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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.Na2.22Mn0.87In1.68(PO4)3, sodium manganese indium tris-(phosphate) (2.22/0.87/1.68), was obtained in the form of single crystals by a flux method and was structurally characterized by single-crystal X-ray diffraction. The compound belongs to the alluaudite structure type (space group C2/c) with general formula X(2)X(1)M(1)M(2)2(PO4)3. this website The X(2) and X(1) sites are partially occupied by sodium [occupancy 0.7676 (17) and 1/2] while the M(1) and M(2) sites are fully occupied within a mixed distribution of sodium/manganese(II) and manganese(II)/indium, respectively. The three-dimensional anionic framework is built up on the basis of M(2)2O10 dimers that share opposite edges with M(1)O6 octa-hedra, thus forming infinite chains extending parallel to [10]. The linkage between these chains is ensured by PO4 tetra-hedra through common vertices. The three-dimensional network thus constructed delimits two types of hexa-gonal channels, resulting from the catenation of M(2)2O10 dimers, M(1)O6 octa-hedra and PO4 tetra-hedra through edge- and corner-sharing. The channels are occupied by Na+ cations with coordination numbers of seven and eight.In the title compound, C32H28N2O, the imidazolidine and pyridine rings of the central hexa-hydro-imidazo[1,2-a]pyridine ring system adopt envelope and screw-boat conformations, respectively. The mol-ecule exhibits two weak intra-molecular π-π inter-actions between phenyl rings. In the crystal, mol-ecules are linked via pairs of C-H⋯ O hydrogen bonds, forming inversion dimers. The dimers are further linked by pairs of C-H⋯π inter-actions, forming infinite chains along the c-axis direction. A Hirshfeld surface analysis indicates that the most important contributions to the crystal packing are from H⋯H (73.4%), C⋯H/H⋯C (18.8%) and O⋯H/H⋯O (5.7%) contacts. The contribution of some disordered solvent to the scattering was removed using the SQUEEZE routine [Spek (2015 ▸). Acta Cryst. C71, 9-18] in PLATON. The solvent contribution was not included in the reported mol-ecular weight and density.The title quinoxaline mol-ecule, C23H20N2O2, is not planar, the dihedral angle angle between the mean planes of the benzene rings being 72.54 (15)°. In the crystal, mol-ecules are connected into chains extending parallel to (10) by weak C-H⋯O hydrogen bonds. Weak C-H⋯π inter-actions link the chains, forming a three-dimensional network structure. Hirshfeld surface analysis revealed that the most important contributions for the crystal packing are from H⋯H (48.7%), H⋯C/C⋯H (32.0%), H⋯O/O⋯H (15.4%), C⋯C (1.9%), H⋯N/N⋯H (1.1%) contacts.The solid-state structures of two quaternary trytpammonium salts, namely, N,N-dimethyl-N-n-propyl-tryptammonium (DMPT) iodide [systematic name 2-(1H-indol-3-yl)-N,N-dimethyl-N-propyl-aza-nium iodide], C15H23N2+·I-, and N-allyl-N,N-di-methyl-tryptammonium (DMALT) iodide, [systematic name 2-(1H-indol-3-yl)-N,N-dimethyl-N-(prop-2-en-1-yl)aza-nium iodide], C15H21N2+·I-, are reported. Both salts possess a tri-alkyl-tryptammonium cation and an iodide anion in the asymmetric unit, which are joined together through N-H⋯I inter-actions. The DMALT structure was refined as an inversion twin, and the allyl group is disordered over two orientations with a 0.70 (4)0.30 (4) ratio.The crystal structure of the title compound, C16H26N4O6S2·2H2O, a water-soluble di-N-heterocyclic carbene ligand precursor was determined using a single crystal grown by the slow cooling of a hot N,N-di-methyl-formamide solution of the compound. The dihydrate crystallizes in the monoclinic space group P21/c, with half of the zwitterionic mol-ecule and one water mol-ecule of