Information card for entry 7247990

Structure parameters

• Formula: C62 H64 Cl12 Mn2 N7 O15 Tb
• Calculated formula: C62 H60 Cl12 Mn2 N7 O15 Tb
• SMILES: [Tb]1234([O]5[Mn]6789[O]1c1c(C=[N]8CC(C)(C[N]7=Cc7cccc(OC)c57)C[N]9=Cc5cccc(OC)c5[O]26)cccc1OC)[O]1[Mn]2567[O]3c3c(C=[N]6CC(C)(C[N]5=Cc5cccc(OC)c15)C[N]7=Cc1cccc(OC)c1[O]42)cccc3OC.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.O=N(=O)[O-]
• Title of publication: The effect of solvent molecules on crystallisation of heterotrinuclear MII–TbIII–MII complexes with tripodal nonadentate ligands
• Authors of publication: Takahara, Kazuma; Horino, Yuki; Wada, Koki; Sakata, Hiromu; Tomita, Daichi; Sunatsuki, Yukinari; Isobe, Hiroshi; Kojima, Masaaki; Suzuki, Takayoshi
• Journal of publication: CrystEngComm
• Year of publication: 2024
• Journal volume: 26
• Journal issue: 7
• Pages of publication: 1004 - 1014
• a: 12.3634 ± 0.0007 Å
• b: 18.1775 ± 0.0011 Å
• c: 16.4172 ± 0.0008 Å
• α: 90°
• β: 100.662 ± 0.0019°
• γ: 90°
• Cell volume: 3625.8 ± 0.3 ų
• Cell temperature: 191 K
• Ambient diffraction temperature: 191 K
• Number of distinct elements: 7
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0465
• Residual factor for significantly intense reflections: 0.0425
• Weighted residual factors for significantly intense reflections: 0.104
• Weighted residual factors for all reflections included in the refinement: 0.1075
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No