Showing papers in "Acta Crystallographica Section E-structure Reports Online in 2009"

Abstract: In the crystal structure of the title compound, C13H11NO3S, the conformation of the N—H bond in the C—SO2—NH—C(O)—C segment is anti to the C=O bond. The molecule is twisted at theN atom with a dihedral angle of 86.5(1)° between the sulfonyl benzene ring and the —SO2—NH—C=O segment. Furthermore, the dihedral angle between the two benzene rings is 80.3(1)°. The crystal structure features inversion-related dimers linked by pairs of N—H⋯O(S) hydrogen bonds.

Abstract: The title NiII complex, [Ni(C7H4ClO2)2(C6H6N2O)2(H2O)2], is centrosymmetric with the Ni atom located on an inversion centre. The mol­ecule contains two 2-chloro­benzoate (CB) and two nicotinamide (NA) ligands and two water mol­ecules, all ligands being monodentate. The four O atoms in the equatorial plane around the Ni atom form a slightly distorted square-planar arrangement, while the slightly distorted octa­hedral coordination is completed by the two N atoms of the NA ligands in the axial positions. The dihedral angle between the carboxyl group and the adjacent benzene ring is 29.48 (16)°, while the pyridine and benzene rings are oriented at a dihedral angle of 83.16 (5)°. In the crystal structure, O—H⋯O and N—H⋯O hydrogen bonds link the mol­ecules into infinite chains. π–π Contacts between the benzene and pyridine rings [centroid–centroid distance = 3.952 (1) A] may further stabilize the crystal structure. There is also a C—H⋯π inter­action.

Abstract: The title NiII complex, [Ni(C7H4BrO2)2(C6H6N2O)2(H2O)2], is centrosymmetric. It contains two 2-bromo­benzoate (BB) ligands, two nicotinamide (NA) ligands and two water mol­ecules, all of them being monodentate. The four O atoms in the equatorial plane around the Ni atom form a slightly distorted square-planar arrangement, while the slightly distorted octa­hedral coordination is completed by the two N atoms of the NA ligands in the axial positions. The dihedral angle between the carboxyl­ate group and the adjacent benzene ring is 30.81 (17)°, while the pyridine and benzene rings are oriented at a dihedral angle of 84.66 (6)°. In the crystal structure, O—H⋯O and N—H⋯O hydrogen bonds link the mol­ecules into a supra­molecular structure. A weak C—H⋯π inter­action is also found.

Abstract: The Schiff base mol­ecule of the title compound, C15H14N2O4·H2O, adopts a trans configuration with respect to the C=N double bond; the Schiff base itself is almost planar (r.m.s. deviation for all non-H atoms = 0.040 A). The amido N atom is the hydrogen-bond donor to the water mol­ecule, which is the hydrogen-bond donor to the hydr­oxy groups of two neighboring mol­ecules. One of the hydroxyl groups acts as an intra­molecular and the other as an inter­molecular hydrogen-bond donor.

Abstract: Crystals of the title compound, {(C6H5C2H4NH3)2[PbBr4]}n, were grown at room temperature from a solution in N,N-dimethyl­formamide (DMF) using nitro­methane as the poor solvent. This perovskite-type organic–inorganic hybrid compound consists of well ordered sheets of corner-sharing disordered PbBr6 octa­hedra separated by bilayers of phenethyl­ammonium cations. The octa­hedra are rotated and tilted due to N—H⋯Br hydrogen bonds with the ammonium groups, generating a superstructure in the unit cell similar to that of the tetra­chloridoplumbate (C6H5C2H4NH3)2[PbCl4].

Abstract: The title compound, [Mn(C7H4ClO2)2(C10H14N2O)2(H2O)2], is a monomeric complex with the MnII atom lying on an inversion center. It contains two 4-chloro­benzoate and two diethyl­nicotinamide ligands and two water mol­ecules, all of which are monodentate. The four O atoms in the equatorial plane around the Mn atom form a slightly distorted square-planar arrangement, while the distorted octa­hedral geometry is completed by two N atoms in the axial positions. In the crystal structure, O—H⋯O hydrogen bonds link the mol­ecules into an infinite chain.

