1-acetyl-3-[benzoyl(4-methoxyphenyl)methylene]-2,3-dihydro-1H-indol-2-one.

In the title compound, C25H19NO4, the indole moiety is not completely planar, the heterocyclic ring being distorted very slightly towards a half-chair conformation. The benzoyl and 4-methoxyphenyl substituents are individually almost planar and are in a bisecting and nearly perpendicular configuration, respectively, with respect to the plane of the indole moiety. The molecular and packing structures in the crystal are stabilized by intramolecular and intermolecular C-H...O interactions.

Diethyl 1-(p-fluorophenyl)-5-oxo-3-(2-thienyl)pyrrolidine-2,2-dicarboxylate.

In the title compound, C20H20FNO5S, the pyrrolidine ring adopts an envelope conformation. The fluorophenyl and thiophene rings are individually planar. The molecular and crystal structures are stabilized by intra- and intermolecular C-H...O interactions.

The 143 and 300 K polymorphs of hexamethylenetetraminium 2,4-dinitrophenolate monohydrate.

The title compound, 3,5,7-triaza-1-azoniatricyclo[3.3.1.1(3,7)]decane 2,4-dinitrophenolate monohydrate, C6H13N4+*C6H3N2O5-*H2O, the 1:1 hydrate adduct of hexamethylenetetramine (HMT) and 2,4-dinitrophenol, undergoes a temperature phase transition. In the room-temperature phase, the adduct crystallizes in the monoclinic P2(1)/m space group, whereas in the low-temperature phase, the adduct crystallizes in the triclinic P1 space group. This phase transition is reversible, with the transition temperature at 273 K, and the phase transition is governed by hydrogen bonds and weak interactions. In both these temperature-dependent polymorphs, the crystal structure is alternately layered with sheets of hexamethylenetetramine and sheets of dinitrophenol stacked along the c axis. The hexamethylenetetramine and dinitrophenol moieties are linked by intermolecular hydrogen bonds. The water molecule in the adduct plays an important role, forming O-H...O hydrogen bonds which, together with C-H...O hydrogen bonds, bridge the adducts into molecular ribbons. Extra hydrogen bonds and weak interactions exist for the low-temperature polymorph and these interconnect the molecular ribbons into a three-dimensional packing structure. Also in these two temperature-dependent polymorphs, dinitrophenol acts as a hydrogen-bond acceptor and HMT acts as a hydrogen-bond donor.

Atomic charges of cerbinal.

The molecule of the title compound, methyl 1-formyl-6-oxa-6H-indene-4-carboxylate, C(11)H(8)O(4), is planar. There are weak C--H...O intramolecular interactions and an intermolecular hydrogen bond in the structure, and these influence the crystal packing.

On the short carbonyl bond in bis[mu-1,2-benzisothiazol-3(2H)-one 1,1-dioxido-kappa2N:O]bis[[1,2-benzisothiazol-3(2H)-one 1,1-dioxido-kappaN]bis(imidazole)copper(II)].

The short carbonyl bond in the title compound, [Cu(2)(C(7)H(4)NO(3)S)(4)(C(3)H(4)N(2))(4)] [Liu, Huang, Li & Lin (1991). Acta Cryst. C47, 41-43], is an artifact of disorder in the isothiazol-3(2H)-one 1,1-dioxide part of the 1,2-benzisothiazol-3(2H)-one entity. In the present redetermination, all bond dimensions in the centrosymmetric dinuclear molecule are normal. The five-coordinate Cu atom shows trigonal-bipyramidal coordination. Hydrogen bonds from the imidazole donor ligand link adjacent molecules into a two-dimensional layer structure.

Methyl (SR)-10-chloro-1,2,3,4,5,6-hexahydro-6-hydroxy-8-methoxy-1-methyl-1,9-phenanthroline-6-carboxylate.

In the title compound, C(16)H(19)ClN(2)O(4), the pyridine ring is nearly planar, the piperidine ring is non-planar and the cyclohexane ring adopts a screw-boat conformation. The carboxylate group makes a dihedral angle of 80.9 (2) degrees with the least-squares plane through the cyclohexane ring.

1,4-Methano-11a-methyl-4,4a,11,11a-tetrahydro-1H-benzo[b]fluoren-11-one.

The title compound, C(19)H(16)O, crystallizes with two molecules of opposite chirality in the asymmetric unit. In both molecules, the naphthalene and cyclopentanone moieties are individually planar. The two cyclopentane rings adopt envelope conformations, while the cyclohexane ring adopts a boat conformation.

A mixed-valence manganese(III)-manganese(IV) di-mu-oxo complex, [(cyclam)MnO]2(ClO4)2(NO3).

The title dinuclear di-mu-oxo-bis[(1,4,8,11-tetraazacyclotetradecane-kappa(4)N)manganese(III,IV)] diperchlorate nitrate complex, [Mn(2)O(2)(C(10)H(24)N(4))(2)](ClO(4))(2)(NO(3)) or [(cyclam)MnO](2)(ClO(4))(2)(NO(3)), was self-assembled by the reaction of Mn(2+) with 1,4,8,11-tetraazacyclotetradecane in aqueous media. The structure of this compound consists of a centrosymmetric binuclear [(cyclam)MnO](3+) unit, two perchlorate anions and one nitrate anion. While the low-temperature electron paramagnetic resonance spectra show a typical 16-line signal for a di-mu-oxo Mn(III)/Mn(IV) dimer, the magnetic susceptibility studies also confirm a characteristic antiferromagnetic coupling between the electronic spins of the Mn(IV) and Mn(III) ions.

