scholarly journals [N′-(4-Decyloxy-2-oxidobenzylidene)-3-hydroxy-2-naphthohydrazidato-κ3N,O,O′]dimethyltin(IV): crystal structure and Hirshfeld surface analysis

2017 ◽  
Vol 73 (3) ◽  
pp. 390-396
Author(s):  
Siti Nadiah Binti Mohd Rosely ◽  
Rusnah Syahila Duali Hussen ◽  
See Mun Lee ◽  
Nathan R. Halcovitch ◽  
Mukesh M. Jotani ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Mirror Symmetry ◽  
Chelate Ring ◽  
Hirshfeld Surface ◽  
Methyl Groups ◽  
Coordination Geometry ◽  
Trigonal Bipyramidal ◽  
First Approximation ◽  
Benzene Rings ◽  
Local Mirror Symmetry

The title diorganotin compound, [Sn(CH3)2(C28H32N2O4)], features a distorted SnC2NO2coordination geometry almost intermediate between ideal trigonal–bipyramidal and square-pyramidal. The dianionic Schiff base ligand coordinates in a tridentate fashionviatwo alkoxide O and hydrazinyl N atoms; an intramolecular hydroxy-O—H...N(hydrazinyl) hydrogen bond is noted. The alkoxy chain has an all-transconformation, and to the first approximation, the molecule has local mirror symmetry relating the two Sn-bound methyl groups. Supramolecular layers sustained by imine-C—H...O(hydroxy), π–π [between decyloxy-substituted benzene rings with an inter-centroid separation of 3.7724 (13) Å], C—H...π(arene) and C—H...π(chelate ring) interactions are formed in the crystal; layers stack along thecaxis with no directional interactions between them. The presence of C—H...π(chelate ring) interactions in the crystal is clearly evident from an analysis of the calculated Hirshfeld surface.

Mehrfachbindungen zwischen Hauptgruppenelementen und Übergangsmetallen, LXXIX. / Multiple Bonds between Main Group Elements and Transition Metals, LXXIX.

1990 ◽  
Vol 45 (7) ◽  
pp. 937-942 ◽  
Author(s):  
Eberhardt Herdtweck ◽  
Paul Kiprof ◽  
Wolfgang A. Herrmann ◽  
Josef G. Kuchler ◽  
Ian Degnan
Keyword(s):  
Crystal Structure ◽  
Equatorial Plane ◽  
Structural Data ◽  
Chain Structure ◽  
Methyl Groups ◽  
Zigzag Chain ◽  
Coordination Geometry ◽  
Multiple Bonds ◽  
Main Group Elements ◽  
Trigonal Bipyramidal

Trimethylstannyl perrhenate, (CH3)3SnOReO3 (2), synthesized from dirheniumheptoxide and tetramethyltin, has a zigzag-chain crystal structure. This structure originates from catenation of individual molecules via the tin atom to a perrhenate group of another molecule. The tin atom thus forms the center of a trigonal-bipyramidal coordination geometry, with two oxygen atoms adopting apical positions while three methyl groups define the equatorial plane. The Re—O—Sn bonds alternate between linear and slightly bent. The zigzag-aggregation of the chain-structure results from the tetrahedral [ReO4] subunits. Ionic contributions to the Re—O—Sn bonds are not evident from the structural data, nor do data obtained from solution indicate any ionization such as [(CH3)3Sn]+[ReO4]⁻. Following the synthesis of the title compound 2, the heavier congener triphenylplumbyl perrhenate (5) has been synthesized from Re2O7 and Pb(C6H5)4.

scholarly journals Bis[N-2-hydroxyethyl,N-methyldithiocarbamato-κ2S,S)'-4-{[(pyridin-4-ylmethylidene)hydrazinylidene}methyl]pyridine-κN1)zinc(II): crystal structure and Hirshfeld surface analysis

2017 ◽  
Vol 73 (10) ◽  
pp. 1458-1464 ◽  
Author(s):  
Grant A. Broker ◽  
Mukesh M. Jotani ◽  
Edward R. T. Tiekink
Keyword(s):  
Crystal Structure ◽  
Surface Analysis ◽  
Chelate Ring ◽  
Three Dimensional ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Coordination Geometry ◽  
Double Chain ◽  
Apical Position ◽  
Centroid Distance

In the title compound, [Zn(C4H8NOS2)2(C12H10N4)], the ZnIIatom exists within a NS4donor set defined by two chelating dithiocarbamate ligands and a pyridyl-Natom derived from a terminally bound 4-pyridinealdazine ligand. The distorted coordination geometry tends towards square-pyramidal with the pyridyl-N atom occupying the apical position. In the crystal, hydroxyl-O—H...O(hydroxyl) and hydroxyl-O—H...N(pyridyl) hydrogen-bonding give rise to a supramolecular double-chain along [1-10]; methyl-C—H...π(chelate ring) interactions help to consolidate the chain. The chains are connected into a three-dimensional architectureviapyridyl-C—H...O(hydroxyl) interactions. In addition to the contacts mentioned above, the Hirshfeld surface analysis points to the significance of relatively weak π–π interactions between pyridyl rings [inter-centroid distance = 3.901 (3) Å].

scholarly journals Crystal structure of chlorido{tris[2-(isopropylsulfanyl)phenyl]phosphane-κ4 P,S,S′,S′′}nickel(II) trifluoromethanesulfonate

2019 ◽  
Vol 75 (3) ◽  
pp. 350-353
Author(s):  
Nobuhiro Takeda ◽  
Rin Oma ◽  
Masafumi Unno
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Equatorial Plane ◽  
Complex Cation ◽  
Methyl Groups ◽  
Coordination Geometry ◽  
Trigonal Bipyramidal ◽  
Distorted Trigonal Bipyramidal Coordination ◽  
Cl Atom ◽  
Distorted Trigonal Bipyramidal

The complex cation of the title compound, [NiCl{P(C6H4-2-S-i-Pr)3}](CF3SO3), has a slightly distorted trigonal–bipyramidal coordination geometry in which three S atoms are located in the equatorial plane, and one P and one Cl atom in the apical positions. In the cation, there are two intramolecular C—H...S hydrogen bonds. In the crystal, there are some intermolecular C—H...O and C—H...F hydrogen bonds formed between the cation and the anion. The trifluoromethanesulfonate anion and one of the methyl groups are both disordered over two sets of sites with occupancies of 0.629 (17):0.371 (17) and 0.786 (14):0.214 (14), respectively.

scholarly journals Crystal structure of (4,4′-bipyridyl-κN)bis[N-(2-hydroxyethyl)-N-isopropyldithiocarbamato-κ2S,S′]zinc(II)–4,4′-bipyridyl (2/1) and its isostructural cadmium(II) analogue

2017 ◽  
Vol 73 (11) ◽  
pp. 1642-1646 ◽  
Author(s):  
Yee Seng Tan ◽  
Edward R. T. Tiekink
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Metal Atom ◽  
Chelate Ring ◽  
Three Dimensional ◽  
Coordination Geometry ◽  
Axis Direction ◽  
Trigonal Bipyramidal ◽  
Centroid Distance ◽  
Supramolecular Layer

The title structures, [M(C6H12NOS2)2(C10H8N2)]·0.5C10H8N2, forM= Zn, (I), and Cd, (II), feature terminally bound 4,4′-bipyridyl ligands and non-coordinating 4,4′-bipyridyl molecules, with the latter disposed about a centre of inversion. The coordination geometry about the metal atom is defined by two non-symmetrically chelating dithiocarbamate ligands and a pyridyl N atom. The NS4donor sets are distorted but, approximate to trigonal bipyramidal in each case. In the crystal, hydroxy-O—H...O(hydroxy) and hydroxy-O—H...N(pyridyl) hydrogen bonds between the zinc-containing molecules lead to a supramolecular layer parallel to (100). The three-dimensional architecture arises as the layers are linkedviamethine-C—H...S, pyridyl-C—H...O(hydroxy) and π–π [inter-centroid distance between coordinated pyridyl rings = 3.6246 (18) Å] interactions. Channels along thec-axis direction are occupied by the non-coordinating 4,4′-bipyridine molecules, which are held in place by C—H...π(chelate ring) contacts.

scholarly journals Bis(μ2-N-methyl-N-phenyldithiocarbamato)-κ3S,S′:S;κ3S:S,S′-bis[(N-methyl-N-phenyldithiocarbamato-κ2S,S′)cadmium]: crystal structure and Hirshfeld surface analysis

2017 ◽  
Vol 73 (3) ◽  
pp. 429-433 ◽  
Author(s):  
Siti Aisyah Nabilah Suwardi ◽  
See Mun Lee ◽  
Kong Mun Lo ◽  
Mukesh M. Jotani ◽  
Edward R. T. Tiekink
Keyword(s):  
Crystal Structure ◽  
Surface Analysis ◽  
Title Compound ◽  
Three Dimensional ◽  
Hirshfeld Surface ◽  
Coordination Geometry ◽  
Centrosymmetric Dimer ◽  
Π Interactions ◽  
Trigonal Bipyramidal ◽  
Dimensional Network

