Information card for entry 7114038

Structure parameters

• Common name: (PPh4)3 (RE6Se8(CN)6) CH3CN (H2O)3
• Formula: C80 H69 N7 O3 P3 Re6 Se8
• Calculated formula: C80 H63 N7 O3 P3 Re6 Se8
• Title of publication: Jahn-Teller distortion of the open-shell 23-electron chalcogenide rhenium cluster cores in crystals of the series, {[Re~6~Q~8~]^3+^(X^-^)~6~}^3-^ (Q = S, Se; X = Cl, CN)
• Authors of publication: Baudron, Stéphane A.; Deluzet, André; Boubekeur, Kamal; Batail, Patrick
• Journal of publication: Chemical Communications
• Year of publication: 2002
• Journal issue: 18
• Pages of publication: 2124 - 2125
• a: 13.4983 ± 0.0009 Å
• b: 14.1705 ± 0.001 Å
• c: 25.9583 ± 0.0019 Å
• α: 74.976 ± 0.008°
• β: 89.776 ± 0.008°
• γ: 62.578 ± 0.008°
• Cell volume: 4217.9 ± 0.7 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0385
• Residual factor for significantly intense reflections: 0.0244
• Weighted residual factors for significantly intense reflections: 0.0504
• Weighted residual factors for all reflections included in the refinement: 0.0554
• Goodness-of-fit parameter for all reflections included in the refinement: 0.903
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No