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 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 the mixed methanol and ethanol solvate of bis{3,4,5-trimethoxy-N′-[1-(pyridin-2-yl)ethylidene]benzohydrazidato}zinc(II)

2020 ◽  
Vol 76 (3) ◽  
pp. 303-308
Author(s):  
Kateryna Znovjyak ◽  
Igor O. Fritsky ◽  
Tatiana Y. Sliva ◽  
Vladimir M. Amirkhanov ◽  
Maksym Seredyuk
Keyword(s):  
Crystal Structure ◽  
Title Compound ◽  
Crystal Packing ◽  
Complex Molecule ◽  
Solvent Molecule ◽  
Hirshfeld Surface ◽  
Two Dimensional ◽  
Complex Molecules ◽  
Ethanol Solvate ◽  
Pyridine Group

The unit cell of the title compound, [Zn(C17H18N3O4)2]·CH4O·C2H6O, contains two complex molecules related by an inversion centre, plus one methanol and one ethanol solvent molecule per complex molecule. In each complex, two deprotonated pyridine aroylhydrazone ligands {3,4,5-trimethoxy-N′-[1-(pyridin-2-yl)ethylidene]benzohydrazide} coordinate to the ZnII ion through the N atoms of the pyridine group and the ketamine, and, additionally, through the O atom of the enolate group. In the crystal, dimers are formed by π–π interactions between the planar ligand moieties, which are further connected by C...O and C...C interactions. The intermolecular interactions were investigated using Hirshfeld surface analysis and two-dimensional fingerprint plots, revealing that the most important contributions for the crystal packing are from H...H (44.8%), H...C/C...H (22.2%), H...O/O...H (18.7%) and C...C (3.9%) interactions.

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 and Hirshfeld surface analysis of (E)-1-[(4,7-dimethylquinolin-2-yl)methylidene]semicarbazide dihydrate

2018 ◽  
Vol 74 (11) ◽  
pp. 1674-1677
Author(s):  
Ercan Aydemir ◽  
Sevgi Kansiz ◽  
Necmi Dege ◽  
Hasan Genc ◽  
Snizhana V. Gaidai
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Surface Analysis ◽  
Organic Molecule ◽  
Crystal Packing ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Two Dimensional ◽  
Compound C ◽  
Dimensional Network

In the title compound, C13H14N4O·2H2O, the organic molecule is almost planar. In the crystal, the molecules are linked by O—H...O, N—H...O and O—H...N hydrogen bonds, forming a two-dimensional network parallel to (10\overline{1}). Hirshfeld surface analysis and two-dimensional fingerprint plots indicate that the most important contributions to the crystal packing are from H...H (55.4%), H...O/O...H (14.8%), H...C/C...H (11.7%) and H...N/N...H (8.3%) interactions.

scholarly journals Crystal structure and Hirshfeld surface analysis of 4-[4-(1H-benzo[d]imidazol-2-yl)phenoxy]phthalonitrile monohydrate

2018 ◽  
Vol 74 (7) ◽  
pp. 994-997 ◽  
Author(s):  
Pinar Sen ◽  
Sevgi Kansiz ◽  
Necmi Dege ◽  
Turganbay S. Iskenderov ◽  
S. Zeki Yildiz
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Crystal Packing ◽  
Membered Ring ◽  
Hirshfeld Surface ◽  
Maximum Deviation ◽  
Water Molecules ◽  
Two Dimensional ◽  
Compound C ◽  
Dimensional Network

In the title compound, C21H12N4O·H2O, the five-membered ring is essentially planar with a maximum deviation of 0.004 (2) Å. An N—H...O hydrogen bond connects the organic and water molecules. In the crystal, O—H...N hydrogen bonds link molecules into a two-dimensional network parallel to (100). Hirshfeld surface analyses and two-dimensional fingerprint plots were used to quantify the intermolecular interactions present in the crystal, indicating that the most important contributions for the crystal packing are from H...H (28.7%), C...H/H...C (27.1%), N...H/H...N (26.4%), C...N/N...C (6.1%), O...H/H...O (3.7%) and C...C (6.0%) interactions.

