XXV General Assembly and Congress of the International Union of Crystallography - IUCr 2021

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Session

MS-99: Non-covalent interactions in crystal engineering II

Time:

Saturday, 21/Aug/2021:

2:45pm - 5:10pm

Session Chair: Giuseppe Resnati
Session Chair: Petra Bombicz

Location: Club D

50 1st floor

Invited: Andrea Pizzi (Italy), Christian Jelsch (France)

Introduction

Presentations

2:45pm - 2:50pm
ID: 1833 / MS-99: 1
Introduction
Oral/poster

Introduction to session

Giuseppe Resnati, Petra Bombicz

2:50pm - 3:20pm
ID: 753 / MS-99: 2
Chemical crystallography, crystal structures
Oral/poster
MS: Non-covalent interactions in crystal engineering
Keywords: Keywords: Selenocistinic acid, Chalcogen Bond, Glutathione peroxidase

Seleninic acids as chalcogen bond donors: a molecular insight of GPx activity

Andrea Pizzi¹, Tripathi Abhishek^2,3,4, Andrea Daolio¹, Zhifang Guo³, David Turner^3,4, Glen Deacon^3,4, Harkesh Singh^2,4, Giuseppe Resnati¹

¹Politecnico di Milano, Milano, Italy; ²Indian Institute of Technology; ³Monash University; ⁴IITB-Monash Research Academy

External Resource:

3:20pm - 3:50pm
ID: 853 / MS-99: 3
Chemical crystallography, crystal structures
Oral/poster
MS: Quantum crystallographic studies on intra/inter-molecular interactions, Non-covalent interactions in crystal engineering
Keywords: intermolecular interactions ; electrostatic energy ; crystal packing

Deciphering the driving forces in crystal packings by analysis of hydrogen bonds, electrostatic energies and contact enrichment ratios.

Christian Jelsch¹, Yvon Bibila Bisseyou², Benoît Guillot¹

¹CRM2 CNRS Université de Lorraine, Vandoeuvre les Nancy, France; ²University Felix Houphouet-Boigny, Abidjan, Côte d'Ivoire

External Resource:

3:50pm - 4:10pm
ID: 296 / MS-99: 4
Bursary application
Oral/poster
MS: Graphs, tilings and crystal structures, Non-covalent interactions in crystal engineering, Crystallization mechanisms of small molecule systems
Keywords: tenoxicam, solvates, keto–enolic tautomerization

The role of S-bond in tenoxicam keto–enolic tautomerization.

Sergey G. Arkhipov^1,2, Peter S. Sherin^1,3, Alexey S. Kiryutin^1,3, Vladimir A. Lazarenko⁴, Christian Tantardini⁵

¹Novosibirsk State University, Novosibirsk, Russian Federation; ²Boreskov Institute of Catalysis SB RAS; ³International Tomography Center; ⁴National Research Center “Kurchatov Institute”; ⁵Center for Energy Science and Technology, Skoltech Skolkovo Institute of Science and Technology

Bibliography
[1] J. R. Patel , R. A. Carlton , T. E. Needham , C. O. Chichester and F. G. Vogt , Int. J. Pharm., 2012, 436 , 685 —706.

[2] R. G. Cantera , M. G. Leza and C. M. Bachiller , J. Pharm. Sci., 2002, 91 , 2240 —2251

[3] G. Bolla , P. Sanphui and A. Nangia , Cryst. Growth Des., 2013, 13 , 1988 —2003

[4] B. R. Beno , K.-S. Yeung , M. D. Bartberger , L. D. Pennington and N. A. Meanwell , J. Med. Chem., 2015, 58 , 4383 —4438

External Resource:

4:10pm - 4:30pm
ID: 278 / MS-99: 5
Bursary application
Oral/poster
MS: Crystallography using large volume presses and diamond anvil cells, Theory and practice of supramolecular synthons in crystal engineering, Non-covalent interactions in crystal engineering
Posters only: Chemical crystallography, crystal structures (if it does not fit to any specific topics), Methods, instrumentation (if it does not fit to any specific topics), General (if it does not fit to any specific topics nor areas)
Keywords: High-pressure X-ray diffraction, Membrane Diamond Anvil Cells, Halogen bonding, Mechanical Twinning, Periodic DFT calculations

Evolution of halogen bonding interactions in a co-crystal system: X-ray diffraction under pressure in lab

