Information card for entry 7015070

Structure parameters

• Formula: C40 H52 Cl N3 Ni O5 P2 Ru
• Calculated formula: C40 H52 Cl N3 Ni O5 P2 Ru
• SMILES: [Ru]1234(Cl)([P]56CN7C[N]([Ni]89(OC(=CC(=[O]8)C)C)([O]=C(C)C=C(O9)C)[N](C5)(C7)C)(C6)C)([P](c5ccccc5)(c5ccccc5)c5ccccc5)[cH]5[cH]1[cH]2[cH]3[cH]45.O
• Title of publication: Comparative study of [RuClCp(HdmoPTA-κP)(PPh3)][CF3SO3] and the heterobimetallic complexes [RuClCp(PPh3)-μ-dmoPTA-1κP:2κ2N,N'-M(acac-κ2O,O')2] (M=Co, Ni, Zn; dmoPTA=3,7-dimethyl-1,3,7-triaza-5-phosphabicyclo[3.3.1]nonane).
• Authors of publication: Mena-Cruz, Adrián; Lorenzo-Luis, Pablo; Passarelli, Vincenzo; Romerosa, Antonio; Serrano-Ruiz, Manuel
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 13
• Pages of publication: 3237 - 3244
• a: 12.2303 ± 0.0007 Å
• b: 35.554 ± 0.002 Å
• c: 9.9058 ± 0.0006 Å
• α: 90°
• β: 106.985 ± 0.001°
• γ: 90°
• Cell volume: 4119.5 ± 0.4 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1039
• Residual factor for significantly intense reflections: 0.0793
• Weighted residual factors for significantly intense reflections: 0.1635
• Weighted residual factors for all reflections included in the refinement: 0.1725
• 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: No