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Crystal structure of pyridinium tetra-iso-thio-cyanato-dipyridine-chromium(III) pyridine monosolvate.

ABSTRACT: In the crystal structure of the title compound, (C₅H₆N)[Cr(NCS)₄(C₅H₅N)₂]·C₅H₅N, the Cr^III ions are octa-hedrally coordinated by four N-bonding thio-cyanate anions and two pyridine ligands into discrete negatively charged complexes, with the Cr^III ion, as well as the two pyridine ligands, located on crystallographic mirror planes. The mean planes of the two pyridine ligands are rotated with respect to each other by 90°. Charge balance is achieved by one protonated pyridine mol-ecule that is hydrogen bonded to one additional pyridine solvent mol-ecule, with both located on crystallographic mirror planes and again rotated by exactly 90°. The pyridinium H atom was refined as disordered between both pyridine N atoms in a 70:30 ratio, leading to a linear N-H⋯N hydrogen bond. In the crystal, discrete complexes are linked by weak C-H⋯S hydrogen bonds into chains that are connected by additional C-H⋯S hydrogen bonding via the pyridinium cations and solvent mol-ecules into layers and finally into a three-dimensional network.

SUBMITTER: Neumann T

PROVIDER: S-EPMC6895946 | biostudies-literature |

REPOSITORIES: biostudies-literature

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Pyridinium bis-(pyridine-?N)tetra-kis-(thio-cyanato-?N)ferrate(III).

Project description:In the title compound, (C5H6N)[Fe(NCS)4(C5H5N)2], the Fe(III) ion is coordinated by four thio-cyanate N atoms and two pyridine N atoms in a trans arrangement, forming an FeN6 polyhedron with a slightly distorted octa-hedral geometry. Charge balance is achieved by one pyridinium cation bound to the complex anion via N-H?S hydrogen bonding. The asymmetric unit consists of one Fe(III) cation, four thio-cyanate anions, two coordinated pyridine mol-ecules and one pyridinium cation. The structure exhibits ?-? inter-actions between pyridine rings [centroid-centroid distances = 3.7267?(2), 3.7811?(2) and 3.8924?(2)?Å]. The N atom and a neighboring C atom of the pyridinium cation are statistically disordered with an occupancy ratio of 0.58?(2):0.42?(2).

| S-EPMC3684869 | biostudies-other

Pyridinium bis-(pyridine-?N)tetra-kis-(thio-cyanato-?N)ferrate(III)-pyrazine-2-carbo-nitrile-pyridine (1/4/1).

Project description:In the title compound, (C5H6N)[Fe(NCS)4(C5H5N)2]·4C5H3N3·C5H5N, the Fe(III) ion is located on an inversion centre and is six-coordinated by four N atoms of the thio-cyanate ligands and two pyridine N atoms in a trans arrangement, forming a slightly distorted octa-hedral geometry. A half-occupied H atom attached to a pyridinium cation forms an N-H?N hydrogen bond with a centrosymmetrically-related pyridine unit. Four pyrazine-2-carbo-nitrile mol-ecules crystallize per complex anion. In the crystal, ?-? stacking inter-actions are present [centroid-centroid distances = 3.6220?(9), 3.6930?(9), 3.5532?(9), 3.5803?(9) and 3.5458?(8)?Å].

| S-EPMC3647816 | biostudies-other

4-(4-Pyrid-yl)pyridinium bis-(pyridine-2,6-dicarboxyl-ato)chromium(III) tetra-hydrate.

