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Crystal structure of the 1:2 adduct of bis-(piperidinium) sulfate and 1,3-di-methyl-thio-urea.

ABSTRACT: In the title compound, 2C5H12N+·SO42-·2C3H8N2S, the C=S groups of the two independent 1,3-di-methyl-urea mol-ecules and the sulfur atom of the anion lie on twofold axes. The packing is centred on bis-(piperidinium) sulfate ribbons parallel to the c axis; the cations are hydrogen bonded to the sulfate by N-H?O and C-H?O inter-actions. The 1,3-di-methyl-urea mol-ecules are also hydrogen bonded to sulfate O atoms, and project outwards from the ribbon parallel to the b axis.

SUBMITTER: Doring C

PROVIDER: S-EPMC5418776 | biostudies-literature | 2017 May

REPOSITORIES: biostudies-literature

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Crystal structure of the 1:2 adduct of bis-(piperidinium) sulfate and 1,3-di-methyl-thio-urea.

Döring Cindy C Lueck Julian F D JFD Jones Peter G PG

Acta crystallographica. Section E, Crystallographic communications 20170404 Pt 5

In the title compound, 2C5H12N+·SO42-·2C3H8N2S, the C=S groups of the two independent 1,3-di-methyl-urea mol-ecules and the sulfur atom of the anion lie on twofold axes. The packing is centred on bis-(piperidinium) sulfate ribbons parallel to the c axis; the cations are hydrogen bonded to the sulfate by N-H⋯O and C-H⋯O inter-actions. The 1,3-di-methyl-urea mol-ecules are also hydrogen bonded to sulfate ...[more]

PMID: 28529768

Similar Datasets

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 di-chlorido-bis-(N,N'-di-methyl-thio-urea-κS)mercury(II).

Project description:The mol-ecular structure of the title compound, [HgCl2(C3H8N2S)2], has point group symmetry 2, with the twofold rotation axis passing through the Hg(II) atom. The latter is coordinated by two Cl atoms and two N,N'-di-methyl-thio-urea (Dmtu) ligands through their S atoms, defining a distorted tetra-hedral coordination sphere with bond angles in the range 102.47 (4)-118.32 (4)°. Intra- and inter-molecular hydrogen bonds of the type N-H⋯Cl with S(6) and R 2 (2)(12) ring motifs are present. The inter-molecular contacts make up polymeric chains extending parallel to [101].

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Crystal structure of [1,3-bis-(di-phenyl-phosphan-yl)propane-?(2) P,P'](N,N'-di-methyl-thio-urea-?S)(thio-cyanato-?N)copper(I).

Project description:The asymmetric unit of the title compound, [Cu(NCS)(C3H8N2S)(C27H26P2)], contains two independent mononuclear complex mol-ecules. In each, the Cu(I) ion exhibits a distorted tetra-hedral geometry by coordination with two P atoms from one 1,3-bis(diphenylphosphino)propane (dppm) ligand, one terminal S atom of one N,N'-di-methyl-thio-urea (dmtu) ligand and one terminal N atom of the thio-cyanato ligand. The dppp ligand is involved in a bidentate coordination mode with the Cu(I) ion, forming a six-membered CuP2C3 ring. In both mol-ecules, the coordination of the dmtu ligand is further stabilized by an intra-molecular N-H?N hydrogen bond with an S(6) graph-set motif. In the crystal, mol-ecules are linked by N-H?S hydrogen bonds forming a zigzag chain along the a-axis direction. In one independent mol-ecule, one of the phenyl rings of the dppp ligand is disordered over two sites with refined occupancies 0.639?(11):0.361?(11) and this corresponds with a mutual disorder of the dmtu ligand in the other independent mol-ecule giving the same ratio of refined occupancies. The structure was refined as a two-component inversion twin.

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1,3-Bis(3-methyl-phen-yl)thio-urea: triclinic polymorph.

Project description:The title compound, C(15)H(16)N(2)S, crystallizes with two molecules in the asymmetric unit. The crystallographic behaviour of the two isomers is different. The mol-ecules are dimerized, forming an R(2) (2)(8) ring motif due to inter-molecular N-H?S hydrogen bonds. C-H?S hydrogen bonds form R(2) (2)(12) ring motifs. In one molecule, the dihedral angle between the benzene rings is 62.54?(6)°, whereas in the other it is 79.54?(6)°. The H atoms of one of the methyl groups in each molecule are disordered over two sites, with occupancy ratios of 0.52?(3):0.48?(3) and 0.60?(3):0.40?(3).

