Information card for entry 7003030

Structure parameters

• Formula: C66 H72 Cl Fe2 N12 Nb O25
• Calculated formula: C66 H72 Cl Fe2 N12 Nb O25
• SMILES: [Fe]123([n]4ccccc4c4[n]1cccc4)([n]1ccccc1c1[n]2cccc1)[n]1ccccc1c1[n]3cccc1.[Fe]123([n]4ccccc4c4[n]1cccc4)([n]1ccccc1c1[n]2cccc1)[n]1ccccc1c1[n]3cccc1.[Nb]123(=O)(OC(=O)C(=O)O1)(OC(=O)C(=O)O2)OC(=O)C(O3)=O.O.O.O.O.O.O.O.O.O.O.O.O.[Cl-]
• Title of publication: Supramolecular motifs and solvatomorphism within the compounds [M(bpy)3]2[NbO(C2O4)3]Cl·nH2O (M = Fe2+, Co2+, Ni2+, Cu2+ and Zn2+; n = 11, 12). Syntheses, structures and magnetic properties
• Authors of publication: Jurić, Marijana; Perić, Berislav; Brničević, Nevenka; Planinić, Pavica; Pajić, Damir; Zadro, Krešo; Giester, Gerald; Kaitner, Branko
• Journal of publication: Dalton Transactions
• Year of publication: 2008
• Journal issue: 6
• Pages of publication: 742 - 754
• a: 14.975 ± 0.001 Å
• b: 21.708 ± 0.002 Å
• c: 22.351 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7265.8 ± 1.1 ų
• Cell temperature: 200 ± 3 K
• Ambient diffraction temperature: 200 ± 3 K
• Number of distinct elements: 7
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0817
• Residual factor for significantly intense reflections: 0.0411
• Weighted residual factors for significantly intense reflections: 0.0818
• Weighted residual factors for all reflections included in the refinement: 0.0937
• Goodness-of-fit parameter for all reflections included in the refinement: 0.993
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No