scholarly journals Crystal structure and Hirshfeld surface analysis of a copper(II) complex with ethylenediamine and non-coordinated benzoate

2020 ◽  
Vol 76 (1) ◽  
pp. 111-114
Author(s):  
Adnan M. Qadir ◽  
Sevgi Kansiz ◽  
Georgina M. Rosair ◽  
Necmi Dege ◽  
Turganbay S. Iskenderov
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Surface Analysis ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Two Dimensional ◽  
Asymmetric Unit ◽  
Dimensional Network ◽  
Distorted Octahedral ◽  
Intermolecular Contacts

In the title compound, diaquabis(ethylenediamine-κ2 N,N′)copper(II) bis(2-nitrobenzoate), [Cu(C2H8N2)2(H2O)2](C7H4NO4)2, two diaquabis(ethylenediamine)copper(II) cations and four nitrobenzoate anions are present in the asymmetric unit. All four anions are `whole-molecule' disordered over two sets of sites. The major components have refined occupancies of 0.572 (13), 0.591 (9), 0.601 (9) and 0.794 (10). The CuII ions exhibit slightly distorted octahedral geometries. In the crystal, cations and anions are connected to each other via N—H...O and O—H...O hydrogen bonds, forming a two-dimensional network parallel to (200). The intermolecular contacts in the crystal were further analysed using Hirshfeld surface analysis, which indicates that the most significant contacts are O...H/H...O (42.9%), followed by H...H (35.7%), C...H/H...C (14.2%), C...C (2.9%), C...O/O...C (2.2%), N...H/H...N (0.9%) and N...O/O...N (0.3%).

scholarly journals Crystal structure and Hirshfeld analysis of di-tert-butyl 2,2′-[(ethylazanediyl)bis(methylene)]bis(1H-pyrrole-1-carboxylate)

2020 ◽  
Vol 76 (12) ◽  
pp. 1827-1831
Author(s):  
Elizaveta A. Kvyatkovskaya ◽  
Zeliha Atioğlu ◽  
Mehmet Akkurt ◽  
Polina P. Epifanova ◽  
Karina S. Valchuk ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Crystal Packing ◽  
Three Dimensional ◽  
Hirshfeld Surface ◽  
Stacking Interactions ◽  
Two Dimensional ◽  
Triclinic Space Group ◽  
Compound C ◽  
Dimensional Network ◽  
Hirshfeld Analysis

The title compound, C22H33N3O4, crystallizes in the triclinic space group P\overline{1} with two molecules in a unit cell. The two pyrrole rings are essentially planar (r.m.s. deviation = 0.002 Å) and they form a dihedral angle of 81.24 (10)° with each other. The crystal packing is stabilized by C—H...π interactions and π–π stacking interactions, forming a three-dimensional network. The Hirshfeld surface analysis and two-dimensional fingerprint plots reveal that the most important contributions for the crystal packing are from H...H (74.3%), C...H/H...C (11.5%) and O...H/H...O (9.1%) contacts.

scholarly journals Crystal structure and Hirshfeld surface analysis of the orthorhombic polymorph of a ZnII complex with 3,5-dinitrobenzoic acid and ethylenediamine

2020 ◽  
Vol 76 (7) ◽  
pp. 1113-1116
Author(s):  
Avazbek Ibragimov ◽  
Jamshid Ashurov ◽  
Aziz Dusmatov ◽  
Aziz Ibragimov
Keyword(s):  
Crystal Structure ◽  
Surface Analysis ◽  
Crystal Packing ◽  
Zinc Ion ◽  
Biological Action ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Complex Molecules ◽  
Dimensional Network ◽  
Tetrahedral Environment