crystallization in the asymmetric unit. The remaining part of the mol-ecule is completed by inversion symmetry. In the mol-ecule, the imidazole ring planes are parallel with a plane-to-plane distance of 2.741 (2) Å. The supra-molecular network is consolidated by hydrogen bonds of medium strength between the zwitterionic mol-ecules and the water mol-ecules of crystallization, as well as by π-π stacking inter-actions between the imidazole rings of neighbouring mol-ecules and C-H⋯O hydrogen-bonding inter-actions.A tetra-nuclear ZnII complex, [Zn4(C13H11N6O)2Cl6(H2O)2] or [Zn2(HL)(H2O)(Cl2)](μCl)2[Zn2(HL)(H2O)(Cl)]2, was synthesized by mixing an equimolar amount of a methanol solution containing ZnCl2 and a methanol solution containing the ligand H2L [1,5-bis-(pyridin-2-yl-methyl-ene)carbono-hydrazide]. In the tetra-nuclear complex, each of the two ligand mol-ecules forms a dinuclear unit that is connected to another dinuclear unit by two bridging chloride anions. In each dinuclear unit, one ZnII cation is penta-coordinated in a N2OCl2 in a distorted square-pyramidal geometry, while the other ZnII cation is hexa-coordinated in a N3OCl2 environment with a distorted octa-hedral geometry. The basal plane around the penta-coordinated ZnII cation is formed by one chloride anion, one oxygen atom, one imino nitro-gen atom and one pyridine nitro-gen atom with the apical position occupied by a chloride anion. The basal plane of the hexa-coordinated ZnII cation is formed by one chloride anion, one hydrazinyl nitro-gen atom, one imino nitro-gen atom and one pyridine nitro-gen atom with the apical positions occupied by a water oxygen atom and a bridged chloro anion from another dinuclear unit, leading to a tetra-nuclear complex. A series of intra-molecular C-H⋯Cl hydrogen bonds is observed in each tetra-nuclear unit. In the crystal, the tetra-nuclear units are connected by inter-molecular C-H⋯Cl, C-H⋯O and N-H⋯O hydrogen bonds, forming a planar two-dimensional structure in the ac plane.Crystals of 1,10-phenanthrolinium penta-fluorido-oxidotungstate(VI), (1,10-phen-H)[WOF5] (1,10-phen = 1,10-phenanthroline, C12H8N2), were obtained upon hydrolysis of WF6(1,10-phen) in CH3CN at 193 K. The (1,10-phen-H)[WOF5] salt contains a rare example of a [WOF5]- anion in which the oxygen and fluorine atoms are ordered. This ordering was verified by bond-valence determinations and structural comparisons with [Xe2F11][WOF5] and Lewis acid-base adducts of WOF4 with main-group donor ligands. The crystal packing is controlled by N-H⋯F hydrogen bonding that is directed exclusively to the axial F atom as a result of its increased basicity caused by the trans influence of the oxido ligand.Copper(I) iodide complexes are well known for displaying a diverse array of structural features even when only small changes in ligand design are made. This structural diversity is well displayed by five copper(I) iodide compounds reported here with closely related piperidine-2,6-di-thione (SNS), isoindoline-1,3-di-thione (SNS6), and 6-thioxopiperidin-2-one (SNO) ligands di-μ-iodido-bis-[(aceto-nitrile-κN)(6-sulfanylidenepiperidin-2-one-κS)copper(I)], [Cu2I2(CH3CN)2(C5H7NOS)2] (I), bis-(aceto-nitrile-κN)tetra-μ3-iodido-bis-(6-sulfanylidenepiperidin-2-one-κS)-tetra-hedro-tetra-copper(I), [Cu4I4(CH3CN)4(C5H7NOS)4] (II), catena-poly[[(μ-6-sulfanylidenepiperidin-2-one-κ2OS)copper(I)]-μ3-iodido], [CuI(C5H7NOS)] n (III), poly[[(piperidine-2,6-di-thione-κS)copper(I)]-μ3-iodido], [CuI(C5H7NS2)] n (IV), and poly[[(μ-isoindoline-1,3-di-thione-κ2SS)copper(I)]-μ3-iodido], [CuI(C8H5NS2)] n (V). Compounds I and II crystallize as discrete dimeric and tetra-meric complexes, whereas III, IV, and V crystallize as polymeric twottering effects and to identify the solvent