scholarly journals Crystal structure of {N 1,N 3-bis[(1-tert-butyl-1H-1,2,3-triazol-4-yl)methylidene]-2,2-dimethylpropane-1,3-diamine}bis(thiocyanato)iron(II)

2021 ◽  
Vol 77 (5) ◽  
pp. 573-578
Author(s):  
Kateryna Znovjyak ◽  
Maksym Seredyuk ◽  
Sergey O. Malinkin ◽  
Iryna O. Golenya ◽  
Vladimir M. Amirkhanov ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Crystal Packing ◽  
Complex Molecule ◽  
Three Dimensional ◽  
Bond Distance ◽  
High Spin State ◽  
Neutral Complex ◽  
Complex Molecules ◽  
Dimensional Network ◽  
Intermolecular Contacts

The unit cell of the title compound, [FeII(NCS)2(C19H32N8)], consists of two charge-neutral complex molecules. In the complex molecule, the tetradentate ligand N 1 ,N 3-bis[(1-tert-butyl-1H-1,2,3-triazol-4-yl)methylene]-2,2-dimethylpropane-1,3-diamine coordinates to the FeII ion through the N atoms of the 1,2,3-triazole and aldimine groups. Two thiocyanate anions, also coordinated through their N atoms, complete the coordination sphere of the central Fe ion. In the crystal, neighbouring molecules are linked through weak C—H...C/S/N interactions into a three-dimensional network. The intermolecular contacts were quantified using Hirshfeld surface analysis and two-dimensional fingerprint plots, revealing the relative contributions of the contacts to the crystal packing to be H...H 50.8%, H...C/C...H 14.3%, H...S/S...H 20.5% and H...N/N...H 12.1%. The average Fe—N bond distance is 2.170 Å, indicating the high-spin state of the FeII ion, which does not change upon cooling, as demonstrated by low-temperature magnetic susceptibility measurements. DFT calculations of energy frameworks at the B3LYP/6–31 G(d,p) theory level were performed to account for the interactions involved in the crystal structure.

scholarly journals Crystal structure of (N 1,N 3-bis{[1-(4-methoxybenzyl)-1H-1,2,3-triazol-4-yl]methylidene}-2,2-dimethylpropane-1,3-diamine)bis(thiocyanato)iron(II)

2021 ◽  
Vol 77 (5) ◽  
pp. 495-499
Author(s):  
Kateryna Znovjyak ◽  
Maksym Seredyuk ◽  
Sergey O. Malinkin ◽  
Iryna A. Golenya ◽  
Tatiana Y. Sliva ◽  
...  
Keyword(s):  
Crystal Packing ◽  
Complex Molecule ◽  
Bond Distance ◽  
High Spin State ◽  
Hirshfeld Surface ◽  
Dimensional Chain ◽  
Neutral Complex ◽  
Complex Molecules ◽  
One Dimensional ◽  
Intermolecular Contacts

The unit cell of the title compound, [FeII(NCS)2(C29H32N8O2)], consists of eight charge-neutral complex molecules. In the complex molecule, the tetradentate ligand N 1,N 3-bis{[1-(4-methoxybenzyl)-1H-1,2,3-triazol-4-yl]methylene}-2,2-dimethylpropane-1,3-diamine coordinates to the FeII ion through the N atoms of the 1,2,3-triazole and aldimine groups. Two thiocyanate anions, coordinated through their N atoms, complete the coordination sphere of the central Fe ion. In the crystal, neighbouring molecules are linked through weak C...C, C...N and C...S interactions into a one-dimensional chain running parallel to [010]. The intermolecular contacts were quantified using Hirshfeld surface analysis and two-dimensional fingerprint plots, revealing the relative contributions of the contacts to the crystal packing to be H...H (37.5%), H...C/C...H (24.7%), H...S/S...H (15.7%) and H...N/N...H (11.7%). The average Fe—N bond distance is 2.167 Å, indicating the high-spin state of the FeII ion, which does not change upon cooling, as demonstrated by low-temperature magnetic susceptibility measurements.

scholarly journals Crystal structure of {N 1,N 3-bis[(1-benzyl-1H-1,2,3-triazol-4-yl)methylidene]-2,2-dimethylpropane-1,3-diamine}bis(thiocyanato-κN)iron(II)

2020 ◽  
Vol 76 (10) ◽  
pp. 1661-1664
Author(s):  
Kateryna Znovjyak ◽  
Maksym Seredyuk ◽  
Sergey O. Malinkin ◽  
Sergiu Shova ◽  
Lutfullo Soliev
Keyword(s):  
Crystal Structure ◽  
Crystal Packing ◽  
Complex Molecule ◽  
Hirshfeld Surface ◽  
Two Dimensional ◽  
Tetradentate Ligand ◽  
Neutral Complex ◽  
Complex Molecules ◽  
Dimensional Network ◽  
Intermolecular Contacts

The unit cell of the title compound, [FeII(NCS)2(C25H28N8)], consists of two charge-neutral complex molecules related by an inversion centre. In the complex molecule, the tetradentate ligand N 1,N 3-bis[(1-benzyl-1H-1,2,3-triazol-4-yl)methylene]-2,2-dimethylpropane-1,3-diamine coordinates to the FeII ion through the N atoms of the 1,2,3-triazole moieties and aldimine groups. Two thiocyanate anions, coordinating through their N atoms, complete the coordination sphere of the central ion. In the crystal, neighbouring molecules are linked through weak C—H...π, C—H...S and C—H...N interactions into a two-dimensional network extending parallel to (011). The intermolecular contacts were quantified 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%).

scholarly journals Crystal structure offac-trichlorido[tris(pyridin-2-yl-N)amine]chromium(III)

2015 ◽  
Vol 71 (1) ◽  
pp. 73-75 ◽  
Author(s):  
Yukiko Yamaguchi-Terasaki ◽  
Takashi Fujihara ◽  
Akira Nagasawa ◽  
Sumio Kaizaki
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Complex Molecule ◽  
Three Dimensional ◽  
Mirror Plane ◽  
Neutral Complex ◽  
Distorted Octahedral Coordination ◽  
Hydrogen Bonding Interactions ◽  
Dimensional Network ◽  
Distorted Octahedral

In the neutral complex molecule of the title compound,fac-[CrCl3(tpa)] [tpa is tris(pyridin-2-yl)amine; C15H12N4], the CrIIIion is bonded to three N atoms that are constrained to afacialarrangement by the tpa ligand and by three chloride ligands, leading to a distorted octahedral coordination sphere. The average Cr—N and Cr—Cl bond lengths are 2.086 (5) and 2.296 (4) Å, respectively. The complex molecule is located on a mirror plane. In the crystal, a combination of C—H...N and C—H...Cl hydrogen-bonding interactions connect the molecules into a three-dimensional network.

scholarly journals Crystal structure of bis(benzylamine-κN)[5,10,15,20-tetrakis(4-chlorophenyl)porphyrinato-κ4N]iron(II)n-hexane monosolvate

2016 ◽  
Vol 72 (1) ◽  
pp. 102-105
Author(s):  
Selma Dhifaoui ◽  
Wafa Harhouri ◽  
Anna Bujacz ◽  
Habib Nasri
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Crystal Packing ◽  
Complex Molecule ◽  
Solvent Molecule ◽  
Three Dimensional ◽  
Porphyrin Ligand ◽  
Hydrogen Bonding Interactions ◽  
Dimensional Network ◽  
Spin Complex

In the title compound, [FeII(C44H24Cl4N4)(C6H5CH2NH2)2]·C6H14or [FeII(TPP-Cl)(BzNH2)2]·n-hexane [where TPP-Cl and BzNH2are 5,10,15,20-tetrakis(4-chlorophenyl)porphyrinate and benzylamine ligands, respectively], the FeIIcation lies on an inversion centre and is octahedrally coordinated by the four pyrrole N atoms of the porphyrin ligand in the equatorial plane and by two amine N atoms of the benzylamine ligand in the axial sites. The crystal structure also contains one inversion-symmetricn-hexane solvent molecule per complex molecule. The average Fe—Npyrrolebond length [1.994 (3) Å] indicates a low-spin complex. The crystal packing is sustained by N—H...Cl and C—H...Cl hydrogen-bonding interactions and by C—H...π intermolecular interactions, leading to a three-dimensional network structure.