During systematic investigations of the biological action enhancement of well known compounds, a new metal complex, namely, bis(3,5-dinitrobenzoato)(ethane-1,2-diamine)zinc(II), [Zn(C7H3N2O6)2(C2H8N2)], was synthesized and the structure of its orthorhombic form has determined. The synthesis and crystal structure of the monoclinic polymorph has previously been reported [Ibragimov et al. (2020). Rep. Uzb. Acad. Sci. 1, 45–50]. The zinc ion has a distorted tetrahedral environment formed by two monodentate 3,5-dinitrobenzoato anions and chelating ethylenediamine molecule. In the crystal, the complex molecules are linked by N—H...O and C—H...O hydrogen bonds into a two-dimensional network parallel to the ac plane. The Hirshfeld surface analysis indicates that the most important contributions to the crystal packing are from H...O/O...H (43.4%) and O...C/C...O (17.7%) interactions.

scholarly journals Crystal structure and Hirshfeld surface analysis of 2-[(1,3-benzoxazol-2-yl)sulfanyl]-N-(2-methoxyphenyl)acetamide

2019 ◽  
Vol 75 (10) ◽  
pp. 1531-1535
Author(s):  
Abdullah Aydin ◽  
Sevim Turktekin Celikesir ◽  
Mehmet Akkurt ◽  
Merve Saylam ◽  
Varol Pabuccuoglu
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Crystal Packing ◽  
Three Dimensional ◽  
Ring System ◽  
Hirshfeld Surface ◽  
Stacking Interactions ◽  
Two Dimensional ◽  
Compound C ◽  
Dimensional Network

In the title compound, C16H14N2O3S, the 1,3-benzoxazole ring system is essentially planar (r.m.s deviation = 0.004 Å) and makes a dihedral angle of 66.16 (17)° with the benzene ring of the methoxyphenyl group. Two intramolecular N—H...O and N—H...N hydrogen bonds occur, forming S(5) and S(7) ring motifs, respectively. In the crystal, pairs of C—H...O hydrogen bonds link the molecules into inversion dimers with R 2 2(14) ring motifs, stacked along the b-axis direction. The inversion dimers are linked by C—H...π and π–π-stacking interactions [centroid-to-centroid distances = 3.631 (2) and 3.631 (2) Å], forming a three-dimensional network. Two-dimensional fingerprint plots associated with the Hirshfeld surface show that the largest contributions to the crystal packing come from H...H (39.3%), C...H/H...C (18.0%), O...H/H...O (15.6) and S...H/H...S (10.2%) interactions.

scholarly journals Crystal structure and Hirshfeld surface analysis of a copper(II) complex containing 2-nitrobenzoate and tetramethylethylenediamine ligands

2021 ◽  
Vol 77 (4) ◽  
pp. 412-415
Author(s):  
Sevgi Kansiz ◽  
Adnan M. Qadir ◽  
Necmi Dege ◽  
Li Yongxin ◽  
Eiad Saif
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Surface Analysis ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Basic Solution ◽  
Two Dimensional ◽  
Nitrobenzoic Acid ◽  
Intermolecular Contacts ◽  
Additional Stabilization

The reaction of copper(II) sulfatepentahydrate with 2-nitrobenzoic acid and N,N,N′,N′-tetramethylethylenediamine (TMEDA) in basic solution produces the complex bis(2-nitrobenzoato-κO)(N,N,N′,N′-tetramethylethylenediamine-κ2 N,N′)copper(II), [Cu(C7H4NO4)2(C6H16N2)] or [Cu(2-nitrobenzoate)2(tmeda)]. Each carboxylate group of the 2-nitrobenzoate ligand is coordinated by CuII atom in a monodentate fashion and two TMEDA ligand nitrogen atoms are coordinate by the metal center, giving rise to a distorted square-planar coordination environment. In the crystal, metal complexes are linked by centrosymmetric C—H...O hydrogen bonds, forming ribbons via a R 2 2(10) ring motif. These ribbons are linked by further C—H...O hydrogen bonds, leading to two-dimensional hydrogen-bonded arrays parallel to the bc plane. Weak π–π stacking interactions provide additional stabilization of the crystal structure. Hirshfeld surface analysis, dnorm and two-dimensional fingerprint plots were examined to verify the contributions of the different intermolecular contacts within the supramolecular structure. The major interactions of the complex are O...H/H...O (44.9%), H...H (34%) and C...H (14.5%).

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