Abstract: In the title compound, C14H12ClN3OS, the short exocyclic N—C bond lengths indicate resonance in the thiourea part of the mol­ecule. The title compound is stabilized by an intra­molecular N—H⋯N hydrogen bond, which results in the formation of a six-membered ring. In addition, it shows a synperiplanar conformation between the thio­carbonyl group and the pyridine group. Inter­molecular N—H⋯S and C—H⋯O inter­actions are also present.

Abstract: In the title ZnII complex, [Zn(C8H8NO2)2(C6H6N2O)2]·H2O, the Zn atom is coordinated by two 4-methyl­amino­benzoate (MAB) and two isonicotinamide (INA) ligands in a distorted trigonal-bipyramidal geometry; one of the MAB ions acts as a bidentate ligand while the other MAB and the two INA are monodentate ligands. The dihedral angles between the carboxyl groups and the adjacent benzene rings are 8.52 (22) and 5.10 (14)°. In the crystal, inter­molecular O—H⋯O and N—H⋯O hydrogen bonding links the mol­ecules into a supra­molecular structure. Weak inter­molecular C—H⋯O inter­actions are also present.

Abstract: In the title complex, [Ni(C23H28N2O4)]·H2O, the NiII ion is coordinated by the N2O2 unit of the tetra­dentate Schiff base ligand in a slightly distorted planar geometry. The asymmetric unit of the title compound comprises one complex mol­ecule and a water mol­ecule of crystallization. The H atoms of the water mol­ecule make bifurcated inter­molecular hydrogen bonds with the O atoms of the phenolate and eth­oxy groups with R12(5) and R12(6) ring motifs, which may, in part, influence the mol­ecular configuration. The dihedral angle between the two benzene rings is 31.43 (5)°. The crystal structure is further stabilized by inter­molecular C—H⋯O and C—H⋯π inter­actions, which link neighbouring mol­ecules into one-dimensional extended chains along the a axis. An inter­esting feature of the crystal structure is the short inter­molecular C⋯C [3.3044 (14) A] contact which is shorter than the sum of the van der Waals radii.

Abstract: This paper reports the crystal structure of tetra­sodium diiron tris(phosphate), Na4Fe2+Fe3+(PO4)3, which has been synthesized hydro­thermally at 773 K and 0.1 GPa. The crystal structure has been refined in the space group R\overline{3}c and is identical to that of γ-NASICON. The heteropolyhedral framework is based on a regular alternation, in three dimensions, of corner-sharing PO4 tetra­hedra and FeO6 octa­hedra, constituting so-called `lantern units' stacked along the c axis. The Na+ cations are distributed over two crystallographic sites: the six-coordinated Na1 site which lies between two `lantern units', and the eight-coordinated Na2 site which lies at the same z value as the P site.

Abstract: The complete mol­ecule of the title compound, [ZnI2(C12H12N2)], is generated by crystallograpic twofold symmetry, with the ZnII atom lying on the rotation axis. The ZnII atom is coordinated by the N,N-bidentate 6,6′-dimethyl-2,2′-bipyridine ligand and two iodide ions, resulting in a distorted ZnN2I2 tetra­hedral geometry for the metal. In the crystal, there are weak π–π contacts between the pyridine rings [centroid–centroid distance = 3.978 (3) A].

Abstract: The reaction of Zn(NO3)2 with pyridine-2,6-dicarboxylic acid (pydcH2) and acridine (acr) in aqueous solution leads to the formation of the title compound, (C13H10N)[Zn(C7H3NO4)(C7H4NO4)]·5H2O or (acrH)[Zn(pydcH)(pydc)]·5H2O. In the title compound, the ZnII atom is coordinated by four O atoms and two N atoms from the tridentate chelating rings of (pydc)2− and (pydcH)− anions. The geometry of the resulting ZnN2O4 coordination can be described as distorted octa­hedral. To balance the charges, one protonated acridine (acrH)+ cation is present. In the crystal structure, extensive O—H⋯O and N—H⋯O hydrogen bonds involving acrH+, the complex anion and uncoordinated water mol­ecules form a three-dimensional network.

