Information card for entry 4511795

Structure parameters

• Formula: C126 H176 Dy4 K4 N18 O52
• Calculated formula: C126 H176 Dy4 K4 N18 O52
• SMILES: [Dy]123456([N]78CC[N]1=Cc1cccc9[O]([K]%10%11%12([O]4c19)([O]5c1c(C=[N]2CC7)cccc1[O]%10C)([O]6c1c(C=[N]3CC8)cccc1[O]%11C)[O]=N(=O)O%12)C)[OH2].[Dy]123456([N]78CC[N]1=Cc1cccc9[O]([K]%10%11([O]4c19)([O]5c1c(C=[N]2CC7)cccc1[O]%10C)([O]6c1c(C=[N]3CC8)cccc1[O]%11C)OC(=O)C(=O)O[K]12345[O]6[Dy]789%10%11([N](CC[N]7=Cc7cccc([O]1C)c67)(CC[N]8=Cc1cccc([O]3C)c1[O]2%10)CC[N]9=Cc1cccc([O]5C)c1[O]4%11)[OH2])C)[OH2].OC.O.O.O.O.O.OC.[Dy]123456([N]78CC[N]1=Cc1cccc9[O]([K]%10%11%12([O]4c19)([O]5c1c(C=[N]2CC7)cccc1[O]%10C)([O]6c1c(C=[N]3CC8)cccc1[O]%11C)[O]=N(O%12)=O)C)[OH2].OC.O.O.O.O.O.OC
• Title of publication: Oxalato-Bridged Neutral Octanuclear Heterometallic Complexes [Ln4K4(L)4(μ-H2O)4(NO3)2(μ-Ox)] (Ln = Dy(III), Gd(III), Tb(III), Ho(III); LH3= N[CH2CH2N═CH-C6H3-2-OH-3-OMe]3; Ox = (C2O4)2‒): Synthesis, Structure, Magnetic and Luminescent Properties
• Authors of publication: Bag, Prasenjit; Chakraborty, Amit; Rouzières, Mathieu; Clérac, Rodolphe; Butcher, Raymond J.; Chandrasekhar, Vadapalli
• Journal of publication: Crystal Growth & Design
• Year of publication: 2014
• Journal volume: 14
• Journal issue: 9
• Pages of publication: 4583
• a: 15.761 ± 0.003 Å
• b: 29.264 ± 0.006 Å
• c: 16.66 ± 0.003 Å
• α: 90°
• β: 108.583 ± 0.003°
• γ: 90°
• Cell volume: 7283 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0726
• Residual factor for significantly intense reflections: 0.0558
• Weighted residual factors for significantly intense reflections: 0.1576
• Weighted residual factors for all reflections included in the refinement: 0.1875
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No