The title compound, [Cd2(C8H8NS2)4], is a centrosymmetric dimer with both chelating and μ2-tridentate dithiocarbamate ligands. The resulting S5donor set defines a CdIIcoordination geometry intermediate between square-pyramidal and trigonal–bipyramidal, but tending towards the former. The packing features C—H...S and C—H...π interactions, which generate a three-dimensional network. The influence of these interactions, along with intra-dimer π–π interactions between chelate rings, has been investigated by an analysis of the Hirshfeld surface.

scholarly journals Crystal structure oftrans-dichlorido(4-nitroaniline-κN1)(piperidine-κN)platinum(II)

2015 ◽  
Vol 71 (6) ◽  
pp. 644-646 ◽  
Author(s):  
Chi Nguyen Thi Thanh ◽  
Truong Hoang Van ◽  
Thong Pham Van ◽  
Ngan Nguyen Bich ◽  
Luc Van Meervelt
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Title Complex ◽  
Stacking Interactions ◽  
Coordination Geometry ◽  
Hydrogen Bond Interactions ◽  
Square Planar ◽  
Benzene Rings ◽  
The Mean ◽  
Structure Inversion

In the title complex, [PtCl2(C5H11N)(C6H6N2O2)], the PtIImetal atom displays a slightly distortedtrans-PtN2Cl2square-planar coordination geometry. The dihedral angle between the mean plane of the benzene and piperidine rings is 89.03 (3)°. In the crystal structure, inversion dimers are formedviaN—H...Cl hydrogen-bond interactions, resulting in chains parallel to the [001] direction. The benzene rings within the chains show π–π stacking interactions [centroid-to-centroid distances of 3.801 (3) Å] and neighbouring chains interactviaN—H...O hydrogen bonds.

scholarly journals Crystal structure and Hirshfeld surface analysis of 1-(4-chlorophenyl)-2-{[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl}ethanone

2017 ◽  
Vol 73 (4) ◽  
pp. 524-527
Author(s):  
Rajesh Kumar ◽  
Shafqat Hussain ◽  
Khalid M. Khan ◽  
Shahnaz Perveen ◽  
Sammer Yousuf
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Surface Analysis ◽  
Title Compound ◽  
Crystal Packing ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Dihedral Angles ◽  
Compound C ◽  
Benzene Rings

In the title compound, C16H10Cl2N2O2S, the dihedral angles formed by the chloro-substituted benzene rings with the central oxadiazole ring are 6.54 (9) and 6.94 (8)°. In the crystal, C—H...N hydrogen bonding links the molecules into undulating ribbons running parallel to thebaxis. Hirshfeld surface analysis indicates that the most important contributions for the crystal packing are the H...C (18%), H...H (17%), H...Cl (16.6%), H...O (10.4%), H...N (8.9%) and H...S (5.9%) interactions.

scholarly journals A cinnamaldehyde Schiff base ofS-(4-methylbenzyl) dithiocarbazate: crystal structure, Hirshfeld surface analysis and computational study

2017 ◽  
Vol 73 (4) ◽  
pp. 543-549 ◽  
Author(s):  
Enis Nadia Md Yusof ◽  
Mohamed I. M. Tahir ◽  
Thahira B. S. A. Ravoof ◽  
Sang Loon Tan ◽  
Edward R. T. Tiekink
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Surface Analysis ◽  
Mirror Symmetry ◽  
Computational Study ◽  
Three Dimensional ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Hydrogen Atoms ◽  
Benzyl Substituent

The title dithiocarbazate ester (I), C18H18N2S2[systematic name: (E)-4-methylbenzyl 2-[(E)-3-phenylallylidene]hydrazinecarbodithioate, comprises an almost planar central CN2S2residue [r.m.s. deviation = 0.0131 Å]. The methylene(tolyl-4) group forms a dihedral angle of 72.25 (4)° with the best plane through the remaining non-hydrogen atoms [r.m.s. deviation = 0.0586 Å] so the molecule approximates mirror symmetry with the 4-tolyl group bisected by the plane. The configuration about both double bonds in the N—N=C—C=C chain isE; the chain has an alltransconformation. In the crystal, eight-membered centrosymmetric thioamide synthons, {...HNCS}2, are formedviaN—H...S(thione) hydrogen bonds. Connections between the dimersviaC—H...π interactions lead to a three-dimensional architecture. A Hirshfeld surface analysis shows that (I) possesses an interaction profile similar to that of a closely related analogue with anS-bound benzyl substituent, (II). Computational chemistry indicates the dimeric species of (II) connectedviaN—H...S hydrogen bonds is about 0.94 kcal mol−1more stable than that in (I).

