Information card for entry 4302399

Structure parameters

• Formula: C24 H26 Cl2 Cu2 N6 O13
• Calculated formula: C24 H26 Cl2 Cu2 N6 O13
• SMILES: [Cu]12(Oc3c(cccc3)C=[N]1Nc1[n]2cccc1)([OH2])OCl(=O)(=O)=O.[Cu]12([n]3c(N[N]2=Cc2c(O1)cccc2)cccc3)[OH2].Cl(=O)(=O)(=O)[O-].O
• Title of publication: Magnetic Coupling between Copper(II) Ions Mediated by Hydrogen-Bonded (Neutral) Water Molecules
• Authors of publication: Tang, Jinkui; Costa, José Sánchez; Golobic, Amalija; Kozlevcar, Bojan; Robertazzi, Arturo; Vargiu, Attilio V.; Gamez, Patrick; Reedijk, Jan
• Journal of publication: Inorganic Chemistry
• Year of publication: 2009
• Journal volume: 48
• Journal issue: 12
• Pages of publication: 5473 - 5479
• a: 8.1867 ± 0.0002 Å
• b: 11.3618 ± 0.0002 Å
• c: 17.3567 ± 0.0004 Å
• α: 104.624 ± 0.001°
• β: 100.981 ± 0.001°
• γ: 93.776 ± 0.001°
• Cell volume: 1522.47 ± 0.06 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 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: 0.06
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for all reflections: 0.035
• Weighted residual factors for all reflections included in the refinement: 0.034
• Goodness-of-fit parameter for all reflections: 1.193
• Goodness-of-fit parameter for all reflections included in the refinement: 1.285
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 4338566
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No