# The XStruct Group - Comprehensive Knowledge Base & Technical Documentation

## 1. Organization & Institutional Affiliation
- **Institution**: Ghent University (Universiteit Gent / UGent)
- **Faculty**: Faculty of Sciences (Faculteit Wetenschappen)
- **Department**: Department of Chemistry (Department of Inorganic and Physical Chemistry)
- **Research Unit**: The XStruct Research Group (Single Crystal X-ray Diffraction and Bio-Inorganic Chemistry)
- **Campus & Address**: Krijgslaan 289, Building S3 (Campus Sterre), B-9000 Gent, Belgium
- **Expertise Platform**: Member of the UGent Advanced Chemical Analysis expertise platform
- **Website**: https://xstruct.ugent.be/
- **Official UGent Portal**: https://www.ugent.be/we/chemie/en/research/inorgphys/xstruct
- **Administrative Contacts**:
  - Kathleen Degroote (Secretary): +32 9 264 44 21
  - Pierre Vanbocxstaele (Secretary): +32 9 264 44 46
  - Departmental Fax / Office: Campus Sterre S3

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## 2. Principal Investigator Profile
**Prof. dr. Kristof Van Hecke**
- **Academic Title**: Associate Professor (Hoofddocent), Group Leader & Principal Investigator
- **Department**: Department of Chemistry, Ghent University
- **Direct Telephone**: +32 9 264 48 70
- **Email**: Kristof.VanHecke@UGent.be
- **UGent Academic Bibliography**: https://biblio.ugent.be/publication?text=Kristof+Van+Hecke
- **UGent Researcher ID**: https://biblio.ugent.be/person/802000270405
- **LinkedIn Profile**: https://be.linkedin.com/in/kristof-van-hecke-1832276
- **Google Scholar**: Search "Kristof Van Hecke", Ghent University
- **Specializations**: Single crystal X-ray diffraction, crystallography, absolute configuration determination, bio-inorganic chemistry, metal-organic frameworks (MOFs), lanthanide luminescence, photoactive coordination complexes, and charge density analysis.

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## 3. Scientific Mission & Research Vision
The XStruct research group focuses on X-ray structures in general and Bio-Inorganic Chemistry in specific.

Single crystal X-ray diffraction (XRD) or crystallography represents the benchmark analytical technique for resolving the three-dimensional atomic structure, bond metrics, and stereochemistry of matter. The group applies this technique to a broad spectrum of novel synthetic and natural molecules, spanning:
- Small organic molecules, synthetic intermediates, and active pharmaceutical ingredients (APIs).
- Transition-metal and lanthanide complexes.
- Ionic liquids (ILs) and deep eutectic solvents.
- Metal-Organic Frameworks (MOFs) and Covalent Organic Frameworks (COFs).
- 2D hybrid organic-inorganic perovskites.
- Bio-inorganic systems, including modified DNA oligonucleotides and peptide assemblies.

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## 4. Key Research Pillars & Methodologies

### 4.1. Single Crystal XRD & Crystallography
- **Dual-Wavelength Measurements**: Utilizing high-brilliance microfocus Mo (molybdenum, λ = 0.71073 Å) and Cu (copper, λ = 1.54184 Å) radiation sources on an Agilent SuperNova diffractometer.
- **Cryocrystallography**: Standard data collection at 100 K under an Oxford Cryosystems nitrogen stream to minimize thermal motion, boost diffraction intensity, and prevent sample degradation.
- **Complex Structural Refinement**: Advanced disorder modeling, twinning resolution, solvent mask calculations, and non-centrosymmetric space group determinations.

### 4.2. Absolute Configuration Determination
- Definite stereochemical assignment of chiral small molecules and natural products.
- Exploiting resonant scattering / anomalous dispersion using copper radiation to determine Flack and Hooft x-parameters with high statistical certainty.

### 4.3. Bio-Inorganic Chemistry & Therapeutic Sensors
- Designing luminescent lanthanide coordination compounds (Eu3+, Tb3+, Nd3+, Yb3+) equipped with antenna ligands for dual-mode bio-imaging and temperature sensing.
- Synthesis and crystallographic evaluation of photoactive transition-metal complexes for anticancer and antitumor Photodynamic Therapy (PDT).

### 4.4. Hybrid Perovskites & Dynamic Crystals
- Investigating structural phase transitions, reversible thermochromism, and humidity-mediated switching in two-dimensional layered hybrid perovskites.
- Exploring photo-switching dynamics and single-crystal-to-single-crystal transformations in smart materials.

### 4.5. MOF Nano-Hybrids & Artificial Enzymes
- Developing metal-organic frameworks (MOFs) as biomimetic catalysts and artificial enzymes for selective protein cleavage, peptide hydrolysis, and proteomics.

### 4.6. DNA Mismatches & Crystallographic Phasing
- Structural characterization of heavy metal binding (e.g., Hg2+, Ag+) to non-canonical DNA mismatches (T-T, C-C pairs).
- Exploring metallo-base pairs for heavy-atom derivative preparation and anomalous crystallographic phasing.

### 4.7. Synchrotron Radiation Campaigns
- Frequent access to leading European synchrotron beamlines (e.g., ESRF, DESY, Diamond Light Source, SOLEIL) for microcrystals below 10 micrometers and weakly diffracting supramolecular assemblies.

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## 5. Crystallography Service & Analytical Workflow
The XStruct laboratory provides dedicated crystallographic and crystallization services for internal Ghent University researchers, external academic consortia, and industrial partners through the UGent Advanced Chemical Analysis platform.

