scholarly journals Crystal structure of an HgIIcoordination polymer with an unsymmetrical dipyridyl ligand:catena-poly[[[dichloridomercury(II)]-μ-N-(pyridin-4-ylmethyl)pyridin-3-amine-κ2N:N′] chloroform hemisolvate]

2016 ◽  
Vol 72 (11) ◽  
pp. 1513-1516 ◽  
Author(s):  
Suk-Hee Moon ◽  
Donghyun Kang ◽  
Ki-Min Park
Keyword(s):  
Crystal Structure ◽  
Rotation Axis ◽  
Solvent Molecule ◽  
Three Dimensional ◽  
Supramolecular Network ◽  
Asymmetric Unit ◽  
Tetrahedral Geometry ◽  
Π Interactions ◽  
Distorted Tetrahedral Geometry ◽  
Solvent Molecules

The asymmetric unit of the title compound, {[HgLCl2]·0.5CHCl3}n(L=N-(pyridin-4-ylmethyl)pyridin-3-amine, C11H11N3), contains one HgIIion, one bridgingLligand, two chloride ligands and a chloroform solvent molecule with half-occupancy that is disordered about a crystallographic twofold rotation axis. Each HgIIion is coordinated by two pyridine N atoms from two symmetry-relatedLligands and two chloride anions in a highly distorted tetrahedral geometry with bond angles falling in the range 99.05 (17)–142.96 (7)°. EachLligand bridges two HgIIions, forming polymeric zigzag chains propagating in [010]. In the crystal, the chains are linked by intermolecular N/C—H...Cl hydrogen bonds together with weak C—H...π interactions, resulting in the formation of a three-dimensional supramolecular network, which is further stabilized by C—Cl...π interactions between the solvent chloroform molecules and the pyridine rings ofL[chloride-to-centroid distances = 3.442 (11) and 3.626 (13) Å]. In addition, weak Cl...Cl contacts [3.320 (5) Å] between the chloroform solvent molecules and the coordinating chloride anions are also observed.

scholarly journals Crystal structure of bis[2-(1H-benzimidazol-2-yl)-4-bromophenolato-κ2N3,O]cobalt(II)

2014 ◽  
Vol 70 (11) ◽  
pp. m363-m364 ◽  
Author(s):  
Yan Fan ◽  
Zhi-Rong Qu
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Three Dimensional ◽  
Supramolecular Network ◽  
Asymmetric Unit ◽  
Aromatic Rings ◽  
Tetrahedral Geometry ◽  
Distorted Tetrahedral Geometry ◽  
The Mean ◽  
Independent Molecules

The asymmetric unit of the title CoIIcomplex, [Co(C13H8BrN2O)2], contains two independent molecules (AandB). In both molecules, the CoIIcation isN,O-chelated by two 2-(1H-benzimidazol-2-yl)-4-bromophenolate anions in a distorted tetrahedral geometry. In moleculeA, both chelating rings display an envelope conformation, with the flap Co atom lying 0.614 (6) and 0.483 (6) Å from the mean planes of the remaining atoms. In moleculeB, both chelating rings are approximately planar, the maximum deviations being 0.039 (4) and 0.076 (3) Å. In the crystal, molecules are linked by classical N—H...O hydrogen bonds and weak C—H...O and C—H...Br hydrogen bonds into a three-dimensional supramolecular network. Extensive π–π stacking is observed between nearly parallel aromatic rings of adjacent molecules with centroid–centroid distances in the range 3.407 (3)–3.850 (4) Å.

scholarly journals Bis(N′-{(E)-[(2E)-1,3-diphenylprop-2-en-1-ylidene]amino}-N-ethylcarbamimidothioato-κ2N′,S)zinc(II): crystal structure and Hirshfeld surface analysis

2017 ◽  
Vol 73 (7) ◽  
pp. 1001-1008 ◽  
Author(s):  
Ming Yueh Tan ◽  
Karen A. Crouse ◽  
Thahira B. S. A. Ravoof ◽  
Mukesh M. Jotani ◽  
Edward R. T. Tiekink
Keyword(s):  
Hydrogen Bonds ◽  
Three Dimensional ◽  
Asymmetric Unit ◽  
Tetrahedral Geometry ◽  
Π Interactions ◽  
Distorted Tetrahedral Geometry ◽  
Hirshfeld Surfaces ◽  
Phenyl Rings ◽  
The Impact ◽  
Dimeric Aggregates