scholarly journals Crystal structure of tetraaquabis(1,3-dimethyl-2,6-dioxo-3,7-dihydro-1H-purin-9-ido)magnesium

2015 ◽  
Vol 71 (3) ◽  
pp. 321-323 ◽  
Author(s):  
Yabin Shi ◽  
Benyong Lou
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Three Dimensional ◽  
Imidazole Ring ◽  
Title Complex ◽  
Complex Molecules ◽  
Octahedral Environment ◽  
Dimensional Network ◽  
Distorted Octahedral ◽  
Graph Set

The title complex, [Mg(C7H7N4O2)2(H2O)4], lies across an inversion centre and the MgIIatom is coordinated in a slightly distorted octahedral environment by four aqua ligands in the equatorial sites and two 1,3-dimethyl-2,6-dioxo-3,7-dihydro-1H-purin-9-ide ligands, through imidazole ring N atoms, in the axial sites. An intramolecular O—H...O hydrogen bond forms anS(7) graph-set motif. In the crystal, O—H...O and O—H...N hydrogen bonds link complex molecules forming a three-dimensional network incorporatingR42(8) andR22(18) graph-set motifs.

scholarly journals Crystal structure and Hirshfeld analysis of trans-bis(5-fluoroindoline-2,3-dione 3-oximato-κ2 O 2,N 3)-trans-bis(pyridine-κN)copper(II)

2018 ◽  
Vol 74 (4) ◽  
pp. 428-432
Author(s):  
Ana Paula Lopes de Melo ◽  
Leandro Bresolin ◽  
Bianca Barreto Martins ◽  
Vanessa Carratu Gervini ◽  
Adriano Bof de Oliveira
Keyword(s):  
Crystal Structure ◽  
Crystal Packing ◽  
Three Dimensional ◽  
Molar Ratio ◽  
Pyridine Ligands ◽  
Dimensional Network ◽  
Centroid Distance ◽  
Distorted Octahedral ◽  
Hirshfeld Analysis ◽  
Isatin Derivatives

The reaction in methanol of CuII acetate monohydrate with 5-fluoroisatin 3-oxime deprotonated with KOH in a 1:2 molar ratio and recrystallization from pyridine yielded the title compound, [Cu(C8H4FN2O2)2(C5H5N)2]. In the centrosymmetric complex, the anionic form of the isatin oxime acts as a κ2 N,O donor, building five-membered metallarings. The CuII cation is sixfold coordinated in a slightly distorted octahedral environment by two trans, equatorial, anionic isatin derivatives and two trans pyridine ligands in axial positions. The complexes are linked by hydrogen bonding into a three-dimensional network, which is also stabilized by π–π stacking interactions [centroid-to-centroid distance = 3.7352 (9) Å] and C—H...π contacts. The Hirshfeld surface analysis indicates that the major contributions for the crystal packing are H...H (31.80%), H...C (24.30%), H...O (15.20%) and H...F (10.80%). This work is the second report in the literature of a crystal structure of a coordination compound with isatin 3-oxime ligands (coordination chemistry).

Bis[1,3-bis(1H-benzimidazol-2-yl)benzene-κN 3]bis(nitrato-κ2 O,O′)cadmium(II) dihydrate

2007 ◽  
Vol 63 (11) ◽  
pp. m2752-m2752 ◽  
Author(s):  
Fa-Yan Meng ◽  
Yi-Ming Zhang ◽  
Seik Weng Ng
Keyword(s):  
Crystal Structure ◽  
Three Dimensional ◽  
Octahedral Geometry ◽  
Title Complex ◽  
Distorted Octahedral Geometry ◽  
Water Molecules ◽  
Complex Molecules ◽  
Solvent Water ◽  
Dimensional Network ◽  
Distorted Octahedral

In the title complex, [Cd(NO3)2(C20H14N4)2]·2H2O, the CdII ion, which lies on a crystallographic twofold axis, is bis-chelated by two nitrate ligands and is coordinated by one tertiary N atom from each of two 1,3-bis(1H-benzimidazol-2-ylmethyl)benzene ligands in a distorted octahedral geometry. In the crystal structure, complex molecules and solvent water molecules are connected via hydrogen bonds to form a three-dimensional network.

