Information card for entry 7026627

Structure parameters

• Formula: C96 H96 Cl6 N36 O24 Zn9
• Calculated formula: C96 H96 Cl6 N36 O24 Zn9
• SMILES: O(c1c(OC)cc2c(c1)n1[Zn]345([n]6c7c(cc(OC)c(OC)c7)n7[n]6[Zn]689%10[n]%11n%12c%13c(cc(c(c%13)OC)OC)[n]%11[Zn]7([n]7[n]8n(c8c7cc(OC)c(OC)c8)[Zn]([n]7[n]6n(c6cc(OC)c(OC)cc76)[Zn]%12(Cl)n6c7cc(c(cc7[n]5[n]%106)OC)OC)(Cl)n5c6c(cc(OC)c(c6)OC)[n]3[n]95)Cl)[n]3c5cc(OC)c(cc5n5[n]3[Zn]3678[n]9n%10c%11c(cc(c(c%11)OC)OC)[n]9[Zn]([n]9[n]6n(c6c9cc(OC)c(OC)c6)[Zn]5([n]5[n]3n(c3cc(OC)c(OC)cc53)[Zn]%10(Cl)n3c5cc(c(cc5[n]4[n]83)OC)OC)Cl)(Cl)[n]2[n]17)OC)C
• 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: 21.848 ± 0.004 Å
• b: 15.49 ± 0.003 Å
• c: 22.499 ± 0.005 Å
• α: 90°
• β: 99.02 ± 0.03°
• γ: 90°
• Cell volume: 7520 ± 3 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 6
• 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: 0.1096
• Residual factor for significantly intense reflections: 0.0645
• Weighted residual factors for significantly intense reflections: 0.2104
• Weighted residual factors for all reflections included in the refinement: 0.2319
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No