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Black, SN and Seton, L (2024) Curating Morphological Data: From the Compendium of P. von Groth to the Cambridge Structural Database. Crystal Growth and Design, 24 (12). pp. 5051-5060. ISSN 1528-7483
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Curating Morphological Data From the Compendium of P. von Groth to the Cambridge Structural Database.pdf - Published Version Available under License Creative Commons Attribution. Download (5MB) | Preview |
Abstract
Crystal morphology is a significant property in manufactured materials. Related to crystal structure and influenced by environment, manipulating crystal morphology is important for tailoring of product properties to performance and quality control standards. There is a shortage of high-quality morphological data for organic crystals. A largely untapped wealth of such data for over 2000 organic crystals is available in P. von Groth’s Chemische Kristallographie, a multivolume reference work, published in the early 20th century. The data are available online, but comparisons with more recent morphological and structural data are not straightforward. Here, the opportunity for a standardized, systematic approach linking Groth’s morphology data to crystal structures in the Cambridge Structural Database (CSD) is presented. A method is proposed based on matching unit cells to store morphological data in a standard format─the “morphology.cif”. This method is illustrated with four examples: benzophenone, glycine, urea, and α-lactose monohydrate, highlighting the particular challenges associated with polar morphologies. The steps necessary to implement such an approach systematically and hence to make maximum use of Groth’s work are discussed.
| Item Type: | Article |
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| Uncontrolled Keywords: | 0302 Inorganic Chemistry; 0306 Physical Chemistry (incl. Structural); 0912 Materials Engineering; Inorganic & Nuclear Chemistry |
| Subjects: | Q Science > QD Chemistry Q Science > QH Natural history > QH301 Biology |
| Divisions: | Pharmacy & Biomolecular Sciences |
| Publisher: | American Chemical Society (ACS) |
| SWORD Depositor: | A Symplectic |
| Date Deposited: | 17 Sep 2024 13:28 |
| Last Modified: | 17 Sep 2024 13:30 |
| DOI or ID number: | 10.1021/acs.cgd.4c00269 |
| URI: | https://researchonline.ljmu.ac.uk/id/eprint/24159 |
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