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Two complexes\u2014 and \u2014were investigated using the method with wavefunctions in different spin\u2010states. The correct spin\u2010states can be identified by comparing different refinement indicators and resulting residual electron densities. The application of this method to spin\u2010crossover complexes revealed that the spin\u2010state can be partially recovered by the refinement method even when initially assumed incorrectly. This work demonstrates the potential for x\u2010ray wavefunction refinement to be used in order to gain insight not only into the geometric but also into the electronic structure of transition metal\u00a0complexes.<\/jats:p>","DOI":"10.1002\/chem.71598","type":"journal-article","created":{"date-parts":[[2026,9,24]],"date-time":"2026-09-24T10:07:47Z","timestamp":1790244467000},"update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":0,"title":["Determination and Recovery of Spin\u2010States for a High\u2010Spin and a Spin\u2010Crossover Complex by Means of X\u2010Ray Wavefunction Refinement"],"prefix":"10.1002","author":[{"ORCID":"https:\/\/orcid.org\/0009-0009-5438-5675","authenticated-orcid":false,"given":"Johannes","family":"Bartusel","sequence":"first","affiliation":[{"name":"Institute of Inorganic Chemistry, RWTH Aachen University  Aachen Germany"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0009-0008-1483-2859","authenticated-orcid":false,"given":"Daniel","family":"Br\u00fcx","sequence":"additional","affiliation":[{"name":"Institute of Inorganic Chemistry, RWTH Aachen University  Aachen Germany"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-6393-2778","authenticated-orcid":false,"given":"Christoph","family":"Hennig","sequence":"additional","affiliation":[{"name":"Institute of Resource Ecology Helmholtz\u2010Zentrum Dresden\u2010Rossendorf Dresden Germany"},{"name":"Rossendorf Beamline European Synchrotron Radiation Facility Grenoble France"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-3631-1535","authenticated-orcid":false,"given":"Florian","family":"Kleemiss","sequence":"additional","affiliation":[{"name":"Institute of Inorganic Chemistry, RWTH Aachen University  Aachen Germany"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"311","published-online":{"date-parts":[[2026,9,24]]},"reference":[{"key":"e_1_2_8_2_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.436431"},{"key":"e_1_2_8_3_1","doi-asserted-by":"publisher","DOI":"10.3762\/bjoc.9.39"},{"key":"e_1_2_8_4_1","doi-asserted-by":"publisher","DOI":"10.1039\/JR9590002003"},{"key":"e_1_2_8_5_1","doi-asserted-by":"crossref","unstructured":"E.Kuzmann Z.Homonnay Z.Klencs\u00e1r andR.Szalay \u201c57Fe$^{57}{\\rm Fe}$M\u00f6ssbauer Spectroscopy as a Tool for Study of Spin States and Magnetic Interactions in Inorganic Chemistry \u201d26(2021):1062.","DOI":"10.3390\/molecules26041062"},{"key":"e_1_2_8_6_1","doi-asserted-by":"publisher","DOI":"10.1021\/ja044827v"},{"key":"e_1_2_8_7_1","doi-asserted-by":"publisher","DOI":"10.1007\/BF03167020"},{"key":"e_1_2_8_8_1","doi-asserted-by":"publisher","DOI":"10.1021\/jacs.8b11429"},{"key":"e_1_2_8_9_1","doi-asserted-by":"publisher","DOI":"10.1021\/ic902516r"},{"key":"e_1_2_8_10_1","doi-asserted-by":"publisher","DOI":"10.1002\/chem.202404017"},{"key":"e_1_2_8_11_1","doi-asserted-by":"publisher","DOI":"10.1002\/anie.200351834"},{"key":"e_1_2_8_12_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.ccr.2019.213148"},{"key":"e_1_2_8_13_1","doi-asserted-by":"publisher","DOI":"10.1107\/S2052252514014845"},{"key":"e_1_2_8_14_1","doi-asserted-by":"crossref","DOI":"10.1107\/97809553602060000103","volume-title":"International Tables for Crystallography","author":"Prince E.","year":"2006"},{"key":"e_1_2_8_15_1","doi-asserted-by":"publisher","DOI":"10.1107\/S0108767383000823"},{"key":"e_1_2_8_16_1","doi-asserted-by":"publisher","DOI":"10.1107\/S0567739478001886"},{"key":"e_1_2_8_17_1","doi-asserted-by":"publisher","DOI":"10.1126\/science.279.5349.356"},{"key":"e_1_2_8_18_1","doi-asserted-by":"publisher","DOI":"10.1002\/chem.201002061"},{"key":"e_1_2_8_19_1","doi-asserted-by":"publisher","DOI":"10.1063\/5.0138312"},{"key":"e_1_2_8_20_1","doi-asserted-by":"publisher","DOI":"10.1002\/cphc.201700810"},{"key":"e_1_2_8_21_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpca.6b05769"},{"key":"e_1_2_8_22_1","doi-asserted-by":"publisher","DOI":"10.1107\/S2052520620009889"},{"key":"e_1_2_8_23_1","doi-asserted-by":"publisher","DOI":"10.1039\/D5SC09643J"},{"key":"e_1_2_8_24_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.inorgchem.4c05427"},{"key":"e_1_2_8_25_1","doi-asserted-by":"crossref","unstructured":"A.Singh A.Nair A. 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