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Crystal structure of (1,3-di-methyl-thio-urea-?S)tris-(tri-phenyl-phosphane-?P)silver(I) acetate.

Project description:In the mononuclear title salt, [Ag(C3H8N2S)(C18H15P)3](CH3COO), the Ag(I) ion exhibits a distorted tetra-hedral coordination sphere defined by three P atoms from three tri-phenyl-phosphane ligands and one S atom from a 1,3-di--methyl-thio-urea ligand. In the crystal, the acetate anion is linked with the complex cation via duplex N-H?O hydrogen bonds [graph-set motif R (2) 2(8)].

| S-EPMC4186141 | biostudies-literature

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.

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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 structure of bis-(di-methyl-ammonium) hexa-aqua-cobalt(II) bis-(sulfate) dihydrate.

Project description:The title salt, (C2H8N)2[Co(H2O)6)](SO4)2·2H2O, is isotypic with (C2H8N)2[Ni(H2O)6)](SO4)2·2H2O. The Co-O bond lengths in the [Co(H2O)6](2+) complex cation show very similar distances as in the related Tutton salt (NH4)2[Co(H2O)6)](SO4)2 [average 2.093?(17)?Å], but are significantly longer than in the isotypic Ni(II) compound (?d ? 0.04?Å). The cobalt cation reaches an overall bond-valence sum of 1.97 valence units. The S-O distances are nearly equal, ranging from 1.454?(4) to 1.470?(3)?Å [mean 1.465?(12)?Å]; however, the O-S-O angles vary clearly from 108.1?(2) to 110.2?(2)° [average bond angle 109.5?(9)°]. The non-coordinating water mol-ecules and di-methyl-ammonium cations connect the sulfate tetrahedra and the [Co(H2O)6](2+) octa-hedron via O-H?O and N-H?O hydrogen bonds of weak up to medium strength into a three-dimensional framework whereby the complex metal cations and sulfate anions are arranged in sheets parallel to (001).

| S-EPMC4438788 | biostudies-literature

Crystal structure of {N 1,N 3-bis-[(1-benzyl-1H-1,2,3-triazol-4-yl)methyl-idene]-2,2-di-methyl-propane-1,3-di-amine}bis-(thio-cyanato-?N)iron(II).

Project description:The unit cell of the title compound, [FeII(NCS)2(C25H28N8)], consists of two charge-neutral complex mol-ecules related by an inversion centre. In the complex mol-ecule, the tetra-dentate ligand N 1,N 3-bis-[(1-benzyl-1H-1,2,3-triazol-4-yl)methyl-ene]-2,2-di-methyl-propane-1,3-di-amine coordinates to the FeII ion through the N atoms of the 1,2,3-triazole moieties and aldimine groups. Two thio-cyanate anions, coordinating through their N atoms, complete the coordination sphere of the central ion. In the crystal, neighbouring mol-ecules are linked through weak C-H??, C-H?S and C-H?N inter-actions into a two-dimensional network extending parallel to (011). The inter-molecular contacts were qu-anti-fied using Hirshfeld surface analysis and two-dimensional fingerprint plots, revealing the relative contributions of the contacts to the crystal packing to be H?H (35.2%), H?C/C?H (26.4%), H?S/S?H (19.3%) and H?N/N?H (13.9%).

| S-EPMC7534255 | biostudies-literature

1,3-Bis(2-meth-oxy-phen-yl)thio-urea.

Project description:In the title compound, C(15)H(16)N(2)O(2)S, the N-C(=S) bond lengths are indicative of the presence of amide-type resonance. The dihedral angles between the thio-urea unit and the attached aromatic rings are 59.80?(5) and 73.41?(4)° while the dihedral angle between the rings is 56.83?(4)°. In the crystal, inversion dimers linked by pairs of N-H?S hydrogen bonds occur. An N-H?? inter-action is observed for the second amino group. The shortest centroid-centroid distance between two aromatic systems is 4.0958?(8)?Å.

| S-EPMC3247619 | biostudies-literature

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