The National Centre for X-Ray Diffractometry – Laboratory for Molecular Structure Determinations offers up-to-date molecular structure determinations by single crystal X-ray diffraction for inorganic, organic or organometallic compounds. CNDRX is equipped with Dual Source (Mo, Cu) D8 VENTURE Single Crystal X-ray Diffractometer. The Center is headed by Acad. Prof. Dr. Cristian Silvestru as director and Assoc. Prof. Dr. Richard A. Varga as facility manager and crystallographer, Assoc. Prof. Dr. Albert Soran as crystallographer and CCDC manager and Assis. Prof. Dr. Alexandra Pop as crystallographer. Services offered include complete molecular structure determination at room or low temperature, unit cell determination, data collection and refinement, supplementary refinement of molecular structures measured elsewhere and more.
KEYWORDS: X-ray Diffraction, dual source, single crystal, molecular structure, low temperature, structural solution.
Description
The BRUKER D8 VENTURE single-crystal X-ray diffractometer with dual source and cooling system installed at the Faculty of Chemistry and Chemical Engineering is a state-of-the-art system both domestically and internationally composed of a PHOTON II CPAD (Charge Integrating Pixel Array) detector, 4-circle horizontal Kappa goniometer, two X-ray source generators, two X-ray sources, IμS 3.0-Mo and IμS 3.0-Cu, each with microfocus and HELIOS optics, integrated high-resolution CCD video microscope, working system at low temperature Oxford CRYOSTREAM 700, APEX3, APEX3 Server, DIFFRAC, BIS software packages.
Performance and features
The BRUKER D8 VENTURE single crystal X-ray diffractometer allows the determination of the crystalline and molecular structure of new chemical compounds synthesized in the laboratories of the faculty and other research groups within Babeș-Bolyai University and outside. The device, together with the related equipment, allows several types of determinations to be performed: complete determination of a molecular structure, determination of the elementary cell, data collection accompanied or not by refinement. Single crystal X-ray diffractometer analysis can be used for all crystalline compounds, small organic and organometallic molecules, supramolecular associations, peptides, proteins, polymers, etc., and provides information on the three-dimensional arrangement of atoms in the crystal, i.e. distances of bond, bond angles, conformation, interactions, stoichiometry, density, symmetry, packing. These determinations can be performed both at room temperature and at low temperatures, providing the opportunity to analyze compounds that are sensitive to water and/or oxygen or that are unstable at room temperature. The D8 Venture system allows data collection at two wavelengths, Mo and Cu, depending on the needs, the analyzed compound and the properties of the single crystal.
Access to the services offered is ensured to all applicants.
List of the services and prices (with VAT):
-Full determination – a complete data collection with the structure determination – room temperature 60 EURO, low temperature 100 EURO.
-Unit cell determination – data collection and refinement for a unit cell determination – room temperature 15 EURO, low temperature 25 EURO.
-Data collection – data acquisition and data refinement – room temperature 40 EURO, low temperature 60 EURO.
-Structure refinement – structure refinement for data collected elsewhere – 20-30 EURO..
This prices are provided for academic users. Users from UBB are exempted from VAT. For additional information please contact NCXRD.
Contact
Acad. Prof. Dr. Cristian SILVESTRU cristian.silvestru@add_infra
Conf. Dr. Richard A. VARGA richard.varga@ubbclu.ro
Website: http://www.chem.ubbcluj.ro/~ccsoom/ncxrd/d8venture.html
Publications (last 2 years)
1. Synthesis, structural characterization and in vitro antiproliferative effects of novel organotin(IV) compounds with nicotinate and isonicotinate moieties on carcinoma cells
S.-M. Vieriu, A.-A. Someșan, C. Silvestru, E. Licarete, M. Baciu, R. A. Varga,
New J. Chem., 2021, 45, 1020-1028.
DOI: 10.1039/d0nj05069e
2. Reactivity of a carbonyl moiety in organotin(IV) compounds. Novel Pd(II) and Cu(II) complexes supported by organotin(IV) ligands
A.-A. Someșan, C. Silvestru, R. A. Varga,
New J. Chem., 2021, 45, 3817-3827.
DOI: 10.1039/D0NJ06016J
3. C,O-Chelated organotin(IV) derivatives as potential anticancer agents: Synthesis, characterization, and cytotoxic activity
A.-A. Someșan, S.-M. Vieriu, A. Crăciun, C. Silvestru, P. Chiroi, A. Nutu, A. Jurj, R. Lajos, I. Berindan-Neagoe, R. A. Varga,
Appl. Organomet. Chem., 2022, 36, e6540.
DOI: 10.1002/aoc.6540
4. Supramolecular architectures in novel diphenyl(aryl)tin(IV) chlorides
C. Afloarei, I. Barbul, A.-A. Someșan, C. Silvestru, R. A. Varga,
Polyhedron, 2022, 222, 115894.
DOI: 10.1016/j.poly.2022.115894
5. Diaryllead(II) species stabilized by C,O-chelating ligands
A.-A. Someșan, R. A. Varga,
New J. Chem., 2022, 46, 20074-20077.
DOI: 10.1039/d2nj03796c
6. Silver(I) and gold(I) complexes of multidentate ligands based on functionalized pyridine
D. Dumitraș, A. Pop, A. Silvestru,
Polyhedron, 2022, 220, 115801.
DOI: 10.1016/j.poly.2022.115650
7. Structure–properties of small donor–acceptor molecules for homojunction single-material organic solar cells,
N. Terenti, G.-I. Giurgi, P. Crişan, C. Anghel, A. Bogdan, A. Pop, I. Stroia, A. Terec, L. Szolga, I. Grosu, J. Roncali,
J. Mater. Chem. C, 2022,10, 5716–5726.
DOI: 10.1039/d2tc00430e
8. Group 12 metal complexes of mixed thia/aza and thia/oxa/aza macrocyclic ligands,
A. M. Hodorogea, A. Silvestru, V. Lippolis, A. Pop,
Polyhedron, 2022, 216, 115650.
DOI: 10.1016/j.poly.2022.115650
9. Stereoselective, Ruthenium-Photocatalyzed Synthesis of 1,2-Diaminotruxinic Bis-amino Acids from 4-Arylidene-5(4H)-oxazolones,
S. Sierra, M. V. Gomez, A. I. Jiménez, A. Pop, C. Silvestru, M. L. Marín, F. Boscá, G. Sastre, E. Gómez-Bengoa, E. P. Urriolabeiti,
J. Org. Chem., 2022, 87, 3529–3545.
DOI: 10.1021/acs.joc.1c03092
10. Reactivity of (Z)‑4-Aryliden-5(4H)‑thiazolones: [2+2]-Photocycloaddition, Ring-Opening Reactions, and Influence of the Lewis Acid BF3,
S. Sierra, D. Dalmau, S. Higuera, D. Cortés, O. Crespo, A. I. Jimenez, A. Pop, C. Silvestru, E. P. Urriolabeitia,
J. Org. Chem., 2021, 86, 12119.
DOI: 10.1021/acs.joc.1c01458
11. Synthesis and characterization of [4-{(CH2O)2CH}C6H4]2Hg, [4-(O=CH)C6H4]2Hg and [(E)-4-(RN=CH)C6H4]2Hg (R = 2ʹ-py, 4ʹ-py, 2ʹ-pyCH2, 4ʹ-pyCH2)
L. Kiss, A. Pop, S. Sergiu, C. I. Raț, C. Silvestru,
Appl. Organomet. Chem., 2021, e6339
DOI: 10.1002/aoc.633
12. An attempt to synthesize a terthienyl-based analog of indacenedithiophene (IDT): unexpected synthesis of a naphtho[2,3-b]thiophene derivative
C. C. Anghel, I. Stroia, A. Pop, A. Bende, I. Grosu, N. D. Hadade, J. Roncali,
RSC Adv., 2021, 11, 9894.
DOI: 10.1039/d1ra00659b
13. Effect of the mode of fixation of the thienyl rings on the electronic properties of electron acceptors based on indacenodithiophene (IDT).
N. Terenti, A. P. Crisan, S. Jungsuttiwong, N. D. Hadade, A. Pop, I. Grosu, J. Roncali,
Dyes Pigm., 2021, 187, 109116.
DOI: 10.1016/j.dyepig.2020.109116
14. Halogen-Bonded Organic Frameworks of Perfluoroiodo- and Perfluorodiiodobenzene with 2,2 ‘,7,7 ‘-Tetrapyridyl-9,9 ‘-spirobifluorene.
