Information card for entry 7012615

Structure parameters

• Formula: C113 H101 Cl4 Mn9 N2 O37
• Calculated formula: C113 H101 Cl4 Mn9 N2 O37
• SMILES: [Mn]1234([O]5[Mn]678[O]9[Mn]%10%11%12([O]8[Mn]8%13%14([O]=C(c%15ccccc%15)O[Mn]%15%16([O]7[Mn]7%17%18([O]=C(c%19ccccc%19)O[Mn]5%19([O]=C(O4)c4ccccc4)([O]7C(=[O]2)c2ccccc2)[O]%17[Mn]9([O]=C(O%10)c2ccccc2)(OC(=[O]%18)c2ccccc2)[O]=C(O%19)c2ccccc2)OC(=[O]%15)c2ccccc2)([O]8C(=[O]%12)c2ccccc2)[O]%13[Mn]([O]16)([O]=C(O3)c1ccccc1)(OC(=[O]%16)c1ccccc1)[O]=C(O%14)c1ccccc1)[O]=C(O%11)c1ccccc1)Oc1nc(ccc1)C)Oc1nc(ccc1)C.O(CC)CC.O(CC)CC.C(Cl)Cl.C(Cl)Cl
• Title of publication: Novel octanuclear and enneanuclear manganese clusters with carboxylate and pyrimidine ligands
• Authors of publication: Brechin, Euan K.; Christou, George; Soler, Monica; Helliwell, Madeleine; Teat, Simon J.
• Journal of publication: Dalton Transactions
• Year of publication: 2003
• Journal issue: 4
• Pages of publication: 513
• a: 16.999 ± 0.005 Å
• b: 17.19 ± 0.005 Å
• c: 20.444 ± 0.006 Å
• α: 82.629 ± 0.007°
• β: 78.476 ± 0.006°
• γ: 79.163 ± 0.006°
• Cell volume: 5724 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1964
• Residual factor for significantly intense reflections: 0.0806
• Weighted residual factors for significantly intense reflections: 0.1477
• Weighted residual factors for all reflections included in the refinement: 0.1782
• Goodness-of-fit parameter for all reflections included in the refinement: 0.763
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No