Information card for entry 4328588

Structure parameters

• Common name: (2)
• Formula: C58 H104 N22 Ni6 O27
• Calculated formula: C56 H98 N22 Ni6 O26
• SMILES: C1(CO)(C[OH][Ni]2345[O]=C(O[Ni]678([N](=N#N)[Ni]9%10%11%12[N](=N#N)[Ni]%13%14%15%16[N](=Cc%17c%18c(cc(c%17)C)C=[O][Ni]%17%19([N](=N#N)[Ni]%20%21([N]4=N#N)([NH2]C(C[O]26%20)(C[O]%10%19%21)CO)[O]7%11CC([NH2]9)(C[O]%12%16%17)CO)([O]%14%18)[O]=C(O%15)C)C(CO)(C[OH]%13)CO)[O]=Cc2c(c(cc(c2)C)C=[N]13)[O]58)C)CO.N(C=O)(C)C.C(=O)N(C)C.C(=O)N(C)C.N(C=O)(C)C.C(=O)N(C)C.C(=O)N(C)C
• Title of publication: Structures and Magnetic Properties of an Antiferromagnetically Coupled Polymeric Copper(II) Complex and Ferromagnetically Coupled Hexanuclear Nickel(II) Clusters
• Authors of publication: Santokh S. Tandon; Scott D. Bunge; Joaquin Sanchiz; Laurence K. Thompson
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 3270 - 3282
• a: 18.6655 ± 0.0008 Å
• b: 13.5651 ± 0.0005 Å
• c: 17.0577 ± 0.0007 Å
• α: 90°
• β: 103.848 ± 0.001°
• γ: 90°
• Cell volume: 4193.5 ± 0.3 ų
• Cell temperature: 189 ± 2 K
• Ambient diffraction temperature: 189 ± 2 K
• Number of distinct elements: 5
• 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: 0.0582
• Residual factor for significantly intense reflections: 0.0426
• Weighted residual factors for significantly intense reflections: 0.1244
• Weighted residual factors for all reflections included in the refinement: 0.1358
• Goodness-of-fit parameter for all reflections included in the refinement: 0.907
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No