Crystal structure of bis­[cis-(1,4,8,11-tetra­aza­cyclo­tetra­deca­ne-κ4N)bis(thio­cyanato-κN)chrom­ium(III)] dichromate monohydrate from synchrotron X-ray diffraction data

Acta Crystallographica Section E: Crystallographic Communications

Choi, J.-H.¹  Akitsu, T.²  Takase, M.²  Moon, D.³ 

[1] Department of Chemistry, Andong National University, Andong 36729, Republic of Korea;Department of Chemistry, Tokyo University of Science, 1-3 Kagurazaka, Shinjuku-ku, Tokyo 162-8601, Japan;Pohang Accelerator Laboratory, POSTECH, Pohang 37673, Republic of Korea

关键词: CRYSTAL STRUCTURE;    CYCLAM;    CHROMIUM(III) COMPLEX;    THIOCYANATE LIGAND;    CIS-V CONFORMATION;    DICHROMATE ANION;    HYDROGEN BONDING;    SYNCHROTRON RADIATION;   

DOI  :  10.1107/S2056989016020120

学科分类：数学（综合）

来源: International Union of Crystallography

【 摘 要 】

The structure of the complex salt, cis-[Cr(NCS)2(cyclam)]2[Cr2O7]·H2O (cyclam = 1,4,8,11-tetra­aza­cyclo­tetra­decane, C10H24N4), has been determined from synchrotron data. The asymmetric unit comprises of one [Cr(NCS)2(cyclam)]+ cation, one half of a Cr2O72− anion (completed by inversion symmetry) and one half of a water mol­ecule (completed by twofold rotation symmetry). The CrIII ion is coordinated by the four cyclam N atoms and by two N atoms of cis-arranged thio­cyanate anions, displaying a distorted octa­hedral coordination sphere. The Cr—N(cyclam) bond lengths are in the range 2.080 (2) to 2.097 (2) Å while the average Cr—N(NCS) bond length is 1.985 (4) Å. The macrocyclic cyclam moiety adopts the cis-V conformation. The bridging O atom of the dichromate anion is disordered around an inversion centre, leading to a bending of the Cr—O—Cr bridging angle [157.7 (3)°]; the anion has a staggered conformation. The crystal structure is stabilized by inter­molecular hydrogen bonds involving the cyclam N—H groups and water O—H groups as donor groups, and the O atoms of the Cr2O72− anion and water mol­ecules as acceptor groups, giving rise to a three-dimensional network.

【 授权许可】

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