Information card for entry 4501543

Structure parameters

• Formula: C12 H16 Ca Co2 N4 O16
• Calculated formula: C12 H16 Ca Co2 N4 O16
• SMILES: C1(=O)O[Co]23([NH2]CC[NH2]2)(OC(=O)C(O3)=O)OC1=O.[Ca+2].C1(=O)C(=O)O[Co]23([NH2]CC[NH2]2)(O1)OC(=O)C(=O)O3
• Title of publication: Family of Isoreticular Chiral Metal−Organic Frameworks Based on Coordination and Hydrogen Bonds in [M[Co(ethylenediamine)(oxalato)2]2]
• Authors of publication: Borel, Cédric; Davies, Kate; Handa, Paul; Hedberg, Gustav; Oliver, Clive L.; Bourne, Susan A.; Håkansson, Mikael; Langer, Vratislav; Öhrström, Lars
• Journal of publication: Crystal Growth & Design
• Year of publication: 2010
• Journal volume: 10
• Journal issue: 4
• Pages of publication: 1971
• a: 8.898 ± 0.003 Å
• b: 8.898 ± 0.003 Å
• c: 7.679 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 608 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 81
• Hermann-Mauguin space group symbol: P -4
• Hall space group symbol: P -4
• Residual factor for all reflections: 0.0716
• Residual factor for significantly intense reflections: 0.0685
• Weighted residual factors for significantly intense reflections: 0.178
• Weighted residual factors for all reflections included in the refinement: 0.1823
• Goodness-of-fit parameter for all reflections included in the refinement: 1.114
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No