{"title":"以萘啶酸和(R,R)-二氨基环己烷为配体的八面体锌配合物的空间群选择：正确处理立体化学","authors":"Martin Lutz, Tom W. Müller","doi":"10.3390/cryst14060498","DOIUrl":null,"url":null,"abstract":"With this report, the space group of [Zn(Nal)(DACH)2]Cl is corrected (Nal: nalidixic acid mono-anion; DACH: diaminocyclohexane) from its wrong description in the literature. In the correct, non-centrosymmetric space group P1, the crystal structure is well ordered and the stereochemistry is correct. Crystallographic tools to recognize the correct symmetry are described. This work encourages experienced and inexperienced scientists to remain critical about the output of automatic, black-box crystallographic software.","PeriodicalId":505131,"journal":{"name":"Crystals","volume":"7 11","pages":""},"PeriodicalIF":0.0000,"publicationDate":"2024-05-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Space Group Choice for an Octahedral Zn Complex with Nalidixic Acid and (R,R)-Diaminocyclohexane as Ligands: Get the Stereochemistry Right\",\"authors\":\"Martin Lutz, Tom W. Müller\",\"doi\":\"10.3390/cryst14060498\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"With this report, the space group of [Zn(Nal)(DACH)2]Cl is corrected (Nal: nalidixic acid mono-anion; DACH: diaminocyclohexane) from its wrong description in the literature. In the correct, non-centrosymmetric space group P1, the crystal structure is well ordered and the stereochemistry is correct. Crystallographic tools to recognize the correct symmetry are described. This work encourages experienced and inexperienced scientists to remain critical about the output of automatic, black-box crystallographic software.\",\"PeriodicalId\":505131,\"journal\":{\"name\":\"Crystals\",\"volume\":\"7 11\",\"pages\":\"\"},\"PeriodicalIF\":0.0000,\"publicationDate\":\"2024-05-24\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Crystals\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://doi.org/10.3390/cryst14060498\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"\",\"JCRName\":\"\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Crystals","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.3390/cryst14060498","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
Space Group Choice for an Octahedral Zn Complex with Nalidixic Acid and (R,R)-Diaminocyclohexane as Ligands: Get the Stereochemistry Right
With this report, the space group of [Zn(Nal)(DACH)2]Cl is corrected (Nal: nalidixic acid mono-anion; DACH: diaminocyclohexane) from its wrong description in the literature. In the correct, non-centrosymmetric space group P1, the crystal structure is well ordered and the stereochemistry is correct. Crystallographic tools to recognize the correct symmetry are described. This work encourages experienced and inexperienced scientists to remain critical about the output of automatic, black-box crystallographic software.
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