Information card for entry 7104412

Structure parameters

• Formula: C44 H60 Cu6 I6 Ni2 S8
• Calculated formula: C44 H60 Cu6 I6 Ni2 S8
• SMILES: [I]1[Cu]2[I][Cu]34[I][Cu]5[I][Cu]6[I][Cu]7([I][Cu]1[S]3(CC([S]1c3ccc(cc3)C)(C)C)[Ni]13[S]57CC([S]3c1ccc(cc1)C)(C)C)[S]2CC([S]([Ni]8([S]46CC([S]8c1ccc(cc1)C)(C)C))c1ccc(cc1)C)(C)C
• Title of publication: A molecular cage of nickel(II) and copper(I): a [{Ni(L)2}2(CuI)6] cluster resembling the active site of nickel-containing enzymes.
• Authors of publication: Angamuthu, Raja; Gelauff, Lodewijk L; Siegler, Maxime A; Spek, Anthony L; Bouwman, Elisabeth
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2009
• Journal volume: 34
• Journal issue: 19
• Pages of publication: 2700 - 2702
• a: 11.6566 ± 0.0005 Å
• b: 14.1559 ± 0.0004 Å
• c: 19.9857 ± 0.0007 Å
• α: 86.088 ± 0.001°
• β: 84.143 ± 0.001°
• γ: 70.505 ± 0.002°
• Cell volume: 3090.49 ± 0.19 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0742
• Residual factor for significantly intense reflections: 0.0361
• Weighted residual factors for significantly intense reflections: 0.0553
• Weighted residual factors for all reflections included in the refinement: 0.0634
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No