Abstract: In the cystal structure of the title compound, (2-hy­droxy­ethyl)trimethylammonium dihydrogen phosphate, C5H14NO+·H2PO4−, two anions create dimeric structures via two O—H⋯O hydrogen bonds. The hydrogen-bonded dimers are connected by another O—H⋯O hydrogen bond with the hydroxyl groups of the cations, constructing a columner structure along the a axis. A number of C—H⋯O interactions are also present.

Abstract: In the title compound [systematic name 5-de­oxy-5-fluoro-N-(pent­yloxycarbon­yl)cytidine], C15H22FN3O6, the pentyl chain is disordered over two positions with refined occupancies of 0.53 (5) and 0.47 (5). The furan ring assumes an envelope conformation. In the crystal, inter­molecular N—H⋯O hydrogen bonds link the mol­ecules into chains propagating along the b axis. The crystal packing exhibits electrostatic inter­actions between the 5-fluoro­pyrimidin-2(1H)-one fragments of neighbouring mol­ecules as indicated by short O⋯C [2.875 (3) and 2.961 (3) A] and F⋯C [2.886 (3) A] contacts.

Abstract: In the title compound, C16H16N2O3, the benzohydrazide group is not planar and the mol­ecule exists in a trans configuration with respect to the methyl­idene unit The dihedral angle between the two substituted benzene rings is 269 (2)° In the crystal structure, the mol­ecular packing is stabilized by intra­molecular O—H⋯N and inter­molecular N—H⋯O hydrogen bonds The inter­molecular hydrogen bonding forms chains parallel to the b axis

Abstract: The title CoII complex, [Co(C9H10NO2)2(C6H6N2O)(H2O)2], contains two 4-dimethyl­amino­benzoate (DMAB) anions, one isonicotinamide (INA) ligand and two coordinated water mol­ecules. One of the DMAB anions acts as a bidentate ligand, while the other is monodentate. The four O atoms in the equatorial plane around the Co atom form a highly distorted square-planar arrangement, while the distorted octa­hedral coordination geometry is completed by the N atom of the INA ligand and the O atom of the second water mol­ecule in the axial positions. An intra­molecular O—H⋯O hydrogen bond between the monodentate-coordinated carboxyl group and a coordinated water mol­ecule results in a six-membered ring with an envelope conformation. The dihedral angles between the carboxyl groups and the adjacent benzene rings are 4.29 (10)° for the monodentate ligand and 2.31 (13)° for the bidentate ligand, while the two benzene rings are oriented at a dihedral angle of 65.02 (5)°. The dihedral angles between the pyridine and benzene rings are 11.21 (5)° for the monodentate ligand and 74.60 (5)° for the bidentate ligand. In the crystal structure, inter­molecular O—H⋯O, O—H⋯N and N—H⋯O hydrogen bonds link the mol­ecules into a supra­molecular structure.

Abstract: The title MnII complex, [Mn(C9H10NO2)2(C6H6N2O)(H2O)2], contains two 4-(dimethylamino)benzoate (DMAB) anions, one isonicotinamide (INA) ligand and two coordinated water mol­ecules. One of the DMAB anions acts as a bidentate ligand, while the other is monodentate. The four O atoms in the equatorial plane around the Mn atom form a highly distorted square-planar arrangement, while the distorted octa­hedral coordination geometry is completed by the N atom of the INA ligand and the O atom of the second water mol­ecule in the axial positions. In the crystal structure, strong inter­molecular O—H⋯O, O—H⋯N and N—H⋯O hydrogen bonds link the mol­ecules into a two-dimensional network parallel to (010). Two weak C—H⋯π inter­actions are also found.

