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Crystal structure of di-ethano-lbis(thio-cyanato)-bis(urotropine)cobalt(II) and tetra-ethano-lbis(thio-cyanato)-cobalt(II)-urotropine (1/2).

ABSTRACT: The reaction of one equivalent Co(NCS)₂ with four equivalents of urotropine (hexa-methyl-ene-tetra-mine) in ethanol leads to the formation of two compounds, namely, bis-(ethanol-κO)bis-(thio-cyanato-κN)bis-(urotropine-κN)cobalt(II), [Co(NCS)₂(C₆H₁₂N₄)₂(C₂H₆O)₂] (1), and tetra-kis-(ethanol-κO)bis-(thio-cyanato-κN)cobalt(II)-urotropine (1/2), [Co(NCS)₂(C₂H₆O)₄]·2C₆H₁₂N₄ (2). In 1, the Co cations are located on centers of inversion and are sixfold coordinated by two terminal N-bonded thio-cyanate anions, two ethanol and two urotropine ligands whereas in 2 the cobalt cations occupy position Wyckoff position c and are sixfold coordinated by two anionic ligands and four ethanol ligands. Compound 2 contains two additional urotropine solvate mol-ecules per formula unit, which are hydrogen bonded to the complexes. In both compounds, the building blocks are connected via inter-molecular O-H⋯N (1 and 2) and C-H⋯S (1) hydrogen bonding to form three-dimensional networks.

SUBMITTER: Krebs C

PROVIDER: S-EPMC8739191 | biostudies-literature |

REPOSITORIES: biostudies-literature

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Crystal structure of bis-(tetra-methyl-thio-urea-?S)bis(thio-cyanato-?N)cobalt(II).

Project description:In the course of systematic investigations on the synthesis of Co(NCS)2 coordination compounds with different thio-urea ligands, the title compound, [Co(NCS)2(C5H12N2S)2], was obtained. In this compound the CoII cations are coordinated by two crystallographically independent N-bonded thio-cyanate anions and two tetra-methyl-thio-urea ligands into discrete complexes that are located in general positions and show a strongly distorted tetra-hedral geometry. Inter-molecular C-H?S hydrogen bonds of different strength can be observed between the discrete complexes, which are connected by pairs of hydrogen bonds into zigzag-like chains that elongate in the b-axis direction. These chains are additionally linked by strong C-H?S hydrogen bonds along the a-axis direction, resulting in the formation of layers that are parallel to the ab plane. There is also one weak intra-molecular C-H?S hydrogen bond between two neighbouring thio-urea ligands within the complexes. Comparison of the experimental PXRD pattern with that calculated from the single-crystal data prove that a pure phase has been obtained. Thermoanalytical investigations reveal that this compound melts at 364?K and decomposes upon further heating.

| S-EPMC7405571 | biostudies-literature

Crystal structure of bis-(N,N'-di-methyl-thio-urea-?S)bis-(thio-cyanato-?N)cobalt(II).

Project description:During systematic investigations on the synthesis of coordination polymers with Co(NCS)2 involving different thio-urea derivatives as coligands, crystals of the title compound Co(NCS)2(N,N'-di-methyl-thio-urea)2, or [Co(C3H8N2S)2(NCS)2], were obtained. These crystals were non-merohedric twins and therefore, a twin refinement using data in HKLF-5 format was performed. In the crystal structure of this compound, the CoII cations are coordinated by two N-terminally bonded thio-cyanate anions as well as two S-bonding N,N'-di-methyl-thio-urea mol-ecules, forming two crystallographically independent discrete complexes each with a strongly distorted tetra-hedral geometry. An intricate network of inter-molecular N-H?S and C-H?S hydrogen bonds can be found between the complexes. The thermogravimetric curve of the title compound shows two discrete steps in which all coligand mol-ecules have been emitted, which is also accompanied by partial decomposition of the cobalt thio-cyanate. If the measurement is stopped after the first mass loss, only broad reflections of CoS can be found in the XRPD pattern of the residue, which proves that this compound decomposes completely upon heating. However, at lower temperatures an endothermic signal can be found in the DTA and DSC curve, which corresponds to melting, as proven by thermomicroscopy.

| S-EPMC7472772 | biostudies-literature

Crystal structure of the tetra-aqua-bis-(thio-cyanato-?N)cobalt(II)-caffeine-water (1/2/4) co-crystal.