(2-Methylquinolin-8-olato)iron(III) and -copper(II) complexes.

The crystal structures of tris(2-methylquinolin-8-olato-N,O)iron(III), [Fe(C10H8NO)3], (I), and aquabis(2-methylquinolin-8-olato-N,O)copper(II), [Cu(C10H8NO)2(H2O)], (II), have been determined. Compound (I) has a distorted octahedral configuration, in which the central Fe atom is coordinated by three N atoms and three O atoms from three 2-methylquinolin-8-olate ligands. The three Fe-O bond distances are in the range 1.934 (2)-1.947 (2) A, while the three Fe-N bond distances range from 2.204 (2) to 2.405 (2) A. In compound (II), the central Cu(II) atom and H2O group lie on the crystallographic twofold axis and the coordination geometry of the Cu(II) atom is close to trigonal bipyramidal, with the three O atoms in the basal plane and the two N atoms in apical positions. The Cu-N bond length is 2.018 (5) A. The Cu-O bond length in the basal positions is 1.991 (4) A, while the Cu-O bond length in the apical position is 2.273 (6) A. There is an intermolecular OW-H...O hydrogen bond which links the molecules into a linear chain along the b axis.

Bis(O,O'-di-p-tolyldithiophosphato-S,S')(1,10-phenanthroline-N,N')nickel(II).

The title coordination complex, [Ni(C14H14O2PS2)2(C12H8N2)] or [Ni(pMePh-dtp)2(phen)] (phen is 1,10-phenanthroline; dtp is diaryldithiophosphate), has a non-crystallographic twofold axis of symmetry through the Ni atom and the phen moiety. Two O,O-di-p-tolyldithiophosphate (dtp) ions act as bidentate ligands. The central metal atom is coordinated by four S atoms from two dtp groups and two N atoms from the phen ligand. The title compound displays distorted octahedral geometry around the central Ni atom.

[3,3'-[2,2'-(ethylenedioxy)dibenzylidene]bis(S-methyl dithiocarbazate)]-nickel](II).

The tetradentate N(2)S(2) Schiff base ligand 3,3'-[2,2'-(ethylenedioxy)dibenzylidene]bis(S-methyl dithiocarbazate) (H(2)L), prepared by the condensation of S-methyl dithiocarbazate with 1,4-bis(2-formylphenyl)-1,4-dioxabutane in a 1:2 molar ratio, reacts with nickel acetate to form the title neutral metal complex, [Ni(C(20)H(20)N(4)O(2)S(4))]. The X-ray structure of the complex shows a distorted square-planar geometry around the Ni atom. The monomeric units are weakly associated into dimers via a long Ni.S interaction [3.569 (1) A]. These dimeric units are then linked by C-H.S intermolecular contacts to form a polymeric chain along the a axis.

catena-Poly[[bis(thiocyanato-N)-lead(II)]-mu-1,2-bis(4-pyridyl)-ethane-N:N'].

In the title coordination polymer, [Pb(NCS)(2)(C(12)H(12)N(2))], the coordination geometry about the Pb(II) atom is a distorted octahedron, composed of two N atoms from bpe ligands [bpe is 1,2-bis(4-pyridyl)ethane], two other N atoms from NCS(-) groups and two neighbouring S atoms through short contacts. The trans-bpe ligands act as bridges between two Pb(II) centres resulting in the formation of a linear chain. The terminal S atoms of the NCS(-) ligands make short contacts with the Pb(II) atom of neighbouring chains to form an infinite two-dimensional polymeric structure.

Bis[2,2'-ethylenedioxydibenzaldehyde bis(thiocarbohydrazide)] tris(pyridine) solvate.

The title compound, a novel 30-membered 2:2 macrocyclic thiocarbohydrazone, C(34)H(32)N(8)O(4)S(2) x 3C(5)H(5)N, has been prepared and crystallographically characterized. The molecule of the compound is twisted. One dioxabutane group is boat-like in shape, whereas the other is highly disordered. The crystal structure is stabilized by inter- and intramolecular hydrogen bonds.

Bis(dicyclohexylammonium 3-thienylacetate).

The triclinic cell of the title compound contains 2C(12)H(24)N(+) x 2C(6)H(5)O(2)S(-) ion pairs that are linked by four hydrogen bonds [N...O = 2.728 (3) and 2.758 (3) A] across a centre of inversion.

A donor-acceptor compound composed of a dinuclear zinc(II) complex of a robson macrocycle with 8-methylquinoline

A donor-acceptor compound, diaqua-1kappaO,2kappaO-[&mgr;-11, 23-dimethyl-3,7,15,19-tetraazatricyclo[19.3.1.1(9,13)]hexacosa-1(25), 2,7,9,11,13(26),14,19,21,23-decaene-25,26-diolato-1kappa(4)N(3),N(7), O(25),O(26):2kappa(4)N(15),N(19),O(25),O(26)]dizinc(II) diperchlorate bis(8-methylquinoline) ethanol disolvate, [Zn(2)(C(24)H(26)N(4)O(2))(H(2)O)(2)](ClO(4))(2).2C(10)H(9)N. 2C(2)H(6)O, obtained by the reaction of a dinuclear zinc(II) complex of a Robson macrocycle (acceptor) and 8-methylquinoline (donor), lies about an inversion centre and the coordination about the unique Zn atom is a distorted square pyramid. The fifth coordination site is occupied by the water molecule, Zn-O = 2.016 (2) A, and the average macrocyclic Zn-O and Zn-N distances are 2.059 (6) and 2.059 (3) A, respectively.