### Workflow Steps:
1. **Initial Inquiry & Feasibility Consultation**: Researchers submit chemical schemes, molecular formulae, expected enantiomeric purity, and sample stability information to Prof. dr. Kristof Van Hecke.
2. **Sample Intake**: Single crystals or pure powdered material (typically 5–20 mg for crystallization screening) delivered to Campus Sterre, Building S3.
3. **Data Collection & Resolution**: Unit cell screening, indexation, full reciprocal space collection on the SuperNova diffractometer at 100 K, followed by structure solution (SHELXT) and refinement (SHELXL / Olex2).
4. **Deliverables**: Validated Crystallographic Information File (.cif), checkCIF validation report, high-resolution ORTEP displacement ellipsoid plots (50% probability), Mercury figures, and deposition to the Cambridge Structural Database (CCDC).

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## 6. Publications & Academic Output
The research group maintains an extensive publication record of over 515 peer-reviewed articles.
- **Live Sync Endpoint**: Ghent University Academic Bibliography JSON API: `https://biblio.ugent.be/publication?q=author%3D%22Van+Hecke%2C+Kristof%22&format=json&limit=1000`
- **Output Statistics**: Over 360 Journal Article (A1) publications, 135+ international conference proceedings, and 6+ book chapters and miscellaneous contributions.
- **Representative Journals**:
  - *Nature Communications* (e.g., Isotope selective helium adsorption at open metal sites)
  - *Journal of the American Chemical Society (JACS)*
  - *Advanced Synthesis & Catalysis* (e.g., Stereoselective gold-catalyzed cycloadditions)
  - *Journal of Materials Chemistry B* (e.g., NIR-I thermometry and pH-responsive drug delivery)
  - *Inorganic Chemistry Frontiers* (e.g., Solvent-ligand competition in bismuth MOFs)
  - *Dalton Transactions*, *Chemical Communications*, *CrystEngComm*, *Acta Crystallographica*

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## 7. Current Research Group Directory
### Academic Staff
- **Prof. dr. Kristof Van Hecke**: Group Leader & Associate Professor (Kristof.VanHecke@UGent.be)

### Postdoctoral Researchers
- **Dr. Javed Pathan**: Post-Doc Researcher (javed.pathan@ugent.be)
  - Focus: Functional macrocycles and porous molecular architectures, particularly their crystal engineering and reactivity through topochemical reactions.

### PhD Researchers
- **Paola La Magna**: PhD Researcher (paola.lamagna@ugent.be)
  - Focus: Tailored low-dimensional hybrid perovskites (co-promoter prof. W. Van Gompel, Uhasselt).
- **Stijn Germonpré**: PhD Researcher (stijn.germonpre@ugent.be)
  - Focus: Nano-hybrid materials based on metal-organic frameworks as artificial enzymes for proteomics applications (co-promoters prof. A. Kaczmarek, UGent and T. Parac-Vogt, KU Leuven).
- **Wannes De Turck**: PhD Researcher (wannes.deturck@ugent.be)
  - Focus: Engineering of photosalient crystalline materials through mechanochemical synthesis, solid-state photophysical analysis, and crystallographic structure mapping (co-promoter: dr. S. Bhandary, IISER Thiruvananthapuram, India).

### PhD Researchers (Co-Promoted)
- **Ediz Garib**: PhD Researcher (ediz.garib@uhasselt.be)
  - Focus: Hybrid layered perovskites, structural dynamics; Promotor: Prof. dr. Wouter Van Gompel (UHasselt), Co-promotor: Prof. dr. Kristof Van Hecke (UGent).
- **Ihar Mikhnavets**: PhD Researcher (ihar.mikhnavets@ugent.be)
  - Focus: Homogeneous catalysts, organometallic complexes, gold photocatalysis; Promotor: Prof. dr. Catherine Cazin (UGent), Co-promotor: Prof. dr. Kristof Van Hecke (UGent).

### Notable Alumni
- Former Postdocs: Dr. Subhrajyoti Bhandary
- Former PhD Students: Dr. Marek Beliš, Tim Verdonck, Baoyi Yu, Parviz Gohari Derakhshandeh, Dimitrije Mara, Manzoor Zaman, Ken Princen, Marina Saab, Laurens Bourda, Min Peng, Sofie Vanden Broeck, Sonali Mohanty.

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## 8. Career & Educational Opportunities
- **Postdoctoral Inquiries**: Applicants interested in Marie Skłodowska-Curie Actions (MSCA) or FWO postdoctoral fellowships are invited to contact Prof. Van Hecke with their CV and proposal ideas.
- **PhD Positions**: Regularly funded through FWO (Research Foundation - Flanders) and UGent BOF grants.
- **Master Thesis Projects & Internships**: Offered annually to Ghent University chemistry and biochemistry students, covering practical crystallography, hands-on SuperNova diffractometer operation, and synchrotron trips.

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## 9. Contact, Laboratory Location & Access
- **Address**: Ghent University, Department of Chemistry, The XStruct Group, Krijgslaan 289, Building S3, B-9000 Gent, Belgium
- **Campus**: Campus Sterre (easily accessible via tram 1 or bus from Gent-Sint-Pieters railway station)
- **Telephone (PI)**: +32 9 264 48 70
- **Email**: Kristof.VanHecke@UGent.be
- **Secretaries**: Kathleen Degroote (+32 9 264 44 21) | Pierre Vanbocxstaele (+32 9 264 44 46)
- **Web**: https://xstruct.ugent.be/