Information card for entry 2013653

Structure parameters

• Chemical name: Bis(tetraphenylphosphonium) (μ-tetrathiotungstenio-κ^4^S,S':S'':S''')bis[(cyano-κC)cuprate](2-) acetonitrile solvate monohydrate
• Formula: C52 H45 Cu2 N3 O P2 S4 W
• Calculated formula: C52 H45 Cu2 N3 O P2 S4 W
• SMILES: [W]1234([Cu](S1)(S2)C#N)[Cu](S3)(S4)C#N.[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.O.N#CC
• Title of publication: Bis(tetraphenylphosphonium) (μ-tetrathiotungstenio-κ^4^<i>S</i>,<i>S</i>':<i>S</i>'':<i>S</i>''')bis[(cyano-κ<i>C</i>)cuprate](2‒) acetonitrile solvate monohydrate
• Authors of publication: Qiao, Shan-Bao; Jiao, Chang-Mei; Xu, Qing-Feng; Zhang, Yong; Li, Bao-Long; Lang, Jian-Ping
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 11
• Pages of publication: m465 - m466
• a: 10.6193 ± 0.0002 Å
• b: 12.7441 ± 0.001 Å
• c: 20.7526 ± 0.0003 Å
• α: 72.922 ± 0.009°
• β: 76.449 ± 0.009°
• γ: 77.159 ± 0.01°
• Cell volume: 2574.1 ± 0.3 ų
• Cell temperature: 193.15 K
• Ambient diffraction temperature: 193.15 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0465
• Residual factor for significantly intense reflections: 0.0388
• Weighted residual factors for significantly intense reflections: 0.0854
• Weighted residual factors for all reflections included in the refinement: 0.089
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes