Information card for entry 7033731

Structure parameters

• Formula: C63 H57 Mn3 N24 Na2 O13
• Calculated formula: C63 H57 Mn3 N24 Na2 O13
• SMILES: [C@@]12(CC(=[O][Na]3456[O]1[Mn]1([n]7c2cccc7[C@@](CC(=[O]2)C)(c7cnccn7)[O]1[Na]21789)(N=N#N)[O]([Mn]2%10([n]%11c(cccc%11[C@@](CC(=[O]1)C)(c1cnccn1)[O]27)[C@](CC(=[O]6)C)(c2nccnc2)[O]4%10)N=N#N)[Mn]12([n]4c(cccc4[C@@](CC(=[O]8)C)(c4cnccn4)[O]29)[C@](CC(=[O]5)C)(c2nccnc2)[O]31)N=N#N)C)c1nccnc1
• Title of publication: Synthesis and first use of pyridine-2,6-diylbis(pyrazine-2-ylmethanone) in metal cluster chemistry: a {Mn(III)3Na2} complex with an ideal trigonal bipyramidal geometry.
• Authors of publication: Giannopoulos, Dimosthenis P.; Wilson-Konderka, Cody; Gagnon, Kevin J.; Teat, Simon J.; Escuer, Albert; Metallinos, Costa; Stamatatos, Theocharis C.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 9
• Pages of publication: 4318 - 4327
• a: 13.3404 ± 0.0004 Å
• b: 13.3404 ± 0.0004 Å
• c: 24.3913 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 3759.3 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 176
• Hermann-Mauguin space group symbol: P 63/m
• Hall space group symbol: -P 6c
• Residual factor for all reflections: 0.0644
• Residual factor for significantly intense reflections: 0.0531
• Weighted residual factors for significantly intense reflections: 0.17
• Weighted residual factors for all reflections included in the refinement: 0.1809
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.7749 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No