X-Ray diffraction



The X- ray diffraction laboratory offers single crystal structure and powder diffraction analyses and an advice on general problems dealing with crystallography. Four X-ray automatic diffractometers are available: three single crystal diffratometers with low temperature devices (Agilent Gemini, Bruker Nonius and Bruker Kappa Apex II), and one powder diffractometer (Panalytical MPD Pro). For single crystal analyses, the X-ray diffraction staffs take care of the manipulation of air.

Four X-ray automatic diffractometers are available: three single crystal diffratometers with low temperature devices (Agilent Gemini, Bruker Nonius and Bruker Kappa Apex II), and one powder diffractometer (Panalytical MPD Pro).

For single crystal analyses, the X-ray diffraction staffs take care of the manipulation of air sensitive crystals, recording of diffracted intensities, data reduction, solution and refinement of the structures, graphical representation and edition of the crystallographic part of the manuscripts.

The powder diffractometer is a multi-purpose X-ray diffraction system, allowing standard reflection measurements, at variable temperature (- 90 to + 450 °C), on non air-sensitive samples (with an average volume of 100 mm3), and room temperature transmission measurements on air-sensitive samples in capillary tubes. The powder diffraction analyses lead to phase identification, cell search and refinement, Rietveld structure refinement, variable temperature studies and quantitative analysis.

Service members



Powder diffractometers

Three powder diffractometers are part of the structural analysis service using X-ray diffraction (a Panalytical MPDPro, a Miniflex600 from Rigaku and a SmartLab 3kW Multipurpose by Rigaku).

SmartLab 3kW Multipurpose Powder Diffractometer by Rigaku

Diffractomètre poudresTheta/theta diffractometer equipped with a fast linear detector D/Tex Ultra250: OD and 1D detector “High Energy” version.


  • capillary transmission,
  • reflection with a 6-position sample changer,
  • variable temperature chamber coupled with a DSC (from ambient to +350°C),
  • research on thin layers by shaving

Tabletop powder diffractometer, Rigaku's Miniflex600

Diffractomètre poudres Miniflex 600

Theta /2 theta geometry is included on this benchtop powder diffractometer, which was installed in October 2020.

It has a Cu anode, a rapid 1D detector with energy selection, a 6-position sample changer, and a dome-type sample holder for air-sensitive powders.

Panalytical MPDPro Powder Diffractometer

Diffractomètre poudres

Multi-configuration theta/theta diffractometer (transmission, reflection, variable temperature) with a fast linear detector.

Single crystal diffractometers

The X-ray diffraction structural analysis service includes three single crystal diffractometers equipped with low temperature liquid nitrogen and helium devices (a Gemini, a Synergy from Rigaku Oxford Diffraction, and a Kappa Apex II from Bruker AXS).

Single Crystal Diffractometer XtaLAB Synergy-S by Rigaku

Diffractomètre monocristal

This diffractometer, which was installed in the lab in September 2021, consists of two micro-focus X-ray sources (Mo and Cu radiation), a Hypix6000 hybrid pixel Si detector, and an Oxford Cryosystems 800 liquid nitrogen cryogenic system that allows the crystal temperature to be varied from 90 K to 400 K.
It combines the advantages of micro-sources (high diffracted intensity) with the outstanding signal/noise ratio of a pixel matrix detector with semi-conductors, allowing direct photon detection and counting by X-rays.
The choice of anode enables for adaptation to the materials under investigation.

Gemini diffractometer by Rigaku


Diffractomètre monocristal

Four-circle diffractometer (Kappa geometry) with two-dimensional CCD (EOS) type detector, Cu and Mo double anode. Low-temperature liquid nitrogen equipment: Cryojet (Oxford Instruments) capable of reaching 90 K. Low-temperature helium equipment: Helijet (Oxford Instruments) allowing to go down to 15K.

Bruker Kappa APEX II Diffractometer


Diffractomètre monocristal

Four-circle diffractometer (Kappa geometry) with two-dimensional CCD-type detector (APEX II).

Low-temperature liquid nitrogen equipment: Cryostream (Oxford Cryosystems) to reach 90 K.



Reach us:

Carine Duhayon: carine.duhayon@lcc-toulouse.fr

Sonia Mallet-Ladeira: ladeira@chimie.ups-tlse.fr

Laure Vendier: laure.vendier@lcc-toulouse.fr

Phone: +33 5 61 33 31 18

Fax: +33 5 61 55 30 03


Click here for more information


Costes, J. – P., Duhayon, C., Vendier, L., & Wernsdorfer, W. (2022). Structural determinations and magnetic properties of a “chiral at metal” complex and its resulting [Cu–Ln]2 compounds. Dalton Trans.51(7), 2805–2814.

El Kadiri, M., Chihab, A., Taakili, R., Duhayon, C., Valyaev, D. A., & Canac, Y. (2022). Diverse C-coordination modes of NHC-tricyclohexylphosphonium ylide ligands in palladium(II) complexes. Organometallics41(4), 456–466.

Li, Y., Nguyen, M., Vendier, L., Robert, A., Liu, Y., & Meunier, B. (2022). X-Ray diffraction structure of Cu(II) and Zn(II) complexes of 8-aminoquinoline derivatives (TDMQ), related to the activity of these chelators as potential drugs against Alzheimer’s disease. J. Mol. Struct.1251, 132078/1–6.

Pallova, L., Abella, L., Jean, M., Vanthuyne, N., Barthes, C., Vendier, L., Autschbach, J., Crassous, J., Bastin, S., & Cesar, V. (2022). Helical chiral N-heterocyclic carbene ligands in enantioselective gold catalysis. Chem. – Eur. J.28(17), e202200166/1–5.



Ayyappan, R., Coppel, Y., Vendier, L., Ghosh, S., Sabo-Etienne, S., & Bontemps, S. (2021). Synthesis and reactivity of phosphine borohydride compounds. Chem. Commun.57(3), 375–378.

Ayyappan, R., Saha, K., Grellier, M., Clot, E., Vendier, L., Ghosh, S., Sabo-Etienne, S., & Bontemps, S. (2021). Impact of the alkali metal on the structural and dynamic properties of the anionic pentahydride ruthenium complexes [M(THF)x][RuH5(PCy3)2] (M = Li, Na, K). Organometallics40(17), 3024–3032.

Barba-Barba, R. M., Chammam, M., Ramos-Ortiz, G., Listunov, D., Velusamy, J., Rodriguez, M., Carriles, R., Silva, C. G., Duhayon, C., Kauffmann, B., Maraval, V., & Chauvin, R. (2021). Linear and nonlinear optical properties of a quadrupolar carbo-benzene and its benzenic parent: The carbo-merization effect. Dyes Pigm.188, 109133/1–12.

Benaissa, I., Gajda, K., Vendier, L., Lugan, N., Kajetanowicz, A., Grela, K., Michelet, V., Cesar, V., & Bastin, S. (2021). An anionic, chelating C(sp3)/NHC ligand from the combination of an N-heterobicyclic carbene and barbituric heterocycle. Organometallics40(18), 3223–3234.

Berthonnaud, L., Esmieu, C., Mallet-Ladeira, S., & Hureau, C. (2021). Solid-state and solution characterizations of [(TMPA)Cu(II)(SO3)] and [(TMPA)Cu(II)(S2O3)] complexes: Application to sulfite and thiosulfate fast detection. J. Inorg. Biochem.225, 111601/1–9.

Buhaibeh, R., Duhayon, C., Valyaev, D. A., Sortais, J. – B., & Canac, Y. (2021). Cationic PCP and PCN NHC core pincer-type Mn(I) complexes: From synthesis to catalysis. Organometallics40(2), 231–241.



Laboratoire de chimie de coordination du CNRS

205 route de Narbonne, BP 44099
31077 Toulouse cedex 4

+ 33 5 61 33 31 00