Information card for entry 4338923

Structure parameters

• Formula: H34 O18 Re6 S8
• Calculated formula: O18 Re6 S8
• SMILES: [Re]1234567([OH2])[Re]89%10%11%12%13([OH2])[Re]%14%15%16%171([OH2])([Re]1%18%19%203(O)([Re]3%2128([OH2])([Re]9%141(O)([S]%183)([S]%12%15)([S]%17%20)[S]%13%21)([S]5%11)[S]7%19)[S]6%16)[S]4%10.O.O.O.O.O.O.O.O.O.O.O.O
• Title of publication: A family of octahedral rhenium cluster complexes [Re6Q8(H2O)n(OH)6-n]n-4 (Q=S, Se; n=0-6): structural and pH-dependent spectroscopic studies.
• Authors of publication: Brylev, Konstantin A.; Mironov, Yuri V.; Yarovoi, Spartak S.; Naumov, Nikolai G.; Fedorov, Vladimir E.; Kim, Sung-Jin; Kitamura, Noboru; Kuwahara, Yusuke; Yamada, Konatsu; Ishizaka, Shoji; Sasaki, Yoichi
• Journal of publication: Inorganic chemistry
• Year of publication: 2007
• Journal volume: 46
• Journal issue: 18
• Pages of publication: 7414 - 7422
• a: 14.9959 ± 0.0013 Å
• b: 14.9959 ± 0.0013 Å
• c: 10.9403 ± 0.0019 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 2130.6 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 166
• Hermann-Mauguin space group symbol: R -3 m :H
• Hall space group symbol: -R 3 2"
• Residual factor for all reflections: 0.0236
• Residual factor for significantly intense reflections: 0.0204
• Weighted residual factors for significantly intense reflections: 0.0547
• Weighted residual factors for all reflections included in the refinement: 0.0554
• Goodness-of-fit parameter for all reflections included in the refinement: 1.285
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No