Abstract: The asymmetric unit of the title CdII complex, [Cd(C8H5O3)2(C6H6N2O)2(H2O)]·H2O, contains two 4-formyl­benzoate (FB), two isonicotinamide (INA) ligands, one coordinated and one uncoordinated water mol­ecule; the FB ions act as bidentate ligands The coordination number of the Cd(II) atom is seven within a CdO5N2 donor set Intra­molecular O—H⋯O hydrogen bonds link the uncoordinated water mol­ecules to the carboxyl groups The dihedral angle between the carboxyl­ate groups and the adjacent benzene rings are 1753 (13) and 1655 (14)° In the crystal structure, inter­molecular O—H⋯O, N—H⋯O, N—H⋯N and C—H⋯O hydrogen bonds link the mol­ecules into a supra­molecular structure The amide group of one of the INA ligands is disordered over two orientations, with an occupancy ratio of 0759 (3):0241 (3)

Abstract: In the title complex, [Ni(C21H24N2O4)]·1.78H2O, the NiII ion has a slightly distorted planar geometry, coordinated by the two N and two O atoms of the tetra­dentate Schiff base ligand, with a mean deviation of 0.272 A from the NiN2O2 plane. The N and O donor atoms are mutually cis. The dihedral angle between two benzene rings of the ligand is 38.86 (8)°. There are also three solvent water mol­ecules, two of which lie across different crystallographic twofold rotation axes; one of these is partially occupied with a refined occupancy factor of 0.570 (7). The water mol­ecules are linked together as tetra­mers in R22(8) ring motifs, which also connect two neighbouring mol­ecules of the complex through a network of O—H⋯O hydrogen bonds. The crystal structure is further stabilized by inter­molecular C—H⋯O and C—H⋯π inter­actions, which link neighbouring mol­ecules into extended chains along the b axis. Other inter­esting features of the crystal structure are the short inter­molecular C⋯C [3.204 (3)–3.365 (3) A] and the C⋯O [3.199 (2)–3.205 (2) A] contacts which are shorter than the sum of the van der Waals radii of these atoms.

Abstract: Crystals of the title compound (DBTTF), C14H8S4, feature a triclinic polymorph different from two known monoclinic polymorphs. In this form, there are two independent centrosymmetric half-mol­ecules in the asymmetric unit. Although the mol­ecular orientations are relatively similar to one of monoclinic polymorphs, the packing motif is different.

Abstract: In the monomeric title complex, [Mn(C7H4ClO2)2(C10H14N2O)2(H2O)2], the MnII atom is located on a crystallographic centre of inversion. The asymmetric unit contains one 2-chloro­benzoate (CB) ligand, one diethyl­nicotinamide (DENA) ligand and one coordinated water mol­ecule, all ligands being monodentate. The four O atoms in the equatorial plane around the Mn atom form a slightly distorted square-planar arrangement, while the slightly distorted octa­hedral coordination is completed by the two pyridine N atoms of the DENA ligands in the axial positions. The dihedral angle between the carboxyl group and the adjacent benzene ring is 77.9 (11)°, while the pyridine and benzene rings are oriented at a dihedral angle of 45.94 (5)°. In the crystal structure, inter­molecular O—H⋯O hydrogen bonds link the mol­ecules into infinite chains.

Abstract: The title compound, C16H17NO, is a Schiff base which adopts the phenol–imine tautomeric form in the solid state. The mol­ecule is almost planar, with a dihedral angle of 4.61 (4)° between the aromatic rings. The molecular structure is stabilized by an intramolecular O—H⋯N hydrogen bond which generates a six membered ring.