The title ZnIIcomplex, [Zn(C18H18N3S)2], (I), features two independent but chemically equivalent molecules in the asymmetric unit. In each, the thiosemicarbazonate monoanion coordinates the ZnIIatomviathe thiolate-S and imine-N atoms, with the resulting N2S2donor set defining a distorted tetrahedral geometry. The five-membered ZnSCN2chelate rings adopt distinct conformations in each independent molecule,i.e.one ring is almost planar while the other is twisted about the Zn—S bond. In the crystal, the two molecules comprising the asymmetric unit are linked by amine-N—H...N(imine) and amine-N—H...S(thiolate) hydrogen bondsviaan eight-membered heterosynthon, {...HNCN...HNCS}. The dimeric aggregates are further consolidated by benzene-C—H...S(thiolate) interactions and are linked into a zigzag supramolecular chain along thecaxisviaamine-N—H...S(thiolate) hydrogen bonds. The chains are connected into a three-dimensional architectureviaphenyl-C—H...π(phenyl) and π–π interactions, the latter occurring between chelate and phenyl rings [inter-centroid separation = 3.6873 (11) Å]. The analysis of the Hirshfeld surfaces calculated for (I) emphasizes the different interactions formed by the independent molecules in the crystal and the impact of the π–π interactions between chelate and phenyl rings.

scholarly journals Crystal structure of bis[(R,R)-1,2-(binaphthylphosphonito)ethane]dichloridoiron(II) dichloromethane disolvate

2020 ◽  
Vol 76 (9) ◽  
pp. 1525-1527
Author(s):  
Benjamin E. Rennie ◽  
Alan J. Lough ◽  
Robert H. Morris
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Title Compound ◽  
Rotation Axis ◽  
Solvent Molecule ◽  
Octahedral Coordination ◽  
Coordination Geometry ◽  
Asymmetric Unit ◽  
Π Interactions

In the title compound (systematic name: bis{1,2-bis[12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3(8),4,6,9,16,18(23),19,21-decaen-13-yl]ethane}dichloridoiron(II) dichloromethane disolvate), [FeCl2(C42H28O4P2)2]·2CH2Cl2, the FeII ion lies on a crystallographic twofold rotation axis and is coordinated by four P atoms from two (R,R)-1,2-bis(binaphthylphosphonito)ethane (BPE) ligands and two Cl ligands in a distorted cis-FeCl2P4 octahedral coordination geometry. In the crystal, weak C—H...O and C—H...π interactions link the molecules into layers lying parallel to (001). A weak intramolecular C—H...O hydrogen bond is also observed. The asymmetric unit contains one CH2Cl2 solvent molecule, which is disordered over two sets of site with refined occupancies in the ratio 0.700 (6):0.300 (6).

1-Ethyl-4,4,6,8-tetramethyl-2-tosyl-2,3,3a,4,6,7,8,9-octahydro-1H-pyrrolo[3,4-c]pyrano[6,5-d]pyrimidine-7,9-dione

2007 ◽  
Vol 63 (11) ◽  
pp. o4434-o4435 ◽  
Author(s):  
K. Chinnakali ◽  
D. Sudha ◽  
M. Jayagopi ◽  
R. Raghunathan ◽  
Hoong-Kun Fun
Keyword(s):  
Crystal Structure ◽  
Three Dimensional ◽  
Asymmetric Unit ◽  
Pyrrolidine Ring ◽  
Tetrahedral Geometry ◽  
Torsion Angles ◽  
Distorted Tetrahedral Geometry ◽  
Compound C ◽  
Tosyl Group ◽  
Independent Molecules

The asymmetric unit of the title compound, C22H29N3O5S, contains two independent molecules, A and B, which differ slightly in the orientation of the ethyl and tosyl groups with respect to the attached pyrrolidine ring, as evidenced by the relevant torsion angles. In both molecules, the pyrrolidine and dihydropyran rings adopt envelope conformations, and are trans-fused. In molecule A, the tosyl group is equatorially attached to the pyrrolidine ring, whereas in B it is in a biaxial position. The pyrrolidine N atom exhibits sp 2 hybridization in molecule A and sp 3 hybridization in molecule B. In both molecules, the sulfonyl group has a distorted tetrahedral geometry. In the crystal structure, the molecules are linked into a three-dimensional framework by C—H...O hydrogen bonds.

