Dataset : Control of Structures and Emission Properties of (CuI)n 2-Methyldithiane Coordination Polymers


General metadata

Identifiers :
local : FR-18008901306731-2021-09-30-02 external : doi:10.25666/DATAOSU-2021-09-30-02 , doi:10.1021/acs.inorgchem.8b02168
Description :
A structurally unique and strongly luminescent nonporous 3D coordination polymer (CP) [Cu8I8(methyldithiane)4]n, CP3, has been prepared in a quasi-anticipated manner from 2-methyl-1,3-dithiane, L1, and CuI. This CP incorporates an unprecedented Cu8I8 cluster built upon two side-fused open cubanes. The crystal structure of CP3 has been determined at 100, 150, 200, 250, 300, 350, and 400 K to study the temperature dependence of the Cu···Cu distances. Two other topological 1D and 2D CPs isomers of formula [{Cu2I2}(L1)2]n featuring dinuclear {Cu2(μ2-I)2} rhomboids were also obtained independently by control of the reaction conditions. These two CPs convert into CP3 in hot PrCN, thus indicating that this latter material is the thermodynamic product. While CP1 and CP2 are not emissive, CP3 exhibits an intense luminescence due to the incorporation of the octanuclear Cu8I8 clusters as secondary building units within the network. The photophysical properties of CP3 have been investigated and rationalized by means of DFT and TDDFT computing. Furthermore, the thermal stability of these materials has been studied by ATG and DSC analyses. The Raman spectra of CP1-3 have been recorded in the solid state in the 50–500 cm–1 region.
Disciplines :
Keywords :

Dates :
Data acquisition : from 2016 to 2018
Data provision : 22 Oct 2018
Metadata record : Creation : 30 Sep 2021

Update periodicity : no update
Language : English (eng)
Additional information :
PDF document contains supplementary information: complete detail of the DFT and TDDFT computations
Audience : Research
RightsAttribution, Share Alike


Adrien Schlachter, Lydie Viau, Daniel Fortin, Lena Knauer, Carsten Strohmann, Michael Knorr, Pierre D. Harvey (2018): Control of Structures and Emission Properties of (CuI)n 2-Methyldithiane Coordination Polymers. ACS. doi:10.25666/DATAOSU-2021-09-30-02


Spectral coverage :

Administrative metadata

Data creators : Adrien Schlachter [1], Lydie Viau [2] [3], Daniel Fortin [1], Lena Knauer [4], Carsten Strohmann [4], Michael Knorr [2] [3], Pierre D. Harvey [1]
[1] : Départment de Chimie - Université de Sherbrooke
[2] : Institut UTINAM (UMR 6213) (Université de Franche-Comté)
[3] : Observatoire des Sciences de l'Univers - Terre, Homme, Environnement, Temps, Astronomie (UAR 3245) (Université de Franche-Comté)
[4] : Technische Universität Dortmund
Publisher : American Chemical Society
Science contact : Michael Knorr website e-mail
Project and funders :
  • Elaboration des matériaux luminescents
    • Centre Québecois sur les Matériaux Fonctionnels (Another international)
    • Compute Canada and Calcul Québec (Another international)
    • Fonds de Recherche du Québec-Nature et Technologies (Another international)
    • Natural Sciences and Engineering Research Council of Canada (Another international)
Access : available

Technical metadata

Formats : application/pdf, chemical/x-cif
Data acquisition methods :
Datatype : Dataset



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