Information card for entry 7024999

Structure parameters

• Formula: C102 H156 Fe12 N14 Na4 O50
• Calculated formula: C100 H126 Fe12 N12 Na4 O50
• SMILES: [Na]([O]1[Fe]2345Oc6ccccc6C=[N]5O[Fe]5678Oc9c(C=[N]8O[Fe]8%10(Oc%11c(C=[N]%10O2)cccc%11)([O]([Fe]2%10%11(O[N]%12[Fe]%13%14([O]([Na]%15([OH]([Na]%16([O]%17[Fe]%18%19%20%21O[N]%22[Fe]%23%24%25(Oc%26c(C=%22)cccc%26)O[N]%22[Fe]%26(O[N]%21=Cc%21c%17cccc%21)(Oc%17ccccc%17C=%22)([O]([Fe]%17%21%22(Oc%27c(C=[N]%22O[Fe]%22%28(Oc%29ccccc%29C=[N]%28O[Fe]%28(Oc%29c(C=[N]%28O%17)cccc%29)([O]%18C)([O]%21%22)[O]%16%20)([O]%23C)[O]%24[Na]([OH]C)[OH]C)cccc%27)[OH]%26)C)[O]%19%25)([OH]C)[OH]%15C)C)([O]7%14)[OH]C)c7ccccc7C=%12)(O[N]7[Fe]1(Oc1c(C=7)cccc1)(O[N]%11=Cc1c(O2)cccc1)([O]3C)[O]%10%13)[O]5C)[OH]8)C)[O]46)cccc9)([OH]C)[OH]C.OC.CO
• Title of publication: Building Fe(III) clusters with derivatised salicylaldoximes.
• Authors of publication: Mason, Kevin; Gass, Ian A.; Parsons, Simon; Collins, Anna; White, Fraser J.; Slawin, Alexandra M. Z.; Brechin, Euan K.; Tasker, Peter A.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2010
• Journal volume: 39
• Journal issue: 10
• Pages of publication: 2727 - 2734
• a: 23.1511 ± 0.0007 Å
• b: 13.574 ± 0.0004 Å
• c: 23.757 ± 0.0008 Å
• α: 90°
• β: 95.223 ± 0.002°
• γ: 90°
• Cell volume: 7434.7 ± 0.4 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.1674
• Residual factor for significantly intense reflections: 0.0736
• Weighted residual factors for all reflections: 0.1945
• Weighted residual factors for significantly intense reflections: 0.1509
• Weighted residual factors for all reflections included in the refinement: 0.1945
• Goodness-of-fit parameter for all reflections included in the refinement: 0.6879
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No