Information card for entry 2223118

Structure parameters

• Chemical name: Poly[bis[μ~4~-<i>N</i>-(2-hydroxyiminopropionyl)-<i>N</i>'-(2-oxidoiminopropionyl)propane-1,3-diaminato]dimethanolcalciumdicopper(II)]
• Formula: C20 H34 Ca Cu2 N8 O10
• Calculated formula: C20 H34 Ca Cu2 N8 O10
• SMILES: C1CC[N]2=C([O-])C(C)=[N]3[Cu]42([N]1=C([O-])C(C)=[N]4O)O[N]1=C(C([O-])=[N]2CCC[N]4=C([O-])C(C)=[N](O)[Cu]124[O]3)C.OC.[Ca+2].OC
• Title of publication: Poly[bis[μ~4~-<i>N</i>-(2-hydroxyiminopropionyl)-<i>N</i>'-(2-oxidoiminopropionyl)propane-1,3-diaminato]dimethanolcalciumdicopper(II)]
• Authors of publication: Kalibabchuk, Valentina A.; Usenko, Natalia I.; Golenya, Irina A.; Iskenderov, Turganbay S.; Haukka, Matti
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 9
• Pages of publication: m1139 - m1140
• a: 10.0554 ± 0.0004 Å
• b: 8.7794 ± 0.0003 Å
• c: 15.4465 ± 0.0007 Å
• α: 90°
• β: 97.882 ± 0.002°
• γ: 90°
• Cell volume: 1350.74 ± 0.09 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0409
• Residual factor for significantly intense reflections: 0.0301
• Weighted residual factors for significantly intense reflections: 0.0745
• Weighted residual factors for all reflections included in the refinement: 0.0787
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes