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Crystal structure of fac-aquatricarbonyl[(S)-valin-ato-?(2) N,O]-rhenium(I).

ABSTRACT: In the mol-ecule of the title compound, [Re(C5H10NO2)(CO)3(H2O)], the Re(I) atom adopts a distorted octa-hedral coordination sphere defined by one aqua and three carbonyl ligands as well as one amino N and one carboxyl-ate O atom of the chelating valinate anion. The carbonyl ligands are arranged in a fac-configuration around the Re(I) ion. In the crystal, an intricate hydrogen-bonding system under participation of two O-H, two N-H and one C-H donor groups and the carboxyl-ate and carbonyl O atoms as acceptor groups contribute to the formation of a three-dimensional supra-molecular network.

SUBMITTER: Piletska KO

PROVIDER: S-EPMC4910339 | biostudies-other | 2016 Apr

REPOSITORIES: biostudies-other

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Crystal structure of fac-aquatricarbonyl[(S)-valin-ato-κ(2) N,O]-rhenium(I).

Piletska Kseniia O KO Domasevitch Kostiantyn V KV Shtemenko Alexander V AV

Acta crystallographica. Section E, Crystallographic communications 20160331 Pt 4

In the mol-ecule of the title compound, [Re(C5H10NO2)(CO)3(H2O)], the Re(I) atom adopts a distorted octa-hedral coordination sphere defined by one aqua and three carbonyl ligands as well as one amino N and one carboxyl-ate O atom of the chelating valinate anion. The carbonyl ligands are arranged in a fac-configuration around the Re(I) ion. In the crystal, an intricate hydrogen-bonding system under participation of two O-H, two N-H and one C-H donor groups and the carboxyl-ate and carbonyl O atom ...[more]

PMID: 27375894

Similar Datasets

Crystal structure of fac-tricarbon-yl(quinoline-2-carboxyl-ato-κ(2) N,O)(tri-phenyl-arsane-κAs)rhenium(I).

Project description:In the title compound, [Re(C10H6NO2)(CO)3{As(C6H5)3}], the coordination environment of Re(I) is that of a distorted octa-hedron. Three coordination sites are occupied by three carbonyl groups in a facial arrangement and the remaining three sites by tri-phenyl-arsane and deprotonated quinaldic acid in As-mono- and N,O-bidentate fashions, respectively. In the crystal, the complexes are linked through weak C-H⋯O hydrogen bonds, forming a three-dimensional network. It worth noting that, as far as we know, this complex is the first Re(I) tri-phenyl-arsane tricarbonyl compound to be reported.

| S-EPMC4770954 | biostudies-literature

Crystal structure of fac-tricarbon-yl(cyclo-hexyl isocyanide-?C)(quinoline-2-carboxyl-ato-?(2) N,O)rhenium(I).

Project description:In the title compound, [Re(C10H6NO2)(C7H11N)(CO)3], the Re(I) atom is coordinated by three carbonyl ligands in a facial arrangement and by the N, O and C atoms from a chelating quinaldate anion and a monodentate isocyanide ligand, respectively. The resultant C4NO coordination sphere is distorted octa-hedral. A lengthening of the axial Re-CO bond trans to the isocyanide ligand is indicative of the trans effect. Individual complexes are stacked into rods parallel to [001] through displaced ?-? inter-actions. Weak C-H?O hydrogen-bonding inter-actions between the rods lead to the formation of layers parallel to (010). These layers are stacked along [010] by C-H?H-C van der Waals contacts.

| S-EPMC4778812 | biostudies-other

fac-Aceto-nitrile-tricarbon-yl(di-methyl-carbamodi-thio-ato-?2S,S')rhenium(I): crystal structure and Hirshfeld surface analysis.

Project description:The title compound, [Re(C3H6NS2)(C2H3N)(CO)3], features an octa-hedrally coordinated ReI atom within a C3NS2 donor set defined by three carbonyl ligands in a facial arrangement, an aceto-nitrile N atom and two S atoms derived from a symmetrically coordinating di-thio-carbamate ligand. In the crystal, di-thio-carbamate-methyl-H?O(carbon-yl) inter-actions lead to supra-molecular chains along [36-1]; both di-thio-carbamate S atoms participate in intra-molecular methyl-H?S inter-actions. Further but weaker aceto-nitrile-C-H?O(carbonyl) inter-actions assemble mol-ecules in the ab plane. The nature of the supra-molecular assembly was also probed by a Hirshfeld surface analysis. Despite their weak nature, the C-H?O contacts are predominant on the Hirshfeld surface and, indeed, on those of related [Re(CO)3(C3H6NS2)L] structures.

| S-EPMC5290568 | biostudies-literature

Crystal structure of bromido-fac-tricarbon-yl[5-phenyl-3-(pyridin-2-yl)-1H-1,2,4-triazole-?(2) N,N']rhenium(I).

