Miroslav Slouf

Charge density study of hydrogen [(2,4-diaminopyrimidin-1-io)methyl]phosphonate monohydrate

The crystal structure and charge density of hydrogen (2,4-diaminopyrimidin-1-io)methyl]phosphonate monohydrate, C(5)H(9)N(4)O(3)P x H(2)O, have been determined by means of single-crystal X-ray diffraction. Diffraction data were collected at 105 K with Mo K alpha radiation to a resolution of sin theta/lambda = 1.08 A(-1). A four-circle diffractometer equipped with a CCD area detector was used to collect 50 161 reflections over 3 d. 6082 unique reflections with I > 3 sigma(I) were used in the multipole model to map the deformation electron density and gave the final statistical factors R(F) = 0.0329, wR(F) = 0.0235 and g.o.f. = 1.37. Structure determination revealed that two O atoms in the crystal structure of the title compound act as hydrogen-bond acceptors for more than one hydrogen bond. Examination of deformation electron density maps showed preferential polarization of the lone-pair electron density of the two O atoms into the shortest hydrogen bonds.

Preparation and solid-state characterization of nickel(II) complexes with 1'-(diphenylphosphino)ferrocenecarboxylic acid

1′-(Diphenylphosphino)ferrocenecarboxylic acid (Hdpf) reacts with nickel(II) halides and nickel(II) thiocyanate to give the paramagnetic complexes [NiX2(Hdpf-κP)2] (X = Cl, 1; Br, 2; I, 3) and the diamagnetic planar isothiocyanato complex [Ni(SCN-κN)2(Hdpf-κP)2] (4), respectively. In situ neutralization of Hdpf followed by reaction with nickel(II) sulfate affords the salt [Ni(dpf)2] (5). The halide complexes 1–3 easily undergo dissociative decomposition in polar donor solvents; compound 5 is insoluble in all common solvents. All compounds were characterized by IR and UV/vis spectroscopies and magnetic measurements in the solid state. The solid-state structure of the solvate 4·2CHCl3 was determined by single-crystal X-ray diffraction. A series of complexes, including the ligand Hdpf and its Ca salt (6) as reference compounds, were further studied by X-ray photoelectron spectroscopy. Spectral data and magnetic measurements indicate compound 5 contains the dpf − anion as a P,O-coordinated ligand.

Bis­(acridine-N)(nitrato-O,O′)silver(I)

The title complex, [Ag(NO(3))(C(13)H(9)N)(2)], is the first complex of silver and acridine to be reported. The silver coordination is distorted trigonal. The N-Ag-N angle involving the N atoms of the acridine ligands is 145.84 (6) degrees. The nitrate ion coordinates to silver as an asymmetrically chelating bidentate ligand. The crystal structure consists of neutral complex molecules linked into chains by means of attractive pi-pi interactions among the parallel acridine ligands.

(Acridine-N)trichlorogold(III).

The title compound, [AuCl(3)(C(13)H(9)N)], is the first complex of gold and acridine to be reported. The coordination sphere of the Au atom is square planar. The crystal structure is built up of neutral complex molecules linked into chains by means of attractive pi--pi interactions between the parallel acridine ligands.

Bis(2-carboxy­anilinium) sulfate monohydrate

The title compound, 2C7H8NO2+·SO42−·H2O, (I), exhibits a complex three-dimensional network of hydrogen bonds, involving all hydrogen donor atoms. A total of ten hydrogen bonds are present in the asymmetric unit, five of which are three-centre hydrogen bonds with one hydrogen donor and two acceptors. The suitability of the compound for possiblecharge–density study was investigated. As the quality of crystals did not seem sufficient for this purpose, no further experiments were carried out.