L. Pop, I. G. Grosu, M. Miclaus, N. D. Hadade, A. Pop, A. Bende, A. Terec, M. Barboiu, I. Grosu,
Cryst. Growth Des., 2021, 21, 2, 1045.
DOI: 10.1021/ACS.CGD.0C01383
15. New ionic [{2-(Me2NCH2)C6H4}(R)Sn{(EPPh2)2N}][(EPPh2)2N] (R = 2 (Me2NCH2)C6H4, nBu; E = O, S, Se) compounds. Solution behaviour and solid state structure
E. Denes, L. Marongiu, M. Arca,V. Lippolis, A. Silvestru
J. Organomet. Chem., 2022, 963, 122282.
DOI: 10.1016/j.jorganchem.2022.122282
16. New mercury(II) complexes of polydentate ligands
C. Salgau, A. Dobri, A. Silvestru,
Studia Chem., 2021, 66, 175-185
DOI: 10.24193/subbchem.2021.3.10
17. New hypercoordinated triaryltelluronium derivatives of organophosphorus ligands. Synthesis and structural characterization
E. Denes, M. Vlassa, C. Silvestru, A. Silvestru,
Rev. Roum. Chim., 2021, 66, 33-40.
DOI: 10.33224/rrch.2021.66.1.03
18. Structural aspects in diorganotin(IV) complexes. Ph2Sn(S2CNMe2)(NCS) case study
C. Salgau, C. Silvestru, A. Silvestru
Rev. Roum. Chim., 2021,66, 231-237
DOI: 10.33224/rrch.2021.66.3.02
20. Cu(II) and Ag(I) complexes of the pyrazole-derived diorganoselenide (pzCH(2)CH(2))(2)Se. Synthesis, solid state structure and solution behavior
R. A. Popa, V. Lippolis, A. Silvestru,
Inorg. Chim. Acta, 2021, 520, 120272DOI: 10.1016/j.ica.2021.120272
21. Silver(I) complexes based on diorganoselenium(II) ligands with amino or hydroxo functionalities
M. David, R. Mitea, A. Silvestru,
J. Mol. Struct., 2021, 1246, 131243
DOI: 10.1016/j.molstruc.2021.131243
22. Novel coordination compounds featuring 9-chloro-9-phosphaalkenylchloro-9-germafluorene ligands
N. Deak, R. Septelean, L. Buta, I.T. Moraru, I. A. Cretoiu, A. Soran, G. Nemes
Polyhedron, 2022, 221, 115866
DOI: 10.1016/j.poly.2022.115866
23. The modulation of 9-Chloro-9-Phosphaalkenylchloro-9-Germafluorene reactivity through organolithium reagents
L. Buta , R. Septelean, A. Soran , I-A. Aghion , I.-T. Moraru , G. Nemes
Polyhedron 2021, 210, 115505
DOI: 10.1016/j.poly.2021.115505
24. A mononuclear Co(II) complex: Crystal structure, thermal behavior, optical properties and biological activities
S. Dgachi, F. Rahmouni, A. Soran, M. Saoudi, G. Nemes, H. Naïli
J. Mol. Struct., 2021, 1244, 130996
DOI: 10.1016/j.molstruc.2021.130996
25. Polymorphism in the metal-organic hybrid (PhCH2NEt3)2[CoBr4]: Synthesis, crystal structures and physico-chemical characterizations
S. Dgachi, M. M.Turnbull, F. Mezzadri, A. J. Norquist, A. Soran, J. Boonmak, G. Nemes, H. Naïli
Inorg. Chim. Acta, 2021, 514, 119997
DOI: 10.1016/j.ica.2020.119997
26. Synthesis, structural and spectroscopic studies, DFT calculations, thermal characterization and Hirshfeld surface analysis of copper(II) organic-inorganic hybrid material (C12H22N2)[CuCl4],
F. Harzi, Y. Arfaoui, C. Silvestru, N. F. Bourguiba,
J. Coord. Chem., 2022, 75, 70-83.
DOI: 10.1080/00958972.2022.2039642
27. Organopnictogen(III) bis(arylthiolates) containing NCN-aryl pincer ligands: from synthesis and characterization to reactivity,
G. Duneș, A. Soran, C. Silvestru,
Dalton Trans., 2022, 51, 10406-10419.
DOI: 10.1039/d2dt01436j