Information card for entry 7028671

Structure parameters

• Formula: C90.5 H99.75 B2 Cu4 F12 N15.25 P6 S6 W2
• Calculated formula: C88 H96 B2 Cu4 F12 N14 P6 S6 W2
• Title of publication: Six [Tp*WS3Cu2]-based clusters derived from [Et4N][Tp*WS3], Cu(i) salts and phosphine ligands: syntheses, structures and enhanced third-order NLO properties.
• Authors of publication: Zhou, Li-Kuan; Liu, Quan; Zhao, Xin; Hu, Fei-Long; Liu, Shu-Chen; Ren, Zhi-Gang; Sun, Zhen-Rong; Lang, Jian-Ping
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 12
• Pages of publication: 4734 - 4744
• a: 12.9136 ± 0.0007 Å
• b: 13.6447 ± 0.0008 Å
• c: 14.9557 ± 0.0009 Å
• α: 83.53 ± 0.002°
• β: 86.989 ± 0.002°
• γ: 81.579 ± 0.002°
• Cell volume: 2588.5 ± 0.3 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 9
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0307
• Residual factor for significantly intense reflections: 0.0256
• Weighted residual factors for significantly intense reflections: 0.0578
• Weighted residual factors for all reflections included in the refinement: 0.0594
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No