Vishnu Vijayakumar-Syamala¹, Maxime Deutsch¹, Emmanuel Aubert¹, Massimo Nespolo¹, Cyril Palin¹, Emmanuel Wenger¹, Arun Dhaka², Marc Fourmigue², Enrique Espinosa¹

¹Université de Lorraine, CNRS, CRM2, UMR 7036, Nancy 54000, France; ²Institut des Sciences Chimiques de Rennes (ISCR), UMR CNRS 6226, Université de Rennes 1, Campus de Beaulieu, 35042 Rennes, France

Bibliography
1)Raju, K. B.; Ranjan, S.; Vishnu, V. S.; Bhattacharya, M.; Bhattacharya, B.; Mukhopadhyay, A. K.; Reddy, C. M. Rationalizing Distinct Mechanical Properties of Three Polymorphs of a Drug Adduct by Nanoindentation and Energy Frameworks Analysis: Role of Slip Layer Topology and Weak Interactions. Crystal Growth & Design 2018, 18 (7), 3927–3937.

2)Shukla, R.; Dhaka, A.; Aubert, E.; Vijayakumar-Syamala, V.; Jeannin, O.; Fourmigué, M.; Espinosa, E. Understanding Reactivity and Assembly of Dichalcogenides: Structural, Electrostatic Potential, and Topological Analyses of 3 H -1,2-Benzodithiol-3-One and Selenium Analogs. Crystal Growth & Design 2020, 20 (12), 7704–7725. https://doi.org/10.1021/acs.cgd.0c00961.

External Resource:

4:30pm - 4:50pm
ID: 475 / MS-99: 6
Bursary application
Oral/poster
MS: Stimuli-responsive crystalline compounds, Non-covalent interactions in crystal engineering
Keywords: cadmium(II), coordination polymers, cyanopyridine, flexible crystals

Tuning mechanical responses of crystalline cadmium(II) coordination polymers through cyano functionality and halide anions

Mateja Pisačić, Marijana Đaković

Faculty of Science, University of Zagreb, Zagreb, Croatia

Bibliography
1. M. Pisačić, I. Kodrin, N. Matijaković, N. Chatterjee, C. L. Oliver, B.-M. Kukovec, M. Đaković, Reversible Temperature-Stimulated Single- Crystal-to-Single-Crystal Conformational Polymorph Transformation in Cadmium(II) Coordination Trimer with a Water Vapor Sorption/Desorption Potential. (2020) Cryst.Growth Des. 20, 401-413.
2. N. Politeo, M. Pisačić, M. Đaković, V. Sokol, B.-M. Kukovec, The first coordination compound of deprotonated 2-bromonicotinic acid: crystal structure of a dinuclear paddle-wheel copper(II) complex. (2020) Acta Cryst. E 76, 225-230.
3. N. Politeo, M. Pisačić, M. Đaković, V. Sokol, B.-M. Kukovec, The first coordination compound of 6-fluoronicotinate: the crystal structure of a one-dimensional nickel(II) coordination polymer containing the mixed ligands 6-fluoronicotinate and 4,4-bipyridine. (2020) Acta Cryst. E, 76, 500-505.
4. K. Varga, N. Lešić, B. Bogović, M. Pisačić, B. Panić, I. Biljan, I. Novak, H. Vančik, Thermally-Induced Reactions of Aromatic Crystalline Nitroso Compounds. (2019) ChemistrySelect, 4, 4709-4717.
5. M. Đaković, M. Borovina, M. Pisačić, C. B. Aakeröy, Ž. Soldin, B.-M. Kukovec, I. Kodrin, Mechanically Responsive Crystalline Coordination Polymers with Controllable Elasticity. (2018) Angew. Chem. Int. Ed. 57, 14801-14805.

External Resource:

4:50pm - 5:10pm
ID: 1157 / MS-99: 7
Chemical crystallography, crystal structures
Oral/poster
MS: Non-covalent interactions in crystal engineering
Keywords: Halogen bonding; cocrystal; polycyclic aromatic hydrocarbons

Halogen Bonding for Aromatic Hydrocarbon Assembly in the Solid State

Jogirdas Vainauskas, Tristan H. Borchers, Filip Topić, Tomislav Friščić

McGill University, Montreal, Canada

External Resource:

Conference Agenda