{"title":"四水-双-(硫氰酸-κ n)钴(II)-咖啡因-水(1/2/4)共晶的晶体结构。","authors":"H El Hamdani, M El Amane, C Duhayon","doi":"10.1107/S2056989017008180","DOIUrl":null,"url":null,"abstract":"<p><p>In the structure of the title compound [systematic name: tetra-aqua-bis-(thio-cyanato-κ<i>N</i>)cobalt(II)-1,3,7-trimethyl-1,2,3,6-tetra-hydro-7<i>H</i>-purine-2,6-dione-water (1/2/4)], [Co(NCS)<sub>2</sub>(H<sub>2</sub>O)<sub>4</sub>]·2C<sub>8</sub>H<sub>10</sub>N<sub>4</sub>O<sub>2</sub>·4H<sub>2</sub>O, the cobalt(II) cation lies on an inversion centre and is coordinated in a slightly distorted octa-hedral geometry by the oxygen atoms of four water mol-ecules and two N atoms of two <i>trans</i>-arranged thio-cyanate anions. In the crystal, the complex mol-ecules inter-act with the caffeine mol-ecules through O-H⋯N, O-H⋯O and C-H⋯S hydrogen bonds and π-π inter-actions [centroid-to-centroid distance = 3.4715 (5) Å], forming layers parallel to the <i>ab</i> plane, which are further connected into a three-dimensional network by O-H⋯O and O-H⋯S hydrogen bonds involving the non-coordinating water mol-ecules.</p>","PeriodicalId":7015,"journal":{"name":"Acta Crystallographica Section E Crystallographic Communications","volume":" ","pages":"980-982"},"PeriodicalIF":0.0000,"publicationDate":"2017-06-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1107/S2056989017008180","citationCount":"1","resultStr":"{\"title\":\"Crystal structure of the tetra-aqua-bis-(thio-cyanato-κ<i>N</i>)cobalt(II)-caffeine-water (1/2/4) co-crystal.\",\"authors\":\"H El Hamdani, M El Amane, C Duhayon\",\"doi\":\"10.1107/S2056989017008180\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<p><p>In the structure of the title compound [systematic name: tetra-aqua-bis-(thio-cyanato-κ<i>N</i>)cobalt(II)-1,3,7-trimethyl-1,2,3,6-tetra-hydro-7<i>H</i>-purine-2,6-dione-water (1/2/4)], [Co(NCS)<sub>2</sub>(H<sub>2</sub>O)<sub>4</sub>]·2C<sub>8</sub>H<sub>10</sub>N<sub>4</sub>O<sub>2</sub>·4H<sub>2</sub>O, the cobalt(II) cation lies on an inversion centre and is coordinated in a slightly distorted octa-hedral geometry by the oxygen atoms of four water mol-ecules and two N atoms of two <i>trans</i>-arranged thio-cyanate anions. In the crystal, the complex mol-ecules inter-act with the caffeine mol-ecules through O-H⋯N, O-H⋯O and C-H⋯S hydrogen bonds and π-π inter-actions [centroid-to-centroid distance = 3.4715 (5) Å], forming layers parallel to the <i>ab</i> plane, which are further connected into a three-dimensional network by O-H⋯O and O-H⋯S hydrogen bonds involving the non-coordinating water mol-ecules.</p>\",\"PeriodicalId\":7015,\"journal\":{\"name\":\"Acta Crystallographica Section E Crystallographic Communications\",\"volume\":\" \",\"pages\":\"980-982\"},\"PeriodicalIF\":0.0000,\"publicationDate\":\"2017-06-07\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"https://sci-hub-pdf.com/10.1107/S2056989017008180\",\"citationCount\":\"1\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Acta Crystallographica Section E Crystallographic Communications\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://doi.org/10.1107/S2056989017008180\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"2017/7/1 0:00:00\",\"PubModel\":\"eCollection\",\"JCR\":\"\",\"JCRName\":\"\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Acta Crystallographica Section E Crystallographic Communications","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.1107/S2056989017008180","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"2017/7/1 0:00:00","PubModel":"eCollection","JCR":"","JCRName":"","Score":null,"Total":0}
Crystal structure of the tetra-aqua-bis-(thio-cyanato-κN)cobalt(II)-caffeine-water (1/2/4) co-crystal.
In the structure of the title compound [systematic name: tetra-aqua-bis-(thio-cyanato-κN)cobalt(II)-1,3,7-trimethyl-1,2,3,6-tetra-hydro-7H-purine-2,6-dione-water (1/2/4)], [Co(NCS)2(H2O)4]·2C8H10N4O2·4H2O, the cobalt(II) cation lies on an inversion centre and is coordinated in a slightly distorted octa-hedral geometry by the oxygen atoms of four water mol-ecules and two N atoms of two trans-arranged thio-cyanate anions. In the crystal, the complex mol-ecules inter-act with the caffeine mol-ecules through O-H⋯N, O-H⋯O and C-H⋯S hydrogen bonds and π-π inter-actions [centroid-to-centroid distance = 3.4715 (5) Å], forming layers parallel to the ab plane, which are further connected into a three-dimensional network by O-H⋯O and O-H⋯S hydrogen bonds involving the non-coordinating water mol-ecules.
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