Project description:In the structure of the title compound [systematic name: tetra-aqua-bis-(thio-cyanato-?N)cobalt(II)-1,3,7-trimethyl-1,2,3,6-tetra-hydro-7H-purine-2,6-dione-water (1/2/4)], [Co(NCS)2(H2O)4]·2C8H10N4O2·4H2O, the cobalt(II) cation lies on an inversion centre and is coordinated in a slightly distorted octa-hedral geometry by the oxygen atoms of four water mol-ecules and two N atoms of two trans-arranged thio-cyanate anions. In the crystal, the complex mol-ecules inter-act with the caffeine mol-ecules through O-H?N, O-H?O and C-H?S hydrogen bonds and ?-? inter-actions [centroid-to-centroid distance = 3.4715?(5)?Å], forming layers parallel to the ab plane, which are further connected into a three-dimensional network by O-H?O and O-H?S hydrogen bonds involving the non-coordinating water mol-ecules.

| S-EPMC5499273 | biostudies-literature

Crystal structure of di-aqua-bis-(2,6-di-methyl-pyrazine-?N)bis-(thio-cyanato-?N)cobalt(II) 2,5-di-methyl-pyrazine tris-olvate.

Project description:In the crystal structure of the title compound, [Co(NCS)2(C6H8N2)2(H2O)2]·3C6H8N2, the Co(II) cation is coordinated by two terminally N-bound thio-cyanate anions, two water mol-ecules and two 2,6-di-methyl-pyrazine ligands, forming a discrete complex with a slightly distorted octa-hedral N4O2 coordination environment. The asymmetric unit contains one Co(II) cation and three halves of 2,5-di-methyl-pyrazine solvate mol-ecules, all entities being completed by inversion symmetry, as well as one thio-cyanate anion, an aqua ligand and a 2,6-di-methyl-pyrazine ligand, all in general positions. In the crystal, discrete complexes are arranged in a way that cavities are formed where the noncoordinating 2,5-di-methyl-pyrazine mol-ecules are located. The coordination of the latter to the metal is prevented due to the bulky methyl groups in vicinal positions to the N atoms, leading to a preferential coordination through the 2,6-di-methyl-pyrazine ligands. The complex mol-ecules are linked by O-H?N hydrogen bonds between the water H atoms and the N atoms of 2,5-di-methyl-pyrazine solvent mol-ecules, leading to a layered structure extending parallel to (100).

| S-EPMC4719868 | biostudies-literature

Crystal structures of tetra-kis-(pyridine-4-thio-amide-?N)bis-(thio-cyanato-?N)cobalt(II) monohydrate and bis-(pyridine-4-thio-amide-?N)bis-(thio-cyanato-?N)zinc(II).

Project description:Reaction of Co(NCS)2 and Zn(NCS)2 with 4-pyridine-thio-amide led to the formation of compounds with composition [Co(NCS)2(C6H6N2S)4]·H2O (1) and [Zn(NCS)2(C6H6N2S)2] (2), respectively. The asymmetric unit of compound 1, consists of one cobalt(II) cation, two thio-cyanate anions, four 4-pyridine-thio-amide ligands and one water mol-ecule whereas that of compound 2 comprises one zinc(II) cation that is located on a twofold rotation axis as well as one thio-cyanate anion and one 4-pyridine-thio-amide ligand in general positions. In the structure of compound 1, the cobalt(II) cations are octa-hedrally coordinated by two terminal N-bonding thio-cyanate anions and by the N atoms of four 4-pyridine-thio-amide ligands, resulting in discrete and slightly distorted octa-hedral complexes. These complexes are linked into a three-dimensional network via inter-molecular N-H?S hydrogen bonding between the amino H atoms and the thio-cyanate S atoms. From this arrangement, channels are formed in which the water mol-ecules are embedded and linked to the host structure by inter-molecular O-H?S and N-H?O hydrogen bonding. In the structure of compound 2, the zinc(II) cations are tetra-hedrally coordinated by two N-bonding thio-cyanate anions and the N atoms of two 4-pyridine-thio-amide ligands into discrete complexes. These complexes are likewise connected into a three-dimensional network by inter-molecular N-H?S hydrogen bonding between the amino H atoms and the thio-amide S atoms.

| S-EPMC5956324 | biostudies-literature

catena-Poly[[bis-(thio-cyanato-?N)cobalt(II)]-di-?-thio-urea-?(4)S:S].

Project description:In the title polymeric complex, [Co(NCS)(2){SC(NH(2))(2)}(2)](n), the asymmetric unit comprises a Co(II) ion, which is situated on an inversion centre, an N-bound thio-cyanate anion and a ?(2)-bridging thio-urea mol-ecule. The Co(II) atom is coordinated in a distorted octa-hedral fashion within an N(2)S(4) donor set. The bridging thio-urea ligands link Co(II) ions into a polymeric chain extending along [100]. The mol-ecular conformation is stabilized by intra-molecular N-H?N hydrogen bonds, which generate S(6) ring motifs. The crystal packing is stabilized by N-H?S inter-actions, which connect the chains into a three-dimensional architecture.

| S-EPMC3414167 | biostudies-literature

Crystal structure of bis-(3,5-di-methyl-pyridine-?N)bis-(methanol-?O)bis-(thio-cyanato-?N)cobalt(II).

