Bis(4-methylanilinium) and bis(4-iodo- anilinium) pentamolybdates from laboratory X-ray powder data and total energy minimization

2013
journal article
article
dc.abstract.enThe crystal structures of poly[bis­(4-methyl­anilinium) [tetra-[mu]3-oxido-hexa-[mu]2-oxido-hexaoxidopenta­molybdenum(VI)]], {(C7H10N)2[Mo5O16]}n, (I), and poly[bis­(4-iodo­anilinium) [tetra-[mu]3-oxido-hexa-[mu]2-oxido-hexaoxidopenta­molybdenum(VI)]], {(C6H7IN)2[Mo5O16]}n, (II), were determined from laboratory X-ray powder diffraction data using the direct-space parallel-tempering approach and refined by total energy minimization in the solid state. Both compounds adopt layered structures, in which layers of the inorganic {[Mo5O16]2-}n polyanion alternate with layers of the organo­ammonium cations parallel to the (100) plane. The asymmetric units contain three Mo atoms (one situated on a twofold axis, Wyckoff position 4e), eight O atoms and one organic cation. Despite the fact that the structure determinations are based on powder diffraction data, due to the total energy minimization approach applied the Mo-O bond lengths can formally be assigned to one of the three groups, reflecting different types of O-atom placement within the polyanion. The cations form relatively strong N-H...O hydrogen bonds, anchoring one end of the organic mol­ecules to both terminal and shared O atoms. The inter­actions involving the opposite end of the benzene rings are much weaker and include C-H...O and C-H...[pi] bonds in (I) and an I...O halogen bond in (II). Mutual rotation of the benzene rings in both structures leads to the formation of a C-H...H-C di­hydrogen bond, with H-atom separations of 1.95 Å in (I) and 2.12 Å in (II). Differential scanning calorimetry measurements show that the inter­actions between the inorganic and organic layers are stronger in (I) than in (II).pl
dc.affiliationWydział Chemii : Zakład Krystalochemii i Krystalofizykipl
dc.affiliationWydział Chemii : Zakład Chemii Nieorganicznejpl
dc.contributor.authorOszajca, Marcin - 126239 pl
dc.contributor.authorSmrčok, Ľubomírpl
dc.contributor.authorŁasocha, Wiesław - 130062 pl
dc.date.accessioned2014-12-20T10:53:49Z
dc.date.available2014-12-20T10:53:49Z
dc.date.issued2013pl
dc.description.number11pl
dc.description.physical1367-1372pl
dc.description.volumeC69pl
dc.identifier.doi10.1107/S010827011302845Xpl
dc.identifier.eissn1600-5759pl
dc.identifier.issn0108-2701pl
dc.identifier.urihttp://ruj.uj.edu.pl/xmlui/handle/item/2384
dc.languageengpl
dc.language.containerengpl
dc.rights.licencebez licencji
dc.subject.encrystal structurepl
dc.subject.enbis­(4-methyl­anilinium) penta­molybdatepl
dc.subject.enbis­(4-iodo­anilinium) penta­molybdatepl
dc.subject.entotal energy minimizationpl
dc.subject.enpowder diffraction studiespl
dc.subtypeArticlepl
dc.titleBis(4-methylanilinium) and bis(4-iodo- anilinium) pentamolybdates from laboratory X-ray powder data and total energy minimizationpl
dc.title.journalActa Crystallographica. Section C, Crystal Structure Communicationspl
dc.typeJournalArticlepl
dspace.entity.typePublication
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