scholarly journals Crystal structure of levomepromazine maleate

2016 ◽  
Vol 72 (5) ◽  
pp. 612-615
Author(s):  
Gyula Tamás Gál ◽  
Nóra Veronika May ◽  
Petra Bombicz
Keyword(s):  
Crystal Structure ◽  
Three Dimensional ◽  
Conformational Flexibility ◽  
Ring System ◽  
Neutral Molecule ◽  
Supramolecular Network ◽  
Asymmetric Unit ◽  
Π Interactions ◽  
Methoxy Substituent ◽  
Protonated Molecules

The asymmetric unit of the title salt, C19H25N2OS+·C4H3O4−[systematic name: (S)-3-(2-methoxyphenothiazin-10-yl)-N,N,2-trimethylpropanaminium hydrogen maleate], comprises two (S)-levomepromazine cations and two hydrogen maleate anions. The conformations of the two cations are similar. The major difference relates to the orientation of the methoxy substituent at the phenothiazine ring system. The crystal components form a three-dimensional supramolecular networkviaN—H...O, C—H...O and C—H...π interactions. A comparison of the conformations of the levomepromazine cations with those of the neutral molecule and similar protonated molecules reveals significant conformational flexibility of the phenothiazine ring system and the substituent at the phenothiazine N atom.

scholarly journals Crystal structure of tetrakis(isonicotinamide-κN)bis(thiocyanato-κN)cobalt(II)–isonicotinamide–ethanol (1/2/1)

2016 ◽  
Vol 72 (8) ◽  
pp. 1077-1080 ◽  
Author(s):  
Tristan Neumann ◽  
Inke Jess ◽  
Christian Näther
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Hydrogen Bonds ◽  
Title Compound ◽  
Solvent Molecule ◽  
Three Dimensional ◽  
Asymmetric Unit ◽  
Hydrogen Bonding Interactions ◽  
Dimensional Network ◽  
Solvent Molecules

The asymmetric unit of the title compound, [Co(NCS)2(C6H6N2O)4]·2C6H6N2O·C2H5OH, comprises one CoIIcation, two thiocyanate anions, four coordinating and two solvent isonicotinamide molecules and one ethanol solvent molecule. The CoIIcations are octahedrally coordinated by four N-coordinating isonicotinamide ligands and two terminally N-bonded thiocyanate anions. These discrete complexes are linked by intermolecular N—H...O and N—H...S hydrogen-bonding interactions into a three-dimensional network. The two isonicotinamide and the ethanol solvent molecules are embedded in channels of this network and are linked through further N—H...O and N—H...N hydrogen bonds to the network. The ethanol solvent molecule is disordered over two sets of sites (occupancy ratio 0.6:0.4).

scholarly journals Crystal structure of triaqua(2,6-dimethylpyrazine-κN4)bis(thiocyanato-κN)manganese(II) 2,5-dimethylpyrazine disolvate

2015 ◽  
Vol 71 (12) ◽  
pp. m223-m224 ◽  
Author(s):  
Stefan Suckert ◽  
Susanne Wöhlert ◽  
Inke Jess ◽  
Christian Näther
Keyword(s):  
Crystal Structure ◽  
Rotation Axis ◽  
Complex Molecule ◽  
Three Dimensional ◽  
Water Molecules ◽  
Asymmetric Unit ◽  
Acta Cryst ◽  
Dimensional Network ◽  
Entire Complex ◽  
Solvent Molecules

In the crystal structure of the title complex, [Mn(NCS)2(C6H8N2)(H2O)3]·2C6H8N2, the MnIIcation is coordinated by two terminallyN-bonded thiocyanate anions, three water molecules and one 2,6-dimethylpyrazine ligand within a slightly distorted N3O3octahedral geometry; the entire complex molecule is generated by the application of a twofold rotation axis. The asymmetric unit also contains an uncoordinating 2,5-dimethylpyrazine ligand in a general position. Obviously, the coordination to the 2,6-dimethylpyrazine ligand is preferred because coordination to the 2,5-dimethylpyrazine is hindered due to the bulky methyl group proximate to the N atom. The discrete complexes are linked by water-O—H...N(2,6-dimethylpyzazine/2,5-dimethylpyzazine) hydrogen bonding, forming a three-dimensional network. In the crystal, molecules are arranged in a way that cavities are formed in which unspecified, disordered solvent molecules reside. These were modelled employing the SQUEEZE routine inPLATON[Spek (2015).Acta Cryst. C71, 9–18]. The composition of the unit cell does not take into account the presence of the unspecified solvent.

