Information card for entry 4340638

Structure parameters

• Formula: C81 H120 Cl Ho3 N6 Ni3 O30.5
• Calculated formula: C81 H120 Cl Ho3 N6 Ni3 O30.5
• SMILES: C1c2cc(cc3c2[O]2[Ho]45678([O]3C)[O](C)c3cc(cc9c3[O]4[Ni]34%10%11[N](C9)(CC[N]3(C)C)Cc3cc(cc9c3[O]%11[Ho]3%11%12([OH]54)([O]6[Ho]456%13%14([O]%15c%16c(C[N]%17%18Cc%19cc(cc([O]3C)c%19[O]%11[Ni]%15%18([N](CC%17)(C)C)([OH]%12%13)[O]=C(O%14)C(C)(C)C)C)cc(cc%16[O]4C)C)[O](C)c3cc(cc4c3[O]5[Ni]32([N]1(C4)CC[N]3(C)C)([OH]76)[O]=C(O8)C(C)(C)C)C)(OC(=[O]%10)C(C)(C)C)[O]9C)C)C)C.[O-]Cl(=O)(=O)=O.O.O.O.O.O
• Title of publication: Hexanuclear, Heterometallic, Ni3Ln3 Complexes Possessing O-Capped Homo- and Heterometallic Structural Subunits: SMM Behavior of the Dysprosium Analogue.
• Authors of publication: Goura, Joydeb; Guillaume, Rogez; Rivière, Eric; Chandrasekhar, Vadapalli
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Journal volume: 53
• Journal issue: 15
• Pages of publication: 7815
• a: 25.066 ± 0.005 Å
• b: 25.066 ± 0.005 Å
• c: 22.972 ± 0.005 Å
• α: 90 ± 0.005°
• β: 90 ± 0.005°
• γ: 120 ± 0.005°
• Cell volume: 12500 ± 4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 165
• Hermann-Mauguin space group symbol: P -3 c 1
• Hall space group symbol: -P 3 2"c
• Residual factor for all reflections: 0.0623
• Residual factor for significantly intense reflections: 0.0527
• Weighted residual factors for significantly intense reflections: 0.143
• Weighted residual factors for all reflections included in the refinement: 0.1478
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No