scholarly journals 2-({[(Pyridin-1-ium-2-ylmethyl)carbamoyl]formamido}methyl)pyridin-1-ium bis(3,5-dicarboxybenzoate): crystal structure and Hirshfeld surface analysis

2016 ◽  
Vol 72 (2) ◽  
pp. 241-248 ◽  
Author(s):  
Mukesh M. Jotani ◽  
Sabrina Syed ◽  
Siti Nadiah Abdul Halim ◽  
Edward R. T. Tiekink
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Torsion Angle ◽  
Three Dimensional ◽  
Hirshfeld Surface ◽  
Carbonyl Groups ◽  
Amide Hydrogen ◽  
Asymmetric Unit ◽  
Torsion Angles ◽  
First Approximation

The asymmetric unit of the title salt, C14H16N4O22+·2C9H5O6−, comprises half a dication, being located about a centre of inversion, and one anion, in a general position. The central C4N2O2group of atoms in the dication are almost planar (r.m.s. deviation = 0.009 Å), and the carbonyl groups lie in anantidisposition to enable the formation of intramolecular amide-N—H...O(carbonyl) hydrogen bonds. To a first approximation, the pyridinium and amide N atoms lie to the same side of the molecule [Npy—C—C—Namidetorsion angle = 34.8 (2)°], and theantipyridinium rings are approximately perpendicular to the central part of the molecule [dihedral angle = 68.21 (8)°]. In the anion, one carboxylate group is almost coplanar with the ring to which it is connected [Cben—Cben—Cq—O torsion angle = 2.0 (3)°], whereas the other carboxylate and carboxylic acid groups are twisted out of the plane [torsion angles = 16.4 (3) and 15.3 (3)°, respectively]. In the crystal, anions assemble into layers parallel to (10-4)viahydroxy-O—H...O(carbonyl) and charge-assisted hydroxy-O—H...O(carboxylate) hydrogen bonds. The dications are linked into supramolecular tapes by amide-N—H...O(amide) hydrogen bonds, and thread through the voids in the anionic layers, being connected by charge-assisted pyridinium-N—O(carboxylate) hydrogen bonds, so that a three-dimensional architecture ensues. An analysis of the Hirshfeld surface points to the importance of O—H...O hydrogen bonding in the crystal structure.

scholarly journals Crystal structure of an eight-coordinate terbium(III) ion chelated byN,N′-bis(2-hydroxybenzyl)-N,N′-bis(pyridin-2-ylmethyl)ethylenediamine (bbpen2−) and nitrate

2015 ◽  
Vol 71 (1) ◽  
pp. 65-68 ◽  
Author(s):  
Thaiane Gregório ◽  
André Luis Rüdiger ◽  
Giovana G. Nunes ◽  
Jaísa F. Soares ◽  
David L. Hughes
Keyword(s):  
Molecular Structure ◽  
Crystal Structure ◽  
Rotation Axis ◽  
Nitrate Anion ◽  
Coordination Geometry ◽  
Two Dimensional ◽  
Coordination Environment ◽  
Dimensional Network ◽  
Benzene Rings ◽  
Unique Part

The reaction of terbium(III) nitrate pentahydrate in acetonitrile withN,N′-bis(2-hydroxybenzyl)-N,N′-bis(pyridin-2-ylmethyl)ethylenediamine (H2bbpen), previously deprotonated with triethylamine, produced the mononuclear compound [N,N′-bis(2-oxidobenzyl-κO)-N,N′-bis(pyridin-2-ylmethyl-κN)ethylenediamine-κ2N,N′](nitrato-κ2O,O′)terbium(III), [Tb(C28H28N4O2)(NO3)]. The molecule lies on a twofold rotation axis and the TbIIIion is eight-coordinate with a slightly distorted dodecahedral coordination geometry. In the symmetry-unique part of the molecule, the pyridine and benzene rings are both essentially planar and form a dihedral angle of 61.42 (7)°. In the molecular structure, the N4O4coordination environment is defined by the hexadentate bbpen ligand and the bidentate nitrate anion. In the crystal, a weak C—H...O hydrogen bond links molecules into a two-dimensional network parallel to (001).

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