Information card for entry 2220274

Structure parameters

• Chemical name: <i>catena</i>-Poly[[[(dimethylmalonato-κ^2^<i>O</i>:<i>O</i>')(perchlorato- κ<i>O</i>)copper(II)]-μ-bis(3-pyridylmethyl)piperazinediium- κ^2^<i>N</i>^1'^:<i>N</i>^4'^] perchlorate dihydrate]
• Formula: C21 H32 Cl2 Cu N4 O14
• Calculated formula: C21 H32 Cl2 Cu N4 O14
• SMILES: [Cu]1(OC(=O)C(C(=O)O1)(C)C)(OCl(=O)(=O)=O)[n]1cccc(c1)C[NH+]1CC[NH+](CC1)Cc1ccc[n](c1)[Cu]1(OC(=O)C(C(=O)O1)(C)C)(OCl(=O)(=O)=O)[n]1cccc(c1)C[NH+]1CC[NH+](CC1)Cc1cccnc1.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].O.O.O.O
• Title of publication: <i>catena</i>-Poly[[[(dimethylmalonato-κ^2^<i>O</i>:<i>O</i>')(perchlorato-κ<i>O</i>)copper(II)]-μ-bis(3-pyridylmethyl)piperazinediium-κ^2^<i>N</i>^1'^:<i>N</i>^4'^] perchlorate dihydrate]
• Authors of publication: Farnum, Gregory A.; LaDuca, Robert L.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 12
• Pages of publication: m1524
• a: 9.6284 ± 0.0015 Å
• b: 10.514 ± 0.0016 Å
• c: 14.061 ± 0.002 Å
• α: 86.95 ± 0.002°
• β: 82.634 ± 0.002°
• γ: 84.638 ± 0.002°
• Cell volume: 1404.3 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0597
• Residual factor for significantly intense reflections: 0.0401
• Weighted residual factors for significantly intense reflections: 0.0914
• Weighted residual factors for all reflections included in the refinement: 0.0992
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes