Information card for entry 4345768

Structure parameters

• Formula: C72 H62 Cl2 Gd2 Mn4 N14 O30
• Calculated formula: C72 H62 Cl2 Gd2 Mn4 N14 O30
• SMILES: [Gd]123456([O]7[Mn]89([O]1C1(O[Mn]%10%11(OC%12([O]%13[Gd]%14%15%16%17([O]%18[Mn]%13([O]=C(O%14)c%13ccccc%13Cl)([OH]C)([O]8[Mn]8%13(OC%18(c%14[n]8cccc%14)c8[n]%17cccc8)(OC7(c7[n]5cccc7)c5[n]%13cccc5)[n]5ccccc5)[O]9%10)(ON(=[O]%15)=O)(ON(=[O]%16)=O)[n]5ccccc%125)c5[n]%11cccc5)([n]5c1cccc5)[n]1ccccc1)c1[n]6cccc1)([OH]C)[O]=C(O4)c1c(Cl)cccc1)(ON(=[O]2)=O)[O]=N(=O)O3.OC.OC
• Title of publication: Heterometallic Mn(III)4Ln2 (Ln = Dy, Gd, Tb) Cross-Shaped Clusters and Their Homometallic Mn(III)4Mn(II)2 Analogues.
• Authors of publication: Savva, Maria; Skordi, Katerina; Fournet, Adeline D.; Thuijs, Annaliese E.; Christou, George; Perlepes, Spyros P.; Papatriantafyllopoulou, Constantina; Tasiopoulos, Anastasios J.
• Journal of publication: Inorganic chemistry
• Year of publication: 2017
• Journal volume: 56
• Journal issue: 10
• Pages of publication: 5657 - 5668
• a: 24.0267 ± 0.0009 Å
• b: 17.1784 ± 0.0004 Å
• c: 20.7235 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8553.4 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0516
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for significantly intense reflections: 0.1227
• Weighted residual factors for all reflections included in the refinement: 0.1284
• Goodness-of-fit parameter for all reflections included in the refinement: 0.871
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No