X-ray diffraction

The X-ray Diffraction Unit collects all the techniques that are based on X-ray diffraction on crystalline solids. It supports the characterization of chemical compounds that are available in crystalline state. There are two main techniques available: powder X-ray diffraction (PXRD) and single crystal X-ray diffraction (SCXRD). The PXRD technique is basically used as a primary screening method and offers a fingerprint of each different crystalline form analyzed. This method provides a basic service to all ICIQ users with a system that allows easy sample preparation and short measurement time for a large number of samples. The SCXRD technique offers a three-dimensional atomic-scale structure of a selected crystalline compound. This method is highly specialized with a combined system from high performance components. The aim in this case is to give direct support to research groups by solving problems at all levels of difficulty. This support includes crystallization of problematic samples, preparation of poor quality crystals, and refinement of worrying data sets.

Facility

Images

Powder X-ray diffraction system

D8 Advance Series 2Theta/Theta powder diffraction system using CuKa-radiation in transmission geometry. The system is equipped with a VÅNTEC-1 single photon counting PSD, a Germanium monochromator, a ninety positions auto changer sample stage, fixed divergence slits and a radial soller. Programs available: Data collection with DIFFRAC plus XRD Commander V.2.4.1 and evaluation with EVA V.12.0. and TOPAS V.6

DUO Bruker Single Crystal

Bruker diffractometer Apex DUO equipped with a Kappa 4-axis goniometer, an APPEX 2 4K CCD area detector, a Microfocus Source E025 IuS using Mo Ka radiation, a Microfocus Source E025 IuS using Cu Ka radiation, Quazar MX multilayer Optics as monochromator and an Oxford Cryosystems low temperature device Cryostream 700 plus (T = 90-500 K). Programs available: – Data collection with APEX II version v2013.4-1.[1]– Data reduction with Bruker SAINT version V8.37A.[2] – Absorption correction with SADABS v2016-2[3] and TWINABS v2012/1[4]. – Powder X-ray Diffraction and variable temperature Powder X-ray Diffraction measurements with the utility in Pilot: XRD2Eval (Bruker AXS). -Software for data treatement: – SHELXT; V2014/4[7] – SIR2014 v17.10[8] – SHELXle[9] – SHELXL-2018/3[10] – Crystals[11] – Wingx Version 2014.1[12] – Platon[13] – MoProGui v18.05[14] [1] Bruker-AXS, v2013.4-1 ed., Madison, Wisconsin, USA, 2013. [2] Bruker-AXS, v8.37A ed., Madison, Wisconsin, USA, 2013. [3] L. Krause, R. Herbst-Irmer, G. M. Sheldrick, D. Stalke, J. Appl. Cryst. 2015, 48, 3-10. [4] G. M. Sheldrick, 2012. [7] G. M. Sheldrick, Acta Crystallographica a-Foundation and Advances 2015, 71, 3-8. [8] M. C. Burla, R. Caliandro, B. Carrozzini, G. L. Cascarano, C. Cuocci, C. Giacovazzo, M. Mallamo, A. Mazzone, G. Polidori, J. Appl. Cryst. 2015, 48, 306-309. [9] C. B. Hubschle, G. M. Sheldrick, B. Dittrich, J. Appl. Cryst. 2011, 44, 1281-1284. [10] G. M. Sheldrick, Acta Crystallographica Section C-Structural Chemistry 2015, 71, 3-8. [11] A. L. Thompson, D. J. Watkin, J. Appl. Cryst. 2011, 44, 1017-1022. [12] L. Farrugia, J. Appl. Cryst. 2012, 45, 849-854. [13] A. Spek, Acta Crystallographica Section D 2009, 65, 148-155; A. L. Spek, Acta Crystallographica Section C-Structural Chemistry 2015, 71, 9-18. [14] C. Jelsch, B. Guillot, A. Lagoutte, C. Lecomte, J. Appl. Cryst. 2005, 38, 38-54.

IR LASER

This IR LASER system allows the “in situ” crystallisation of the samples under inert conditions.

