Information card for entry 2311938

Structure parameters

• Chemical name: <i>catena</i>-Poly[[[tetrakis(μ-4-azaniumylbutanoato-\ κ^2^<i>O</i>:<i>O</i>')dicopper(II)(<i>Cu</i>—<i>Cu</i>)]-\ μ-chlorido-[diaquadichloridocopper(II)]-μ-chlorido] bis(perchlorate)]
• Formula: C16 H40 Cl6 Cu3 N4 O18
• Calculated formula: C16 H40 Cl6 Cu3 N4 O18
• SMILES: [Cu]1234([Cl][Cu](Cl)([OH2])(Cl)([Cl][Cu]5678[O]=C(CCC[NH3+])O[Cu]8(Cl)([O]=C(O5)CCC[NH3+])(OC(=[O]7)CCC[NH3+])[O]=C(O6)CCC[NH3+])[OH2])[O]=C(CCC[NH3+])O[Cu]4([Cl][Cu](Cl)(Cl)([OH2])[OH2])([O]=C(O1)CCC[NH3+])(OC(=[O]3)CCC[NH3+])[O]=C(O2)CCC[NH3+].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
• Title of publication: A new copper(II) coordination polymer containing chains of interconnected paddle-wheel antiferromagnetic clusters.
• Authors of publication: Bouheroum, Sofiane; Cherouana, Aouatef; Beghidja, Adel; Dahaoui, Slimane; Rabu, Pierre
• Journal of publication: Acta crystallographica. Section C, Structural chemistry
• Year of publication: 2017
• Journal volume: 73
• Journal issue: Pt 12
• Pages of publication: 1050 - 1055
• a: 12.946 ± 0.003 Å
• b: 12.568 ± 0.003 Å
• c: 11.044 ± 0.002 Å
• α: 90°
• β: 115.18 ± 0.03°
• γ: 90°
• Cell volume: 1626.2 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0588
• Residual factor for significantly intense reflections: 0.0436
• Weighted residual factors for significantly intense reflections: 0.1046
• Weighted residual factors for all reflections included in the refinement: 0.1094
• Goodness-of-fit parameter for all reflections included in the refinement: 0.994
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No