Information card for entry 7026628

Structure parameters

• Formula: C96 H96 Cl6 Fe3 N36 O24 Zn6
• Calculated formula: C96 H96 Cl6 Fe3 N36 O24 Zn6
• SMILES: c12n3[n]4[Fe]5678[n]9n%10c%11cc(OC)c(OC)cc%11[n]9[Zn]9([n]%11c%12c(cc(c(c%12)OC)OC)n([n]6%11)[Zn]([n]4c2cc(c(OC)c1)OC)(Cl)n1c2cc(OC)c(OC)cc2[n]([Fe]24([n]6c%11c(cc(OC)c(c%11)OC)n([n]56)[Zn]3%10Cl)([n]3c5c(cc(OC)c(OC)c5)n5[n]3[Fe]36%10%11[n]%12n%13c%14cc(c(cc%14[n]%12[Zn]([n]%12[n]6n(c6cc(OC)c(OC)cc%126)[Zn](n6c%12cc(OC)c(OC)cc%12[n]([n]36)[Zn]5%13Cl)(Cl)n3c5cc(OC)c(cc5[n]2[n]%103)OC)(Cl)n2c3cc(c(cc3[n]4[n]%112)OC)OC)OC)OC)[n]2c3c(cc(c(c3)OC)OC)n9[n]82)[n]71)Cl
• Title of publication: Thermal spin-crossover in the [M(3)Zn(6)Cl(6)L(12)] (M = Zn, Fe(II); L = 5,6-dimethoxy-1,2,3-benzotriazolate) system: structural, electrochemical, Mössbauer, and UV-Vis spectroscopic studies.
• Authors of publication: Biswas, Shyam; Tonigold, Markus; Kelm, Harald; Krüger, Hans-Jörg; Volkmer, Dirk
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2010
• Journal volume: 39
• Journal issue: 41
• Pages of publication: 9851 - 9859
• a: 19.847 ± 0.004 Å
• b: 15.759 ± 0.003 Å
• c: 28.428 ± 0.006 Å
• α: 90°
• β: 110.43 ± 0.03°
• γ: 90°
• Cell volume: 8332 ± 3 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1603
• Residual factor for significantly intense reflections: 0.0901
• Weighted residual factors for significantly intense reflections: 0.2656
• Weighted residual factors for all reflections included in the refinement: 0.2949
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No