Information card for entry 7012508

Structure parameters

• Formula: C15 H37 Br Cl2 N6 O11 Zn2
• Calculated formula: C15 H33 Br Cl2 N6 O11 Zn2
• SMILES: [Zn]123(Br)([OH2])[N]4(CC5[O]3[Zn]36([OH2])[N]7(C5)CC[NH]3CC[NH]6CC7)CC[NH]1CC[NH]2CC4.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
• Title of publication: Asymmetry in endogenously bridged binuclear copper(ii) and zinc(ii) complexes formed by 1,2-bis[1,4,7-triazacyclonon-1-yl]propan-2-olElectronic supplementary information (ESI) available: Table S1 presenting selected ligand skeletal torsion angles. See http://www.rsc.org/suppdata/dt/b2/b211490a/
• Authors of publication: Fry, Fiona H.; Moubaraki, Boujemaa; Murray, Keith S.; Spiccia, Leone; Warren, Mark; Skelton, Brian W.; White, Allan H.
• Journal of publication: Dalton Transactions
• Year of publication: 2003
• Journal issue: 5
• Pages of publication: 866
• a: 11.804 ± 0.001 Å
• b: 10.5204 ± 0.0009 Å
• c: 21.619 ± 0.002 Å
• α: 90°
• β: 96.445 ± 0.002°
• γ: 90°
• Cell volume: 2667.7 ± 0.4 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 7
• 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: 0.086
• Residual factor for significantly intense reflections: 0.07
• Weighted residual factors for all reflections: 0.147
• Weighted residual factors for all reflections included in the refinement: 0.124
• Goodness-of-fit parameter for all reflections: 1.373
• Goodness-of-fit parameter for all reflections included in the refinement: 1.289
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No