Empyrean Power Diffractometer

The versatile Malvern Panalytical Empyrean Diffractometer is a state of the art equipment that allows a variety of techniques. The semiautomatic adjustment permits an easy configuration change in order to measure PXRD samples in transmission (Cu Ka1 and Cu Ka) and reflection. With this system it is possible to analyze layers, GIXRD and reflectometry. SAXS is also available. Finally, the system is equipped with an Anton Paar CHC+ humidity and temperature control chamber for analysing samples under controlled conditions

Rotating Anode Rigaku Single Crystal

Rigaku diffractometer equipped with a Pilatus 200K area detector, a Rigaku MicroMax-007HF microfocus rotating anode with MoKa radiation, Confocal Max Flux optics and an Oxford Cryosystems low temperature device Cryostream 700 plus (T = 90-500 K). Programs available: – CrystalClear-SM Expert 2.1 b29[5] – CrysAlisPro 1.171.39.46[6] [5] Rigaku, 2013. [6] R. O. Diffraction, 2017.

Institutional Contacts / Head of Facilities

GC

Gisela Colet
Institut Català d'Investigació Química (ICIQ)

Provisional Contacts

Dr. Jordi Benet | Manager |  jbenet@iciq.cat  | 977 920 200 (ext. 303)

Technicien

Dr. Marta Martínez |  mmartinez@iciq.es  | 977 920 200 (ext. 311)

Manager

Dr. Jordi Benet |  jbenet@iciq.cat  | 977 920 200 (ext. 303)

Dr. Gisela Colet | Facilities Coordinator |  gcolet@iciq.cat  | Phone: +34 977 920 238

CERCA Institutes

Tarragona, Spain

2004

Institut Català d'Investigació Química (ICIQ)

Owners

Centres CERCA List

Address

https://iciq.org/research-unit/x-ray-diffraction-unit/

Equipments & Services Offered

D8 Advance Series 2Theta / Theta powder X-ray diffraction system using CuKa radiation in transmission geometry. The system is equipped with a VÅNTEC-1 single photon count PSD, a germanium monochromator, a ninety-position automatic shift sampling stage, fixed divergence slots, and a radial sill. Available programs: Data collection with DIFFRAC plus XRD Commander V.2.4.1 and evaluation with EVA V.12.0. and TOPAS V.6. Rigaku Single Crystal rotating anode: Rigaku diffractometer equipped with a Pilatus 200K area detector, a Rigaku MicroMax-007HF rotary microfocus anode with MoK a radiation, Confocal Max Flux optics and a low temperature Oxford Cryosystems Cryostream 700 plus device (T = 90-500 K). Available Programs: – CrystalClear-SM Expert 2.1 b29 – CrysAlisPro 1.171.39.46, Bruker Single Crystal DUO: Bruker Apex DUO diffractometer equipped with a 4-axis Kappa goniometer, an APPEX 2 4K CCD area detector, an E025 IuS microfocus source with Mo K a radiation, an E025 IuS microfocus source with Cu K radiation a, Quazar MX Multilayer Optics as a monochromator and a low temperature Oxford Cryosystems Cryostream 700 plus device (T = 90-500 K). Available programs: – Data collection with APEX II version v2013.4-1. Data reduction with Bruker SAINT version V8.37A. – Correction of absorption with SADABS v2016-2 and TWINABS v2012 / 1. – Measurements of X-ray diffraction in powder and variable temperature with the utility in Pilot: XRD 2 Eval (Bruker AXS). General programs available / used for the processing of structures, solution and improvement: – SHELXT; V2014 / 4 – SIR2014 v17.10 – SHELXle – SHELXL-2018/3 – Crystals – Wingx Version 2014.1 – Plato – MoPro.05i v1

SINGLE CRYSTAL ELECTRON DIFFRACTION Structure of nanocrystals – Indexing – Measurements from 100 k to 1000K X-RAY SINGLE CRYSTAL DIFFRACTION Absolute Configuration – Crystallization of compounds – Inert Conditions – 100K to 500K – Cu and Mo radiation POWDER DIFFRACTION Humidity/Temperature Ramp Rate – SAXS -GIXRD – Kα1

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GINYS-ICIQ-002

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Open

https://iciq.org/wp-content/uploads/2025/08/RSA-01-2025_ENG.pdf

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