Project description:The title compound, (C(10)H(9)N(2))[Cr(C(7)H(3)NO(4))(2)]·4H(2)O or (4,4'-bipyH)[Cr(pydc)(2)]·4H(2)O (where 4,4'-bipy is 4,4'-bipyridine and pydcH(2) is pyridine-2,6-dicarboxylic acid), was synthesized by the reaction of chromium(III) chloride hexa-hydrate with pyridine-2,6-dicarboxylic acid and 4,4'-bipyridine in a 1:2:4 molar ratio in aqueous solution. This compound is composed of an anionic complex, [Cr(pydc)(2)](-), protonated 4,4'-bipyridine as a counter-ion, (4,4'-bipyH)(+), and four uncoordinated water mol-ecules. The anion is a six-coordinate complex with a distorted octa-hedral geometry around the Cr(III) atom, formed by two tridentate pyridine-2,6-dicarboxyl-ate, pydc(2-), groups. Inter-molecular O-H⋯O, N-H⋯O and C-H⋯O hydrogen bonds, and C-O⋯π stacking inter-actions (with distances of 3.3390 (13) and 3.4575 (13) Å) connect the various components into a supra-molecular structure.

| S-EPMC2960993 | biostudies-literature

cis-(1,4,8,11-Tetra-aza-cyclo-tetra-decane-?N (4))bis(-thio-cyanato-?N)chromium(III) thio-cyanate.

Project description:The crystal structure of [Cr(NCS)2(cyclam)]NCS (cyclam = 1,4,8,11-tetra-aza-cyclo-tetra-deca-ne, C10H24N4) has been determined by using synchrotron radiation at 98?K. The Cr(III) atom is in a slightly distorted octa-hedral environment with four N atoms of the macrocyclic ligand and two N-coordinated NCS(-) anions in cis positions. The average Cr-N(cyclam) and Cr-NCS bond lengths are 2.085?(5) and 1.996?(15)?Å, respectively. In the crystal, the uncoordinating SCN(-) anion is hydrogen bonded through N-H?S and N-H?N inter-actions to neighbouring complex cations.

| S-EPMC3772415 | biostudies-other

Tetra-aceto-nitrile-lithium tetra-iso-thio-cyanato-borate.

Project description:The crystal structure of the title salt, [Li(CH3CN)4][B(NCS)4], is composed of discrete cations and anions. Both the Li and B atoms show a tetra-hedral coordination by four equal ligands. The aceto-nitrile and iso-thio-cyanate ligands are linear. The bond angles at the B atom are close to the ideal tetra-hedral value [108.92?(18)-109.94?(16)°], but the bond angles at the Li atom show larger deviations [106.15?(17)-113.70?(17)°].

| S-EPMC3647800 | biostudies-other

Syntheses, crystal structures and properties of tetra-kis-(3-methyl-pyridine-κN)bis-(iso-thio-cyanato-κN)manganese(II) and tetra-kis-(3-methyl-pyridine-κN)bis-(iso-thio-cyanato-κN)iron(II).

Project description:The reaction of Mn(NCS)2 or Fe(NCS)2 with 3-methyl-pyridine (C6H7N) leads to the formation of two isostructural compounds with compositions [Mn(NCS)2(C6H7N)4] (1) and [Fe(NCS)2(C6H7N)4] (2). IR spectroscopic investigations indicate that only terminally coordinated thio-cyanate anions are present. This is confirmed by single-crystal structure analysis, which shows that their crystal structures consist of discrete centrosymmetric complexes, in which the metal cations are octa-hedrally coordinated by two N-bonded thio-cyanate anions and four 3-methyl-pyridine ligands. X-ray powder diffraction (XRPD) proves that pure samples have been obtained. Thermogravimetric measurements show that decomposition starts at about 90°C and that the two coligands are removed in one step for 1 whereas for 2 no clearly resolved steps are visible. XRPD measurements of the residue obtained after the first mass loss of 1 show that a new and unknown crystalline compound has been formed.

| S-EPMC9260356 | biostudies-literature

Bis[4-(dimethyl-amino)-pyridinium] bis-[4-(dimethyl-amino)-pyridine-?N (1)]tetra-kis-(thio-cyanato-?N)manganate(II).