Project description:The asymmetric unit of the title complex, [Co(NCS)2(C7H9N)2(CH3OH)2], comprises of one CoII cation located on a centre of inversion, one thio-cyanate ligand, one methanol ligand and one 3,5-di-methyl-pyridine ligand. The CoII cation is octa-hedrally coordinated by two terminal N-bonding thio-cyanate anions, two methanol mol-ecules and two 3,5-di-methyl-pyridine ligands into a discrete complex. The complex mol-ecules are linked by inter-molecular O-H?S hydrogen bonding into chains that elongate in the direction parallel to the b axis.

| S-EPMC5137618 | biostudies-literature

Crystal structure of bis-(thio-cyanato-?S)bis-(thio-urea-?S)mercury(II).

Project description:In the title complex, [Hg(NCS)2(CH4N2S)2], the Hg(II) atom is four-coordinated having an irregular four-coordinate geometry composed of four thione S atoms of two thio-cyanate groups and two thio-urea groups. The S-Hg-S angles are 172.02?(9)° for the trans-thio-cyanate S atoms and 90.14?(5)° for the cis-thio-urea S atoms. The mol-ecular structure is stabilized by an intra-molecular N-H?S hydrogen bond, which forms an S(6) ring motif. In the crystal, mol-ecules are linked by a number of N-H?N and N-H?S hydrogen bonds, forming a three-dimensional framework. The first report of the crystal structure of this compound appeared in 1966 [Korczynski (1966 ?). Rocz. Chem. 40, 547-569] with an extremely high R factor of 17.2%, and no mention of how the data were collected.

| S-EPMC4384628 | biostudies-literature

Crystal structures of bis-[4-(di-methyl-amino)-pyridinium] tetra-kis-(thio-cyanato-?N)manganate(II) and tris-[4-(di-methyl-amino)-pyridinium] penta-kis(thio-cyanato-?N)manganate(II).

Project description:The crystal structures of the title salts, (C7H11N2)2[Mn(NCS)4] (1) and (C7H11N2)3[Mn(NCS)5] (2), consist of manganese(II) cations that are tetra-hedrally (1) or trigonal-bipyramidally (2) coordinated to four or five terminal N-bonded thio-cyanate ligands, respectively, into discrete anionic complexes. The negative charge is compensated by two (1) or three (2) 4-(di-methyl-amino)-pyridinium cations, which are protonated at the pyridine N atom. The asymmetric unit of compound 1 consists of one anionic complex and two 4-(di-methyl-amino)-pyridinium cations, whereas that of compound 2 consists of two anionic complexes and six 4-(di-methyl-amino)-pyridinium cations, all of them located in general positions. These complexes are linked by N-H?S, C-H?S and C-H?N hydrogen-bonding inter-actions between the 4-(di-methyl-amino)-pyridinium cations and the thio-cyanate ligands into three-dimensional network structures.

| S-EPMC5778477 | biostudies-literature

Crystal structure of tetra-kis-[μ2-2-(di-methyl-amino)-ethano-lato-κ(3) N,O:O]di-μ3-hydroxido-di-thio-cyanato-κ(2) N-dichromium(III)dilead(II) di-thio-cyanate aceto-nitrile monosolvate.

Project description:The tetra-nuclear complex cation of the title compound, [Cr2Pb2(NCS)2(OH)2(C4H10NO)4](SCN)2·CH3CN, lies on an inversion centre. The main structural feature of the cation is a distorted seco-norcubane Pb2Cr2O6 cage with a central four-membered Cr2O2 ring. The Cr(III) ion is coordinated in a distorted octa-hedron, which involves two N atoms of one bidentate ligand and one thio-cyanate anion, two μ2-O atoms of 2-(di-methyl-amino)-ethano-late ligands and two μ3-O atoms of hydroxide ions. The coordination geometry of the Pb(II) ion is a distorted disphenoid, which involves one N atom, two μ2-O atoms and one μ3-O atom. In addition, weak Pb⋯S inter-actions involving the coordinating and non-coordinating thio-cyanate anions are observed. In the crystal, the complex cations are linked through the thio-cyanate anions via the Pb⋯S inter-actions and O-H⋯N hydrogen bonds into chains along the c axis. The chains are further linked together via S⋯S contacts. The contribution of the disordered solvent aceto-nitrile mol-ecule was removed with the SQUEEZE [Spek (2015 ▸). Acta Cryst. C71, 9-18] procedure in PLATON. The solvent is included in the reported mol-ecular formula, weight and density.

| S-EPMC4910341 | biostudies-literature

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