Information card for entry 4345770

Structure parameters

• Formula: C50 H42 Gd2 Mn4 N12 O32
• Calculated formula: C50 H42 Gd2 Mn4 N12 O32
• SMILES: c12C34c5cccc[n]5[Mn]56([n]7ccccc7C7(O5)[O]5[Gd]89%10([n]%11ccccc%11C%11%12c%13cccc[n]%13[Mn]%13%14([O]%15[Mn]%16%17%18([O]%19[Gd]%20([n]%21c(cccc%21)C%19(O%14)c%14[n]%13cccc%14)([O]=C(O%16)CC)([OH2])([O]4%17)([n]2cccc1)(ON(=[O]%20)=O)[OH2])[O]6[Mn]5%15%18([O]=C(O8)CC)[O]%10%12)(O%11)[OH2])([n]1c7cccc1)(ON(=[O]9)=O)([OH2])[OH2])(O3)[OH2].N(=O)(=O)[O-].N(=O)(=O)[O-]
• 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: 37.2321 ± 0.0012 Å
• b: 37.2321 ± 0.0012 Å
• c: 24.4488 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 29351 ± 1.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0791
• Residual factor for significantly intense reflections: 0.0694
• Weighted residual factors for significantly intense reflections: 0.1791
• Weighted residual factors for all reflections included in the refinement: 0.1927
• Goodness-of-fit parameter for all reflections included in the refinement: 0.99
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No