Project description:In the crystal structure of the title compound, (C7H11N2)2[Mn(NCS)4(C7H10N2)2], the manganese(II) cations are coordinated by four N-bonded thio-cyanate anions and two N-bonded 4-(dimethyl-amino)-pyridine ligands into discrete complex dianions. For charge balance, two 4-(dimethylamino)pyridine counter cations are present, which do not coordinate to the metal cation. The asymmetric unit consists of one manganese(II) cation, four thio-cyanate anions and two 4-(dimethyl-amino)-pyridine ligands, as well as two protonated 4-(dimethyl-amino)-pyridinium cations. The discrete complex anions are connected to the non-coordinating pyridinium cations by weak N-H?S hydrogen-bonding inter-actions.

| S-EPMC3588772 | biostudies-literature

Crystal structure of octa-kis-(4-meth-oxy-pyridinium) bis-(4-meth-oxy-pyridine-?N)tetra-kis-(thio-cyanato-?N)ferrate(III) bis-[(4-meth-oxypyri-dine-?N)pentakis-(thio-cyanato-?N)ferrate(III)] hexa-kis-(thio-cyanato-?N)ferrate(III) with iron in three different octa-hedral coordination environments.

Project description:The crystal structure of the title salt, (C6H8NO)8[Fe(NCS)4(C6H7NO)2][Fe(NCS)5(C6H7NO)]2[Fe(NCS)6], comprises three negatively charged octa-hedral FeIII complexes with different coordination environments in which the FeIII atoms are coordinated by a different number of thio-cyanate anions and 4-meth-oxy-pyridine ligands. Charge balance is achieved by 4-meth-oxy-pyridinium cations. The asymmetric unit consists of three FeIII cations, one of which is located on a centre of inversion, one on a twofold rotation axis and one in a general position, and ten thio-cyanate anions, two 4-meth-oxy-pyridine ligands and 4-meth-oxy-pyridinium cations (one of which is disordered over two sets of sites). Beside to Coulombic inter-actions between organic cations and the ferrate(III) anions, weak N-H?S hydrogen-bonding inter-actions involving the pyridinium N-H groups of the cations and the thio-cyanate S atoms of the complex anions are mainly responsible for the cohesion of the crystal structure.

| S-EPMC5947788 | biostudies-literature

Crystal structure of bis-[trans-(1,4,8,11-tetra-aza-cyclo-tetra-decane-?(4) N)bis-(thio-cyanato-?N)chromium(III)] tetra-chlorido-zincate from synchrotron data.

Project description:The structure of the title compound, [Cr(NCS)2(cyclam)]2[ZnCl4] (cyclam = 1,4,8,11-tetra-aza-cyclo-tetra-decane, C10H24N4), has been determined from synchrotron data. The asymmetric unit contains two independent halves of the Cr(III) complex cations and half of a tetra-chlorido-zincate anion. In each complex cation, the Cr(III) atom is coordinated by the four N atoms of the cyclam ligand in the equatorial plane and by two N-bound NCS(-) anions in a trans axial arrangement, displaying a distorted octa-hedral geometry with crystallographic inversion symmetry. The mean Cr-N(cyclam) and Cr-N(NCS) bond lengths are 2.065?(4) and 1.995?(6)?Å, respectively. The macrocyclic cyclam moieties adopt centrosymmetric trans-III configurations with six- and five-membered chelate rings in chair and gauche configurations, respectively. The [ZnCl4](2-) anion, which lies about a twofold rotation axis, has a slightly distorted tetra-hedral geometry. The crystal packing is stabilized by hydrogen-bonding inter-actions between the N-H groups of the cyclam ligands, the S atoms of the NCS(-) groups and the Cl(-) ligands of the anion.

| S-EPMC4420107 | biostudies-literature

Crystal structures of tetra-kis-(pyridine-4-thio-amide-κN)bis-(thio-cyanato-κN)cobalt(II) monohydrate and bis-(pyridine-4-thio-amide-κN)bis-(thio-cyanato-κN)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

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