scholarly journals Crystal structure of aquatris(isonicotinamide-κN)bis(thiocyanato-κN)cobalt(II) 2.5-hydrate

2016 ◽  
Vol 72 (9) ◽  
pp. 1263-1266
Author(s):  
Tristan Neumann ◽  
Inke Jess ◽  
Christian Näther
Keyword(s):  
Rotation Axis ◽  
Solvent Molecule ◽  
Three Dimensional ◽  
Water Molecules ◽  
Asymmetric Unit ◽  
Solvent Water ◽  
Water Solvent ◽  
Dimensional Network ◽  
Solvent Molecules ◽  
Short Contacts

The asymmetric unit of the title compound, [Co(NCS)2(C6H6N2O)3(H2O)]·2.5H2O, comprises one CoIIcation, three isonicotinamide ligands, two thiocyanate anions, one aqua ligand and two water solvent molecules in general positions, as well as one water solvent molecule that is located on a twofold rotation axis. The CoIIcations are octahedrally coordinated by two terminallyN-bonded thiocyanate anions, one water molecule and three isonicotinamide ligands, each coordinatingviathe pyridine N atom. The discrete complexes are linked by intermolecular O—H...O, N—H...O and N—H...S hydrogen bonding into a three-dimensional network that contains cavities in which the solvent water molecules are located. The latter are linked by further O—H...O hydrogen bonds to the network. There are additional short contacts present in the crystal, indicative of weak C—H...S, C—H...O and C—H...N interactions.

scholarly journals Bis(4-aminopyridinium) dichromate(VI)

2014 ◽  
Vol 70 (7) ◽  
pp. m263-m264 ◽  
Author(s):  
Sonia Trabelsi ◽  
Thierry Roisnel ◽  
Hassouna Dhaouadi ◽  
Houda Marouani
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Three Dimensional ◽  
Supramolecular Network ◽  
Asymmetric Unit ◽  
Π Interactions ◽  
Shortest Distance ◽  
Dichromate Anions

The asymmetric unit of the title salt, (C5H7N2)2[Cr2O7], contains four independent cations and two independent dichromate anions. The crystal structure consists of discrete dichromate anions with an eclipsed conformation stacked in layers parallel to (010) aty= 1/4 andy= 3/4. These layers are linkedvia4-aminopyridinium cations by N—H...O and weak C—H...O hydrogen bonds, forming a three-dimensional supramolecular network. In addition, π–π interactions are present in this structure; the shortest distance separating mean planes through 4-aminopyridinium cations is 3.679 (6) Å.

scholarly journals Crystal structure of tetrakis(μ2-(E)-2,4-dibromo-6-{[2-(pyridin-2-yl)ethyl]iminomethyl}phenolato)trizinc bis(perchlorate) acetonitrile disolvate

2018 ◽  
Vol 74 (9) ◽  
pp. 1380-1383 ◽  
Author(s):  
Ugochukwu Okeke ◽  
Raymond Otchere ◽  
Yilma Gultneh ◽  
Ray J. Butcher
Keyword(s):  
Rotation Axis ◽  
Three Dimensional ◽  
Halogen Bonding ◽  
Interspecies Interactions ◽  
Tetrahedral Geometry ◽  
Distorted Tetrahedral Geometry ◽  
Metal Atoms ◽  
Distorted Octahedral ◽  
Phenolate Ligands ◽  
Solvent Molecules

The title compound, [Zn3(C14H11Br2N2O)4](ClO4)2·2CH3CN, crystallizes as a symmetrical trinuclear cation with all three metal atoms being located on a twofold rotation axis. It contains a tetrahedral ZnII atom that bridges two six-coordinate ZnII atoms. The complex contains N- and O-donor atoms of four tridentate 2,4-dibromo-6-{[2-(pyridin-2-yl)ethyl]iminomethyl}phenolate ligands. The ratio of ZnII atoms to ligands is 3:4. The two terminal ZnII cations adopt distorted octahedral geometries and the central ZnII cation adopts a distorted tetrahedral geometry. In the cation there are π–π interactions between the dibromophenyl rings, as well as halogen-bonding interactions between the dibromophenyl rings in the cation, which stabilize its conformation. In addition, there are C—H...O interactions between the anions and both the cations and solvent molecules as well as C—H...N interactions between the cation and solvent molecules. These interspecies interactions link the cations, anions and solvent molecules into a complex three-dimensional array

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