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Information card for entry 4107541
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Coordinates | 4107541.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | (BDT-TTP)2[Re6S5Cl9] |
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Chemical name | bis (2,5-bis(1,3-dithiol-2-ylidene)-1,3,4,6-tetrathiapentalenium) penta-μ~eq~3-sulfido-tri-μ~eq~3-chloro-hexachloro-octahedro- hexarhenate(III) |
Formula | C20 H8 Cl9 Re6 S21 |
Calculated formula | C20 H8 Cl8 Re6 S22 |
SMILES | [S]12[Re]345678(Cl)[S]9[Re]%10%11%12%1316([S]1[Re]6%14%15%16%17%11([S]%11[Re]%18%19%205%15([S]6[Re]79%12%16%19([S]3%18)(Cl)[Cl]%10%14)(Cl)[Cl]4[Re]28%131%17%11%20Cl)Cl)Cl.C1=CSC(=C2SC3SC(SC=3S2)=C2SC=CS2)S1.C1=CSC(=C2SC3SC(SC=3S2)=C2SC=CS2)S1 |
Title of publication | Modulating the Framework Negative Charge Density in the System [BDT-TTP.+]/[Re6S5Cl91-]/[Re6(S/Se)6Cl82-]/[Re6S7Cl73-]: Templating by Isosteric Cluster Anions of Identical Symmetry and Shape, Variations of Incommensurate Band Filling, and Electronic Structure in 2D Metals |
Authors of publication | Sandrine Perruchas; Kamal Boubekeur; Enric Canadell; Yohji Misaki; Pascale Auban-Senzier; Claude Pasquier; Patrick Batail |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 2008 |
Journal volume | 130 |
Pages of publication | 3335 - 3348 |
a | 8.7677 ± 0.0012 Å |
b | 11.3403 ± 0.0015 Å |
c | 13.3801 ± 0.0019 Å |
α | 65.288 ± 0.015° |
β | 88.908 ± 0.017° |
γ | 76.609 ± 0.016° |
Cell volume | 1171.1 ± 0.3 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 5 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0512 |
Residual factor for significantly intense reflections | 0.0421 |
Weighted residual factors for significantly intense reflections | 0.0983 |
Weighted residual factors for all reflections included in the refinement | 0.1007 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.956 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4107541.html
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