Information card for entry 7004206

Structure parameters

• Formula: C35 H45 Cl2 N11 Ni2 O10
• Calculated formula: C35 H45 Cl2 N11 Ni2 O10
• Title of publication: Targeted self-assembly and quantum Monte Carlo magnetic study of an alternating nickel(ii) 1D coordination polymer composed of highly preorganized binuclear tectons
• Authors of publication: Nie, Feng-Mei; Demeshko, Serhiy; Fuchs, Sebastian; Dechert, Sebastian; Pruschke, Thomas; Meyer, Franc
• Journal of publication: Dalton Transactions
• Year of publication: 2008
• Journal issue: 30
• Pages of publication: 3971 - 3977
• a: 8.3837 ± 0.0005 Å
• b: 12.5115 ± 0.0008 Å
• c: 19.9157 ± 0.0013 Å
• α: 81.243 ± 0.005°
• β: 81.304 ± 0.005°
• γ: 79.63 ± 0.005°
• Cell volume: 2014.4 ± 0.2 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0745
• Residual factor for significantly intense reflections: 0.0565
• Weighted residual factors for significantly intense reflections: 0.1522
• Weighted residual factors for all reflections included in the refinement: 0.1609
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No