Abstract: Crystals of the title compound, C57H85N9O9·CH4O, the methanol solvate of a nine peptide polypeptide, cyclo-(Pro-Pro-Phe-Phe-Leu-Ile-Ile-Leu-Val), were obtained after separation of the cyclic peptide from flax oil. The cyclo­linopeptide A (CLP-A) mol­ecules are linked in chains along the a axis by N—H⋯O hydrogen bonds. Each methanol O atom is hydrogen bonded to one O atom and two N—H groups in the same CLP-A mol­ecule. There are a total of eight hydrogen bonds in each CLP-A–MeOH unit.

Abstract: All the non-H atoms of the title compound, C10H10N4O3, are almost coplanar, the maximum deviation from planarity being 0.065 (3) A. The dihedral angle between the aromatic rings is 1.66 (6)°. The mol­ecule adopts the enol–imine tautomeric form with an intra­molecular hydrogen-bonding inter­action between the Schiff base N atom and the hydr­oxy group. In the crystal, inter­molecular N—H⋯O and O—H⋯O hydrogen bonds link the mol­ecules into a three-dimensional network.

Abstract: The Ir centre in the title complex, [Ir(C11H6F2N)2(C6H4NO2)], is six-coordinated in a slightly distorted octa­hedral IrC2N3O fashion.

Abstract: In the title compound, [ZnCl2(C12H12N2)], the complete mol­ecule is generated by crystallographic mirror symmetry, with the Zn atom and both chloride ions lying on the reflecting plane, yielding a distorted ZnN2Cl2 tetra­hedral coordination for the metal ion. In the crystal, there are π–π contacts between the pyridine rings [centroid–centroid distance = 3.7857 (17) A].

Abstract: The mol­ecule of the title heteroaryl chalcone, C16H16O4S, which consists of substituted thio­phene and benzene rings bridged by the prop-2-en-1-one group, is slightly twisted. The dihedral angle between the thio­phene and 3,4,5-trimethoxy­phenyl rings is 12.18 (4)°. The three meth­oxy groups have two different conformations; two meth­oxy groups are coplanar [C—O—C—C torsion angles = −1.38 (12) and 0.47 (12)°] whereas the third is (-)-synclinal with the benzene ring. In the crystal structure, adjacent mol­ecules are linked in a face-to-side manner into chains along the c axis by weak C—H⋯O(enone) inter­actions. These chains are stacked along the b axis by weak C—H⋯O(meth­oxy) inter­actions.

Abstract: The binuclear title compound, [Hf2(C5HF6O2)6(OH)2]·C3H6O, contains an HfIV atom which is eight coordinated and surrounded by three chelating β-diketonato 1,1,1,5,5,5-hexa­fluoro­acetyl­acetonate (hfaa) ligands and two bridging OH groups situated on a twofold rotation axis. The HfO8 coordination polyhedron shows a slightly distorted Archimedean square anti-prismatic coordination with average Hf—O, C—O, C—CMe distances of 2.19 (2), 1.26 (2) and 1.49 (2) A, respectively, and an O—Hf—O bite angle of 75.3 (5)°. Weak O—H⋯O hydrogen bonding inter­actions are observed between one of the bridging hydr­oxy groups and the disordered solvent mol­ecule.

Abstract: The title organic salt, C4H6N3O+·C4H3O4−·C4H5N3O, was synthesized from cytosine base and maleic acid. An intra­molecular O—H⋯O hydrogen bond occurs in the hydrogen maleate anion. The crystal packing is stabilized by inter­molecular N—H⋯O, N—H⋯N and C—H⋯O hydrogen bonds, giving rise to a nearly planar two-dimensional network parallel to (101).

Abstract: In the title compound, [Hg(CN)2(C9H20N2S)2], the Hg atom lies on a twofold rotation axis. There is only half a mol­ecule in the asymmetric unit. The Hg atom has a distorted tetra­hedral coordination involving the S atoms of two 1-butyl-3-propyl­thio­urea groups and the C atoms of the two CN− anions. In the crystal packing, adjacent mol­ecules are connected by inter­molecular N—H⋯N and N—H⋯S hydrogen bonds, forming infinite chains in three dimensions.