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Only a reasonable molecular geometry is required, needing knowledge of neither unit-cell parameters nor space group. The structures are solved from scratch by a global fit to the powder data using the new program <jats:italic>FIDEL-GO<\/jats:italic> (`FIt with DEviating Lattice parameters - Global Optimization'). <jats:italic>FIDEL-GO<\/jats:italic> uses a similarity measure based on cross-correlation functions, which allows the comparison of simulated and experimental powder data even if the unit-cell parameters deviate strongly. The optimization starts from large sets of random structures in various space groups. The unit-cell parameters, molecular position and orientation, and selected internal degrees of freedom are fitted simultaneously to the powder pattern. The optimization proceeds in an elaborate multi-step procedure with built-in clustering of duplicate structures and iterative adaptation of parameter ranges. 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Examples are presented for structure determination from unindexed powder data of the previously unknown structures of the nanocrystalline phases of 4,11-difluoro-, 2,9-dichloro- and 2,9-dichloro-6,13-dihydro-quinacridone, which were solved from powder patterns with 14\u201320 peaks only, and of the coordination polymer dichloro-bis(pyridine-<jats:italic>N<\/jats:italic>)copper(II).<\/jats:p>","DOI":"10.1107\/s2052520622001500","type":"journal-article","created":{"date-parts":[[2022,3,17]],"date-time":"2022-03-17T19:17:59Z","timestamp":1647544679000},"page":"195-213","update-policy":"https:\/\/doi.org\/10.1107\/cm_01","source":"Crossref","is-referenced-by-count":15,"title":["Structure determination from unindexed powder data from scratch by a global optimization approach using pattern comparison based on cross-correlation functions"],"prefix":"10.1107","volume":"78","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-5655-8092","authenticated-orcid":true,"given":"Stefan","family":"Habermehl","sequence":"first","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Carina","family":"Schlesinger","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Martin U.","family":"Schmidt","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"329","published-online":{"date-parts":[[2022,3,16]]},"reference":[{"key":"ra5106_bb1","doi-asserted-by":"crossref","first-page":"174","DOI":"10.1002\/jcc.21600","volume":"32","author":"Allouche","year":"2011","journal-title":"J. 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