Information card for entry 4107546

Structure parameters

• Common name: (BDT-TTP)8[Re6S7Cl7].4(CH2Cl2)
• Chemical name: octakis (2,5-bis(1,3-dithiol-2-ylidene)-1,3,4,6-tetrathiapentalenium) hepta-μ~eq~3-sulfido-mono-μ~eq~3-chloro-hexachloro-octahedro- hexarhenate(III) tetrakis dichloromethane solvate
• Formula: C84 H40 Cl15 Re6 S71
• Calculated formula: C84 H40 Cl14 Re6 S72
• SMILES: C(Cl)Cl.C1=CSC(S1)=C1SC2SC(SC=2S1)=C1SC=CS1.C1=CSC(=C2SC3=C(S2)SC(=C2SC=CS2)S3)S1.C1=CSC(=C2SC3=C(S2)SC(=C2SC=CS2)S3)S1.C1=CSC(=C2SC3SC(SC=3S2)=C2SC=CS2)S1.Cl[Re]1234567[S]8[Re]9%10%11%12%134([S]4[Re]%14%15%16%17%18%11([S]%11[Re]%19%20%215%16([S]1[Re]68%12%17%20([S]9%14)([S]%15%19)Cl)([S]2[Re]7%134%18%11%21([S]3%10)Cl)Cl)Cl)Cl.ClCCl.C(Cl)Cl.C(Cl)Cl.C1=CSC(=C2SC3SC(SC=3S2)=C2SC=CS2)S1.C1=CSC(=C2SC3=C(S2)SC(=C2SC=CS2)S3)S1.C1=CSC(=C2SC3=C(S2)SC(=C2SC=CS2)S3)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: 12.6684 ± 0.0011 Å
• b: 13.9149 ± 0.0013 Å
• c: 21.533 ± 0.002 Å
• α: 73.653 ± 0.011°
• β: 81.648 ± 0.011°
• γ: 78.566 ± 0.01°
• Cell volume: 3553.9 ± 0.6 ų
• 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: 0.0708
• Residual factor for significantly intense reflections: 0.0484
• Weighted residual factors for significantly intense reflections: 0.1449
• Weighted residual factors for all reflections included in the refinement: 0.1521
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No