Information card for entry 7039699

Structure parameters

• Formula: C30 H30 Br4 Cu10 N12 S6
• Calculated formula: C30 H30 Br4 Cu10 N12 S6
• Title of publication: Three novel Cu6S6 cluster-based coordination compounds: synthesis, framework modulation and the sensing of small molecules and Fe(3+) ions.
• Authors of publication: Song, Jiang-Feng; Li, Si-Zhe; Zhou, Rui-Sha; Shao, Jia; Qiu, Xiao-Min; Jia, Ying-Ying; Wang, Jun; Zhang, Xiao
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 29
• Pages of publication: 11883 - 11891
• a: 8.5779 ± 0.0003 Å
• b: 17.6149 ± 0.0007 Å
• c: 15.0573 ± 0.0006 Å
• α: 90°
• β: 96.829 ± 0.003°
• γ: 90°
• Cell volume: 2259 ± 0.15 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 12
• Hermann-Mauguin space group symbol: I 1 2/m 1
• Hall space group symbol: -I 2y
• Residual factor for all reflections: 0.0496
• Residual factor for significantly intense reflections: 0.0351
• Weighted residual factors for significantly intense reflections: 0.0695
• Weighted residual factors for all reflections included in the refinement: 0.0765
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No