Information card for entry 2212035

Structure parameters

• Chemical name: catena-Poly[[μ-bis(diphenylphosphino)amine- κ^2^P:P']bis[acetonitrilecopper(I)]]-μ-(1,2-dicyanoethylene-1,2-dithiolato)- [(1,2-dicyanoethylene-1,2-dithiolato)molybdenate(IV)]-μ-1,2-dicyanoethylene- 1,2-dithiolato] acetonitrile disolvate
• Formula: C68 H48 Cu2 Mo N12 P4 S6
• Calculated formula: C68 H48 Cu2 Mo N12 P4 S6
• SMILES: [Mo]123(SC(C#N)=C(S1)C#N)(SC(C#N)=C(S3)C#[N][Cu][N]#CC)SC(C#N)=C(S2)C#[N][Cu]1([N]#CC)[P](c2ccccc2)(c2ccccc2)N[P](c2ccccc2)(c2ccccc2)[Cu]([N]#CC)([P](N[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)[N]#CC1S[Mo]23(SC(C#N)=C(S2)C#N)(SC=1C#N)SC(C#N)=C(S3)C#[N][Cu]([N]#CC)([P](c1ccccc1)(c1ccccc1)NP(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)NP(c1ccccc1)c1ccccc1.N#CC.N#CC.N#CC.N#CC
• Title of publication: <i>catena</i>-Poly[[[[μ-bis(diphenylphosphino)amine-κ^2^<i>P</i>:<i>P</i>']bis[acetonitrilecopper(I)]]-μ-(1,2-dicyanoethylene-1,2-dithiolato)-[(1,2-dicyanoethylene-1,2-dithiolato)molybdenate(IV)]-μ-1,2-dicyanoethylene-1,2-dithiolato] acetonitrile disolvate]
• Authors of publication: Wei-Wei Fu; Zai-Lai Xie; Zhong-Ning Chen
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 2
• Pages of publication: m509 - m511
• a: 12.6197 ± 0.0006 Å
• b: 12.8711 ± 0.0006 Å
• c: 23.497 ± 0.001 Å
• α: 82.079 ± 0.001°
• β: 79.725 ± 0.001°
• γ: 88.113 ± 0.001°
• Cell volume: 3719.4 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0965
• Residual factor for significantly intense reflections: 0.062
• Weighted residual factors for significantly intense reflections: 0.1113
• Weighted residual factors for all reflections included in the refinement: 0.1309
• Goodness-of-fit parameter for all reflections included in the refinement: 1.233
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes