Information card for entry 4107545

Structure parameters

• Common name: (BDT-TTP)7(Re6Se6Cl8)0.35(Re6S7Cl7)0.65(CH2Cl2)
• Chemical name: heptakis (2,5-bis(1,3-dithiol-2-ylidene)-1,3,4,6-tetrathiapentalenium) hemi (hexa-μ~eq~3-selenido-di-μ~eq~3-chloro-hexachloro-octahedro- hexarhenate(III)) hemi (hepta-μ~eq~3-sulfido-mono-μ~eq~3-chloro- hexachloro-octahedro-hexarhenate(III)) dichloromethane solvate
• Formula: C71 H30 Cl14 Re6 S56 Se2
• Calculated formula: C71 H30 Cl13.68 Re6 S56 Se2.298
• 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: 11.565 ± 0.0012 Å
• b: 13.4175 ± 0.0015 Å
• c: 22.334 ± 0.002 Å
• α: 74.967 ± 0.012°
• β: 80.415 ± 0.012°
• γ: 81.408 ± 0.013°
• Cell volume: 3279.7 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.089
• Residual factor for significantly intense reflections: 0.0445
• Weighted residual factors for significantly intense reflections: 0.1174
• Weighted residual factors for all reflections included in the refinement: 0.1275
• Goodness-of-fit parameter for all reflections included in the refinement: 0.893
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No