RESUMO
Cocrystallizations of trans-[PtX'2(NCNR2)2] (R2 = Me2, X' = Cl 1a, Br 1b, I 1c; R2 = (CH2)5, X' = I 2c) with SbX3 (X = Cl, Br, I) gave 1:2 cocrystals 1a·2SbCl3, 1b·2SbBr3, 1c·2SbCl3, 1c·2SbBr3, 1c·2SbI3, and 2c·2SbI3. In all six X-ray structures, the association of the molecular coformers is achieved mainly by SbIII···dz2[PtII] metal-involving intermolecular pnictogen bonding. Density functional theory (DFT) calculations (based on experimentally determined geometries) using both gas-phase and solid-state approximations revealed that a σ-(Sb)-hole interacts with an area of negative potential associated with the dz2-orbital of the positively charged platinum(II) sites, thus forming a pnictogen bond whose energy falls in the range between -7.3 and -16.9 kcal/mol.
RESUMO
The co-crystallization of the lead(II) complex [Pb(S2CNEt2)2] with tetraiodoethylene (C2I4) gave the co-crystal, [Pb(S2CNEt2)2]â½C2I4, whose X-ray structure exhibits only a small change of the crystal parameters than those in the parent [Pb(S2CNEt2)2]. The supramolecular organization of the co-crystal is largely determined by an interplay between Pbâ¯S tetrel bonding (TeB) and Iâ¯S halogen bonding (HaB) with comparable contributions from these non-covalent contacts; the TeBs observed in the parent complex, [Pb(S2CNEt2)2], remain unchanged in the co-crystal. An analysis of the theoretical calculation data, performed for the crystal and cluster models of [Pb(S2CNEt2)2]â½C2I4, revealed the non-covalent nature of the Pbâ¯S TeB (-5.41 and -7.78 kcal/mol) and Iâ¯S HaB (-7.26 and -11.37 kcal/mol) interactions and indicate that in the co-crystal these non-covalent forces are similar in energy.
Assuntos
Ditiocarb , Halogênios , Halogênios/química , Hidrocarbonetos Iodados , Chumbo , Modelos MolecularesRESUMO
In the title compound, [CuK(2)(C(3)N(2)O(3))(2)(H(2)O)(3)](n), the Cu(2+) atom is in a distorted square-pyramidal coordination geometry. Two N atoms belonging to the oxime groups and two O atoms belonging to the carboxyl-ate groups of two trans-disposed doubly deprotonated residues of 2-cyano-2-(hy-droxy-imino)-acetic acid make up the basal plane and the apical position is occupied by the water mol-ecule. The neighboring Cu-containing moieties are linked into a three-dimensional framework by K-O and K-N contacts formed by two potassium cations with the carboxyl-ate and the oxime O atoms and the nitrile N atoms of the ligand. The environments of the K(+) cations are complemented to octa- and nona-coordinated, by K-O contacts with H(2)O mol-ecules. The crystal structure features O-Hâ¯O hydrogen bonds.
RESUMO
In the title complex, cis-[PtCl(4)(C(3)H(4)N(2))(2)], the Pt(IV) ion lies on a twofold rotation axis and is coordinated in a slightly distorted octa-hedral geometry. The dihedral angle between the imidazole rings is 69.9â (2)°. In the crystal, mol-ecules are linked by N-Hâ¯Cl hydrogen bonds, forming a three-dimensional network.
RESUMO
In the title compound, [CoNa(2)(C(7)H(3)NO(4))(2)(H(2)O)(2)](n), the Co(II) atom is coordinated by two pyridine N atoms and four carboxyl-ate O atoms from two doubly deprotonated pyridine-2,6-dicarboxyl-ate ligands in a distorted octa-hedral geometry. One Na(+) cation is coordinated by three carboxyl-ate O atoms and two water mol-ecules and the other is coordinated by five carboxyl-ate O atoms and two water mol-ecules in an irregular geometry. The bis-(pyridine-2,6-dicarboxyl-ato)cobalt complex units are connected by Na(+) cations and bridging water mol-ecules into a three-dimensional coordination network. O-Hâ¯O hydrogen bonds are formed between the water mol-ecules and the carboxyl-ate O atoms.