Diaquabis(dicyanamido)bis[4-(2-pyridyl)-4H-1,2,4-triazole-κN 1]cobalt(II)

2006 ◽  
Vol 62 (7) ◽  
pp. m1479-m1481 ◽  
Author(s):  
Yu-Hong Ma ◽  
Pi-Zhuang Ma ◽  
Huan-Qin Zhu ◽  
Chang-Cheng Liu
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Three Dimensional ◽  
Title Complex ◽  
Water Molecules ◽  
Two Dimensional ◽  
Complex Molecules ◽  
Dimensional Network

The title complex, [Co(C2N3)2(C7H6N4)2(H2O)2] or [Co(dca)2(pytrz)2(H2O)2], where pytrz is 4-(2-pyridyl)-4H-1,2,4-triazole and dca is the dicyanamide monoanion, was prepared using pytrz, Na(dca) and CoCl2·6H2O. The CoII atom lies on a center of inversion and is coordinated in a slightly distorted octahderal geometry by two pytrz ligands, two dca ligands and two trans-oriented water molecules. In the crystal structure, complex molecules are linked by O—H...N hydrogen bonds into a two-dimensional network and further into a three-dimensional network via weak C—H...N hydrogen bonds.

scholarly journals Crystal structure of bis{N′-[(E)-4-hydroxybenzylidene]pyridine-4-carbohydrazide-κN1}diiodidocadmium methanol disolvate

2017 ◽  
Vol 73 (1) ◽  
pp. 28-30 ◽  
Author(s):  
Farhad Akbari Afkhami ◽  
Harald Krautscheid ◽  
Zeliha Atioğlu ◽  
Mehmet Akkurt
Keyword(s):  
Hydrogen Bonding ◽  
Rotation Axis ◽  
Complex Molecule ◽  
Three Dimensional ◽  
Chain Structure ◽  
Complex Molecules ◽  
Hydrogen Bonding Interactions ◽  
Dimensional Network ◽  
Ethanol Solvate ◽  
A Chain

In the title compound, [Cd(C13H11IN3O2)2]·2CH3OH, which crystallizes withZ= 4 in the space groupPbcn, the CdIIatom is located on a twofold rotation axis and coordinated by two I−anions and two N atoms from the pyridine rings of the twoN′-[(E)-4-hydroxybenzylidene]pyridine-4-carbohydrazide ligands. The geometry around the CdIIatom is distorted tetrahedral, with bond angles in the range 94.92 (11)–124.29 (2)°. The iodide anions undergo intermolecular hydrogen-bonding contacts with the C—H groups of the organic ligands of an adjacent complex molecule, generating a chain structure along thebaxis. Furthermore, an extensive series of O—H...O, N—H...O and C—H...O hydrogen-bonding interactions involving both the complex molecules and the ethanol solvate molecules generate a three-dimensional network.

scholarly journals Inversion dimers dominate the crystal packing in the structure of trimethyl citrate (trimethyl 2-hydroxypropane-1,2,3-tricarboxylate)

2018 ◽  
Vol 74 (9) ◽  
pp. 1362-1365
Author(s):  
Rami Y. Morjan ◽  
Said M. El-Kurdi ◽  
Jannat N. Azarah ◽  
Neda A. Eleiwa ◽  
Omar S. Abu-Teim ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Citric Acid ◽  
Crystal Packing ◽  
Three Dimensional ◽  
Carboxyl Groups ◽  
Central Unit ◽  
Carboxylate Group ◽  
Dimensional Network ◽  
The Mean

Trimethyl citrate, C9H14O7 (systematic name: trimethyl 2-hydroxypropane-1,2,3-tricarboxylate), 2, was prepared by the esterification of citric acid and methanol in the presence of thionyl chloride at 273 K. The bond lengths and angles in 2 compare closely with those observed in citric acid. The C—C bonds adjacent to the terminal carboxyl groups are significantly shorter than those around the central C atom. The central carboxylate group and the hydroxy group occur in the normal planar arrangement with an r.m.s. deviation of 0.0171 Å from the mean plane involving all six atoms in the central unit. The crystal structure is almost completely dominated by the formation of inversion dimers through an O—H...O hydrogen bond, together with an extensive array of weaker C—H...O contacts. These generate a three-dimensional network structure with molecules stacked along the c-axis direction.

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