Project description:In the title compound, [ReBr(C13H10N4)(CO)3], the Re(I) atom has a distorted octa-hedral coordination environment. Two N atoms of the 5-phenyl-3-(pyridin-2-yl)-1H-1,2,4-triazole ligand and two of the three carbonyl groups occupy the equatorial plane of the complex, with the third carbonyl ligand and the bromide ligand in the axial positions. The three carbonyl ligands are arranged in a fac configuration around the Re(I) atom. Mutual N-H?Br hydrogen bonds arrange mol-ecules into centrosymmetric dimers. Additional stabilization within the crystal structure is provided by C-H?O and C-H?Br hydrogen bonds, as well as by slipped ?-? stacking inter-actions [centroid-to-centroid distance = 3.785?(5)?Å], defining a three-dimensional network.

| S-EPMC4257395 | biostudies-literature

Crystal structure of fac-tri-carbonyl-chlorido-bis-(4-hy-droxy-pyridine)-rhenium(I)-pyridin-4(1H)-one (1/1).

Project description:The asymmetric unit of the title compound, [ReCl(C5H5NO)2(CO)3]·C5H5NO, contains one mol-ecule of the complex fac-[ReCl(4-pyOH)2(CO)3] (where 4-pyOH represents 4-hy-droxy-pyridine) and one mol-ecule of pyridin-4(1H)-one (4-HpyO). In the mol-ecule of the complex, the Re atom is coordinated to two N atoms of the two 4-pyOH ligands, three carbonyl C atoms, in a facial configuration, and the Cl atom. The resulting geometry is slightly distorted octa-hedral. In the crystal structure, both fragments are associated by hydrogen bonds; two 4-HpyO mol-ecules bridge between two mol-ecules of the complex using the O=C group as acceptor for two different HO- groups of coordinated 4-pyOH from two neighbouring metal complexes. The resulting square arrangements are extented into infinite chains by hydrogen bonds involving the N-H groups of the 4-HpyO mol-ecule and the chloride ligands. The chains are further stabilized by π-stacking inter-actions.

| S-EPMC5730316 | biostudies-literature

fac-Bis(acetonitrile-?N)tricarbonyl-(trifluoro-acetato-?O)rhenium(I).

Project description:In the title compound, [Re(CF(3)COO)(CH(3)CN)(2)(CO)(3)], the Re atom has a distorted octa-hedral configuration. The two acetonitrile mol-ecules and two of the three carbonyl groups occupy the equatorial plane of the complex, with the third carbonyl ligand and the trifluoroacetato ligand in the axial positions. The three carbonyl ligands are arranged in a fac configuration around the Re atom. The CF(3) segment of the trifluoroacetato ligand shows rotational disorder and the refined site-occupancy factors of the disordered parts are ca 0.5/0.5. The crystal structure is stabilized by C-H?O and C-H?F hydrogen bonds.

| S-EPMC2959409 | biostudies-literature

fac-Bromidotricarbonyl[2-(diisopropylphosphanyl)benzaldehyde-?(2)O,P]rhenium(I).

Project description:The structure of the title complex, [ReBr(C(13)H(19)OP)(CO)(3)], displays a facial coordination of the three CO ligands and a ?(2)O,P coordination mode of the 2-diisopropyl-phosphino-benzaldehyde ligands. The Re-C bond distance for the CO ligand trans to the P atom is, due to its trans influence, elongated to 1.943?(3)?Å, showing that this CO ligand is more weakly bound to the Re centre than the other two.

| S-EPMC3435616 | biostudies-literature

fac-Tricarbon-yl(pyridine-?N)(1,1,1-trifluoro-acetyl-acetonato-?O,O')rhenium(I).

Project description:In the title compound, [Re(C(5)H(4)F(3)O(2))(C(5)H(5)N)(CO)(3)], the Re(I) atom is six-coordinated owing to bonding by three carbonyl ligands arranged in a fac configuration, two O atoms from the bidentate 1,1,1-trifluoro-acetyl-acetonate ligand and an N atom from a pyridine ligand. In the crystal, the mol-ecules pack in layers, diagonally, in a head-to-tail fashion across the ab plane. These layers are stabilsed by inter-molecular C-H?O and C-H?F hydrogen bonds.

| S-EPMC3247548 | biostudies-literature

fac-Tris(pyridine-2-carboxyl-ato-?N,O)cobalt(III).

Project description:In the title compound, [Co(C(6)H(4)NO(2))(3)], the Co(III) ion lies on a threefold rotation axis and is in a distorted octa-hedral environment defined by three N and three O donor atoms from three fac-disposed pyridine-2-carboxyl-ate ligands. The ligands are coordinated in a chelate fashion, forming three five-membered rings. In the crystal, translationally related complex molecules are organized into columns along [001] via C-H?O hydrogen bonds.

| S-EPMC3247521 | biostudies-literature

Crystal structure of the cis and trans polymorphs of bis-[?-2-(1,3-benzo-thia-zol-2-yl)phenolato]-?3N,O:O;?3O:N,O-bis-[fac-tri-carbonyl-rhenium(I)].

Project description:The title dinuclear complex, [Re2(C13H8NOS)2(CO)6], crystallizes in two polymorphs where the 2-(1,3-benzo-thia-zol-2-yl)phenolate ligands and two carbonyl groups are trans- (I) or cis-arranged (II) with respect to the [Re2O2(CO)4] core. Polymorphs I and II exhibit a crystallographically imposed centre of symmetry and a twofold rotation axis, respectively. The structures may be described as being formed by two octa-hedrally distorted metal-coordinating units fused through ?-oxido bridges, leading to edge-sharing dimers. The crystal packing is governed by C-H?O hydrogen-bonding inter-actions, forming chains parallel to the c axis in I and a three-dimensional network in II.

| S-EPMC5290588 | biostudies-literature

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