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Crystal structure of penta-carbon-yl(2,2-di-fluoro-propane-thio-ato-?S)manganese(I).

ABSTRACT: The title compound, [Mn{SC(O)CF2CH3}(CO)5], has been isolated as a by-product during the reaction of K[Mn(CO)5] with CH3CF2COCl. It is built up from a di-fluoro-methyl-propane-thio-ate bonded to an Mn(CO)5 moiety through the S atom. The Mn atom has an almost perfect octa-hedral coordination sphere. It is one of the rare examples of compounds containing the (CO)5MnS-C fragment. In the crystal, the methyl group occupies a pocket surrounded by the O atoms of three carbonyl groups of the Mn(CO)5 moiety; however, the H?O distances are rather long. These inter-actions lead to the formation of layers lying parallel to (101), which enclose R 4 4(15) and R 4 4(16) ring motifs. The CF2 group is disordered over two sets of sites with occupancies of 0.849?(3) and 0.151?(3).

SUBMITTER: Daran JC

PROVIDER: S-EPMC6505588 | biostudies-literature | 2019 May

REPOSITORIES: biostudies-literature

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Crystal structure of poly[[(2,2'-bi-pyridine)manganese(II)]-di-?-thio-cyanato].

Project description:In the crystal structure of the polymeric title compound, [Mn(NCS)2(C10H8N2)] n , the Mn(II) cations are coordinated by one chelating 2,2'-bi-pyridine ligand and four thio-cyanate anions (two N- and two S-coordinating), forming a distorted [MnN4S2] octa-hedron. The asymmetric unit consists of one manganese cation located on a twofold rotation axis and half of a 2,2'-bi-pyridine ligand, the other half being generated by the same twofold rotation axis, as well as one thio-cyanate anion in a general position. The Mn(II) cations are linked by two pairs of ?1,3-bridging thio-cyanate ligands into chains along the c axis; because the N atoms of the 2,2'-bi-pyridine ligands, as well as the N and the S atoms of the thio-cyanate anions, are each cis-coordinating, these chains show a zigzag arrangement.

| S-EPMC4257407 | biostudies-literature

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Project description:The complex mol-ecule of the title compound, [Mn(C(13)H(10)N(4)O(8))(H(2)O)(2)] or [Mn(H(4)pbidc)(H(2)O)(2)] (H(6)pbidc = 2,2'-(propane-1,3-di-yl)bis-(1H-imidazole-4,5-dicarb-oxy-lic acid), has 2 symmetry with the twofold rotation axis running through the Mn(2+) cation and the central C atom of the propanediyl unit. The cation is six-coordinated by two N atoms and two O atoms from one H(4)pbidc(2-) anion and two water O atoms in a considerably distorted octa-hedral coordination. In the crystal, adjacent mol-ecules are linked through O-H⋯O and N-H⋯O hydrogen bonds into a three-dimensional network.

| S-EPMC3089289 | biostudies-literature

Crystal structure of 1-fluoro-1,3-di-hydro-benzo[c]thio-phene 2,2-dioxide.

Project description:In the title compound, C8H7FO2S, the thio-phene ring has an envelope conformation, with the S atom bearing the two O atoms being the flap. In the crystal, mol-ecules are linked by C-H⋯O and C-H⋯F inter-actions, generating a three-dimensional network structure.

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Crystal structure of [1,3-bis-(di-phenyl-phosphan-yl)propane-κ(2) P,P'](N,N'-di-methyl-thio-urea-κS)(thio-cyanato-κN)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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Crystal structure of di-chlorido-bis-(N,N'-di-methyl-thio-urea-κS)mercury(II).

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cis-Tri-aqua-[1,1'-(propane-1,3-di-yl)bis-(pyridin-1-ium-4-carboxyl-ato)-κO]bis-(thio-cyanato-κN)manganese(II) dihydrate.

Project description:In the title compound, [Mn(NCS)2(C15H14N2O4)(H2O)3]·2H2O, the metal ion is octa-hedrally coordinated by three water mol-ecules, one carboxyl-ate O atom from a 1,1'-(propane-1,3-di-yl)bis-(pyridinium-4-carboxyl-ate) ligand and two N atoms from two thio-cyanate anions in cis positions, forming a mononuclear complex mol-ecule. In the crystal, mol-ecules are connected into a three-dimensional architecture through O-H⋯O hydrogen bonds involving water mol-ecules and carboxyl-ate groups.

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Project description:The two symmetry-independent mol-ecules in the asymmetric unit of the title compound, C(17)H(14)N(2)S(2), have similar geometry; the dihedral angles between the least-squares planes of the benzothia-zole groups in the two mol-ecules are 83.93 (3) and 81.26 (3)°.

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Synthesis and crystal structures of 5,5'-(propane-2,2-di-yl)bis-(2-hy-droxy-benzaldehyde) and 5,5'-(propane-2,2-di-yl)bis-(2-hy-droxy-isophthalaldehyde).

Project description:The title compounds 5,5'-(propane-2,2-di-yl)bis-(2-hy-droxy-benzaldehyde), C17H16O4, (1), and 5,5'-(propane-2,2-di-yl)bis-(2-hy-droxy-isophthalaldehyde), C19H16O6, (2), crystallize with one mol-ecule in the asymmetric unit. In mol-ecule (1), a >C(CH3)2 group bridges two nearly planar salicyl-aldehyde groups [r.m.s deviations = 0.010 (1) and 0.025 (2) Å], each comprising a planar phenyl ring bonded with a hydroxyl and an aldehyde group. Similarly, compound (2) has the same bridging group, but it connects two nearly planar appendants [r.m.s deviations = 0.034 (1) and 0.035 (1) Å], each comprising a phenyl ring bonded with a hydroxyl and two aldehyde groups. Mol-ecule (1) exhibits a bridge angle of 109.5 (2)° with the salicyl-aldehyde planes subtending a dihedral angle of 88.4 (1)°. In contrast, mol-ecule (2) presents a bridge angle of 108.9 (2)° with its appendants subtending a dihedral angle of 79.6 (3)°. Both mol-ecules exhibit two intra-molecular O-H⋯O hydrogen bonds involving the phenolic H atoms and carboxyl O-atom acceptors. In the crystal of (2), O-H⋯O hydrogen bonds between one of the hydroxyl H atoms and a carboxyl O atom from a symmetry-related mol-ecule form a chain along [10]. In addition, (2) exhibits a strong visible luminescence when excited with ultraviolet radiation.

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{1,1'-[(2,2-Dimethyl-propane-1,3-di-yl)bis-(nitrilo-methyl-idyne)]di-2-naphthol-ato}dioxidomolybdenum(VI) dichloro-methane 1.75-solvate.

Project description:In the crystal structure of the title compound, [Mo(C(27)H(24)N(2)O(2))O(2)]·1.75CH(2)Cl(2), the Mo(VI) ion is coordinated by two oxide O atoms and by two O and two N atoms of the tetra-dentate 1,1'-[(2,2-dimethyl-propane-1,3-di-yl)bis-(nitrilo-methyl-idyne)]di-2-naphtholate Schiff base ligand in a distorted octa-hedral configuration. The compound crystallizes with 1.75 mol-ecules of dichloro-methane per complex mol-ecule. In the crystal, symmetry-related mol-ecules are linked by a number of C-H⋯O inter-actions involving both the Schiff base ligand and the partly disordered dichloro-methane solvent mol-ecules, leading to the formation of a two-dimensional network extending parallel to (101).

| S-EPMC2969995 | biostudies-literature

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