Information card for entry 7021486

Structure parameters

• Formula: C62 H91 B4 Cu12 Mo4 N25 S16
• Calculated formula: C62 H88 B4 Cu12 Mo4 N25 S16
• Title of publication: Assembly of new Mo/Cu/S clusters from [Et4N][Tp*MoS(S4)] and Cu(i) salts: syntheses, structures and third-order nonlinear optical properties.
• Authors of publication: Zhang, Zhi-Yuan; Gong, Wei-Jie; Wang, Fan; Chen, Min-Min; Zhou, Li-Kuan; Ren, Zhi-Gang; Sun, Zhen-Rong; Lang, Jian-Ping
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 26
• Pages of publication: 9495 - 9504
• a: 26.175 ± 0.012 Å
• b: 26.175 ± 0.012 Å
• c: 32.823 ± 0.011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 22488 ± 16 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 7
• Space group number: 142
• Hermann-Mauguin space group symbol: I 41/a c d :2
• Hall space group symbol: -I 4bd 2c
• Residual factor for all reflections: 0.0715
• Residual factor for significantly intense reflections: 0.0688
• Weighted residual factors for significantly intense reflections: 0.2584
• Weighted residual factors for all reflections included in the refinement: 0.2614
• Goodness-of-fit parameter for all reflections included in the refinement: 1.444
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No