Information card for entry 4340637

Structure parameters

• Formula: C81 H120 Cl Gd3 N6 Ni3 O31.5
• Calculated formula: C81 H120 Cl Gd3 N6 Ni3 O31.5
• SMILES: C1c2cc(cc3c2[O]2[Gd]45678([O]3C)[O](C)c3cc(C)cc9c3[O]4[Ni]34%10([N](C9)(CC[N]3(C)C)Cc3cc(C)cc9c3[O]4[Gd]34%11%12([O]5[Gd]5%13%14%15%16([OH]6[Ni]6%172([N]1(Cc1cc(cc([O]%13C)c1[O]%14%17)C)CC[N]6(C)C)[O]=C(O%16)C(C)(C)C)[O]1c2c(C[N]6%13Cc%14cc(cc([O]3C)c%14[O]4[Ni]1%13([N](CC6)(C)C)([OH]%11%15)[O]=C(O%12)C(C)(C)C)C)cc(C)cc2[O]5C)([O]9C)[OH]8%10)[O]=C(O7)C(C)(C)C)C.Cl(=O)(=O)(=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: 25.212 ± 0.005 Å
• b: 25.212 ± 0.005 Å
• c: 22.745 ± 0.005 Å
• α: 90 ± 0.005°
• β: 90 ± 0.005°
• γ: 120 ± 0.005°
• Cell volume: 12521 ± 5 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: 0.0511
• Residual factor for significantly intense reflections: 0.0431
• Weighted residual factors for significantly intense reflections: 0.1154
• Weighted residual factors for all reflections included in the refinement: 0.1192
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No