Information card for entry 4308254

Structure parameters

• Formula: C56 H58 Cl8 Fe14 N21 Na0 O25
• Calculated formula: C56 H58 Cl8 Fe14 N21 O25
• SMILES: c12ccccc1n1[n]3[n]2[Fe]2(n4[n](nc5ccccc45)[Fe]4567[O](C)[Fe]89%10(n%11[n]%12[n](c%13ccccc%11%13)[Fe]%11%13%14([O](C)[Fe]%15%16(OC)([O]4C)[O]4%13[Fe]%13%17%18%12[O]68[Fe]63([O]%10C)([O]25)[O]2[Fe](OC)([O]7%15)([OH2])[O]3[Fe]578([n]%10n(c%12c(cccc%12)n%10)[Fe]%10([n]%12c%19ccccc%19n%19[Fe]1(OC)(Cl)([O]6[Fe]12([n]%12%19)([O](C)[Fe](n2[n]%13[n]%14c6ccccc26)([O]5C)([O]8%181)(Cl)[n]1[n]%17n9c2c1cccc2)[O]7%10)OC)(Cl)Cl)[O](C)[Fe]43(O%16)([O]%11C)OC)Cl)Cl)(Cl)Cl.CO
• Title of publication: 1,2,3-Triazolate-Bridged Tetradecametallic Transition Metal Clusters [M14(L)6O6(OMe)18X6] (M = FeIII, CrIII and VIII/IV) and Related Compounds: Ground-State Spins Ranging from S=0 to S=25 and Spin-Enhanced Magnetocaloric Effect
• Authors of publication: Rachel Shaw; Rebecca H. Laye; Leigh F. Jones; David M. Low; Caytie Talbot-Eeckelaers; Qiang Wei; Constantinos J. Milios; Simon Teat; Madeleine Helliwell; James Raftery; Marco Evangelisti; Marco Affronte; David Collison; Euan K. Brechin; Eric J. L. McInnes
• Journal of publication: Inorganic Chemistry
• Year of publication: 2007
• Journal volume: 46
• Pages of publication: 4968 - 4978
• a: 21.848 ± 0.002 Å
• b: 24.513 ± 0.002 Å
• c: 17.335 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 9283.9 ± 1.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.1658
• Residual factor for significantly intense reflections: 0.073
• Weighted residual factors for significantly intense reflections: 0.2084
• Weighted residual factors for all reflections included in the refinement: 0.2426
• Goodness-of-fit parameter for all reflections included in the refinement: 0.949
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No