Information card for entry 2013097

Structure parameters

• Chemical name: Hexaamminecobalt(III) aquabis(nitrilotriacetato-κ^4^N,O,O',O'')gadolinate(III) octahydrate
• Formula: C12 H48 Co Gd N8 O21
• Calculated formula: C12 H48 Co Gd N8 O21
• SMILES: [Gd]123456([OH2])(OC(=O)C[N]1(CC(=O)O2)CC(=O)O3)OC(=O)C[N]4(CC(=O)O5)CC(=O)O6.[Co]([NH3])([NH3])([NH3])([NH3])([NH3])[NH3].O.O.O.O.O.O.O.O
• Title of publication: Hexaamminecobalt(III) aquabis(nitrilotriacetato-κ^4^<i>N</i>,<i>O</i>,<i>O</i>',<i>O</i>'')gadolinate(III) octahydrate
• Authors of publication: Baldwin, Steven M.; Kastner, M. E.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 12
• Pages of publication: m611 - m612
• a: 11.76 ± 0.002 Å
• b: 20.625 ± 0.004 Å
• c: 14.109 ± 0.003 Å
• α: 90°
• β: 113.55 ± 0.03°
• γ: 90°
• Cell volume: 3137.1 ± 1.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.073
• Residual factor for significantly intense reflections: 0.058
• Weighted residual factors for significantly intense reflections: 0.161
• Weighted residual factors for all reflections included in the refinement: 0.172
• Goodness-of-fit parameter for all reflections included in the refinement: 1.116
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes