-H⋯O hydrogen bond, forming linear chains running parallel to [100]. The cations are linked to the anions through bifurcated N-H⋯(O,O') hydrogen bonds. Weak C-H⋯π inter-actions between neighbouring ferrocenyl moieties are also observed.In the title compound, C14H14ClN3O2, the morpholine ring adopts a chair conformation, with the exocyclic N-C bond in an equatorial orientation. The 1,6-di-hydro-pyridazine ring is essentially planar, with a maximum deviation of 0.014 (1) Å, and forms a dihedral angle of 40.16 (7)° with the plane of the benzene ring. In the crystal, pairs of centrosymmetrically related mol-ecules are linked into dimers via N-H⋯O hydrogen bonds, forming R 2 (2)(8) ring motifs. The dimers are connected via C-H⋯O and C-H⋯Cl hydrogen bonds, forming a three-dimensional network. Aromatic π-π stacking inter-actions [centroid-centroid distance = 3.6665 (9) Å] are also observed. Semi-empirical mol-ecular orbital calculations were carried out using the AM1 method. The calculated dihedral angles between the pyridizine and benzene rings and between the pyridizine and morpholine (all atoms) rings are 34.49 and 76.96°, respectively·The corresponding values obtained from the X-ray structure determination are 40.16 (7) and 12.97 (9)°, respectively. The morpholine ring of the title compound in the calculated gas-phase seems to have a quite different orientation compared to that indicated by the X-ray structure determination.The title compound, C48H75B3Cl6O3, was synthesized in two steps from β-himachalene (3,5,5,9-tetra-methyl-2,4a,5,6,7,8-hexa-hydro-1H-benzo-cyclo-hept-ene), which was isolated from the essential oil of the Atlas cedar (Cedrus Atlantica). The mol-ecule consists of an almost planar cyclo-triboroxane ring [maximum deviation = 0.036 (2) Å] linked to three identical fused ring systems with different conformations. Each of the three attached ring systems is built up from a seven-membered ring to which a six- and a three-membered ring are fused. The three six-membered rings have a twist-boat conformation, whereas the seven-membered rings display boat, chair and twist-boat conformations. The dihedral angles between the central boroxane ring and the mean planes of the attached six-membered rings are 63.67 (18), 54.89 (2) and 56.57 (19)°. The crystal packing is governed only by van der Waals inter-actions.