mol-ecules. The given chemical formula and other crystal data do not take into account the solvent mol-ecules.The title compound, C6H11NO2·2H2O2, is the richest (by molar ratio) in hydrogen peroxide among the peroxosolvates of aliphatic α-amino acids. The asymmetric unit contains a zwitterionic pipecolinic acid mol-ecule and two hydrogen peroxide mol-ecules. The two crystallographically independent hydrogen peroxide mol-ecules form a different number of hydrogen bonds one forms two as donor and two as acceptor ([2,2] mode) and the other forms two as donor and one as acceptor ([2,1] mode). The latter hydrogen peroxide mol-ecule forms infinite hydrogen-bonded hydro-peroxo chains running along the c-axis direction, which is unusual for aliphatic α-amino acid peroxosolvates.The title compound, C15H12F3NO, crystallizes with one mol-ecule in the asymmetric unit. The configuration of the C=N bond is E and there is an intra-molecular O-H⋯N hydrogen bond present, forming an S(6) ring motif. The dihedral angle between the mean planes of the phenol and the 4-tri-fluoro-methyl-phenyl rings is 44.77 (3)°. In the crystal, mol-ecules are linked by C-H⋯O inter-actions, forming polymeric chains extending along the a-axis direction. The Hirshfeld surface analysis indicates that the most important contributions to the crystal packing are from C⋯H/H⋯C (29.2%), H⋯H (28.6%), F⋯H/H⋯F (25.6%), O⋯H/H⋯O (5.7%) and F⋯F (4.6%) inter-actions. The density functional theory (DFT) optimized structure at the B3LYP/6-311 G(d,p) level is compared with the experimentally determined mol-ecular structure in the solid state. The HOMO-LUMO behaviour was elucidated to determine the energy gap. The crystal studied was refined as an inversion twin.The title compound, C15H14ClNO, was synthesized by condensation reaction of 2-hy-droxy-5-methyl-benzaldehyde and 3-chloro-4-methyl-aniline, and crystallizes in the monoclinic space group P21/c. The 3-chloro-benzene ring is inclined to the phenol ring by 9.38 (11)°. The configuration about the C=N bond is E and an intra-molecular O-H⋯N hydrogen bond forms an S(6) ring motif. The Hirshfeld surface analysis of the crystal structure indicates that the most important contributions for the packing arrangement are from H⋯H (43.8%) and C⋯H/H⋯C (26.7%) inter-actions. The density functional theory (DFT) optimized structure at the B3LYP/ 6-311 G(d,p) level is compared with the experimentally determined mol-ecular structure and the HOMO-LUMO energy gap is provided.The title compound, [Ni(H2O)6][BaCr(C2O4)3(H2O)3]2·4H2O, was obtained in the form of single crystals from the slow evaporation of an aqueous mixture of Ba6(H2O)17[Cr(C2O4)3]4·7H2O and NiSO4·6H2O in the molar ratio 14. Its structure is made up of corrugated anionic (101) layers of formula [BaCr(C2O4)3(H2O)3] n n - that leave voids accommodating the charge-compensating cations, [Ni(H2O)6]2+ (point group symmetry ), as well as the water mol-ecules of crystallization. The anionic layers are built from the connection of barium and chromium atoms through bridging oxalate ligands. The CrIII atom is hexa-coordinated by O atoms of three oxalate ligands while the BaII atom is tenfold coordinated by three O atoms of water mol-ecules and seven O atoms of four oxalate ligands. Each NiII atom sits on an inversion center and is coordinated by six water mol-ecules. One of the uncoordinated water mol-ecules is disordered over two sites, with a refined occupancy ratio of 0.51 (5)0.49 (5). In the crystal, extensive O-H⋯O hydrogen-bonding inter-actions link the anionic layers, the charge-balancing cations as well as the water mol-ecules of crystallization into a three-dimensional supra-molecular network.
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