Crystal structure of bis-[4-(1H-pyrrol-1-yl)phen-yl] ferrocene-1,1'-di-carboxyl-ate: a potential chemotherapeutic drug.

The title iron(II) complex, [Fe(C16H12NO2)2], crystallizes in the ortho-rhom-bic space group Pbca with the Fe(2+) cation positioned on an inversion center. The cyclo-penta-dienyl (Cp) rings adopt an anti conformation in contrast with other substituted ferrocenes in which the Cp rings appear in a nearly eclipsed conformation. The Cp and the aromatic rings are positioned out of the plane, with a twist angle of 70.20 (12)°, and the C(Cp)-C(CO) bond length is shorter than a typical C-C single bond, which suggests a partial double-bond character and delocalization with the Cp π system. The structure of the complex is compared to other functionalized ferrocenes synthesized in our laboratory

Dimethyl 2,2'-di-nitro-biphenyl-4,4'-di-carboxyl-ate.

The title compound, C16H12N2O8, exhibits two near-planar aromatic ester groups with ar-yl-ester dihedral angles of 2.1 (2) and 4.2 (3)°. The dihedral angle between the aromatic rings is 58.0 (1)°. The two nitro groups are tilted slightly from the plane of the aromatic rings, making dihedral angles of 14.1 (1) and 8.2 (2)°. In the crystal, mol-ecules are connected by weak C-H⋯O inter-actions, forming a three-dimensional network

Crystal structure of dimethyl 9H-carbazole-2,7-di-carb-oxy-late.

In the title compound, C16H13NO4, the carbazole ring system is almost planar with non-H atoms possessing a mean deviation from planarity of 0.037 Å. The two ester groups are orientated trans to one another and tilted slightly from the mean plane of the carbazole ring system, making dihedral angles of 8.12 (6) and 8.21 (5)°. In the crystal, mol-ecules are linked by pairs of N-H⋯O hydrogen bonds forming inversion dimers. The dimers are linked by parallel slipped π-π inter-actions, forming slabs propagating along the b-axis direction [inter-centroid distance = 3.6042 (8) Å, inter-planar distance = 3.3437 (5) Å, slippage = 1.345 Å]

Crystal structure of N,N,N-tris-[(1,3-benzo-thia-zol-2-yl)meth-yl]amine.

The title compound, C24H18N4S3, exhibits three near planar benzo-thia-zole systems in a pseudo-C 3 conformation. The dihedral angles between the planes of the benzo-thia-zole groups range from 112.56 (4) to 124.68 (4)° In the crystal, mol-ecules are connected to each other through three short C-H⋯N contacts, forming an infinite chain along [100]. The molecules are also linked by π-π interactions with each of the three five-membered thiazole rings. [inter-centroid distance range: 3.614 (1)-4.074 (1) Å, inter-planar distance range: 3.4806 (17)-3.6902 (15) Å, slippage range: 0.759 (3)-1.887 (3) Å]

Erratum: μ-Oxalato-bis-[bis-(triphenyl-phosphine)copper(I)] dichloro-methane disolvate. Corrigendum.

An erroneous claim in the paper by Royappa et al. [Acta Cryst. (2013), E69, m126] is corrected and a reference added for a previously published report of a closely related structure.[This corrects the article DOI: 10.1107/S1600536813002080.]

Model for the CO Poisoning of Hydrodesulfurization Catalysts. Synthesis and Structure of {Ru(CO)[PPh2SC12H7)]2Cl2}.2CH2Br2

The treatment of {Ru[(PPh2SC12H7)]2Cl2} with CO at ambient conditions results, after work up, in the isolation of the monocarbonylated species {Ru(CO)[(PPh2SC12H7)]2Cl2}, I. Crystals of I(C51H38Br4Cl20P2RuS2; F.W. = 1284.6) are triclinic; Ppa= 11.587(3), b = 13.010(4), c = 17.309(4) A, a = 93.32(2)°, p = 106.51(2)°, y = 91.29(2)°; Z= 2; V=2495(1) A\u27;d^,. = 1.709 gem 1 X(MoKa) = 0.71073 A, = 37.7 cm 1 ;R =0.0748; Rw = 0.0714 for 4141 unique reflections. The geometry about the Ru(II) center is pseudooctahedral, with the phosphine ligands in the trans configuration. The Ru-S bond distance is 2.425(3) A

2,2,3,3,5,5,6,6-Octa-p-tolyl-1,4-dioxa-2,3,5,6-tetra­germacyclo­hexane dichloro­methane disolvate

The title compound, C56H56Ge4O2·2CH2Cl2 or Tol8Ge4O2·2CH2Cl2 (Tol = p-CH3C6H4), was obtained serendipitously during the attempted synthesis of a branched oligogermane from Tol3GeNMe2 and PhGeH3. The mol­ecule contains an inversion center in the middle of the Ge4O2 ring which is in a chair conformation. The Ge—Ge bond distance is 2.4418 (5) Å and the Ge—O bond distances are 1.790 (2) and 1.785 (2) Å. The torsion angles within the Ge4O2 ring are −56.7 (1) and 56.1 (1)° for the Ge—Ge—O—Ge angles and −43.9 (1)° for the O—Ge—Ge—O angle

Zirconium and titanium complexes supported by tridentate LX2 ligands having two phenolates linked to furan, thiophene, and pyridine donors: precatalysts for propylene polymerization and oligomerization

Zirconium and titanium complexes with tridentate bis(phenolate)-donor (donor = pyridine, furan and thiophene) ligands have been prepared and investigated for applications in propylene polymerization. The ligand framework has two X-type phenolates connected to the flat heterocyclic L-type donor at the 2,6- or 2.5- positions via direct ring-ring (sp^2-sp^2)linkages. The zirconium and titanium dibenzyl complexes have been prepared by treatment of the neutral bis(phenol)-donor ligands with M(CH_2Ph)_4 (M = Ti, Zr) with loss of 2 equiv of toluene. Titanium complexes with bis(phenolate)pyridine and -furan ligands and zirconium complexes with bis(phenolate)pyridine and -thiophene ligands have been characterized by single-crystal X-ray diffraction. The solid-state structures of the bis(benzyl)titanium complexes are roughly C_2 symmetric, while the zirconium derivatives display C_s and C^1 symmetry. The bis(phenolate)pyridine titanium complexes are structurally affected by the size of the substituents substituents (CMe_3 or CEt_3) ortho to the oxygens, the larger group leading to a larger C_2 distortion. Both titanium and zirconium dibenzyl complexes were found to be catalyst precursors for the polymerization of propylene upon activation with methylaluminoxane (MAO). The activities observed for the zirconium complexes are particularly notable, exceeding 10^6 g polypropylene/mol Zr center dot h in some cases. The bis(phenolate)pyridine titanium analogues are about 10^3 times less active, but generate polymers of higher molecular weight. When activated with MAO, the titanium bis(phenolate)furan and bis(phenolate)thiophene systems were found to promote propylene oligomerization