Information card for entry 2233138

Structure parameters

• Chemical name: Poly[[{μ~3~-dihydrogen [(pyridin-4-ylmethylimino)bis(methylene)]diphosphonato- κ^5^<i>O</i>:<i>O</i>',<i>N</i>,<i>O</i>'':<i>N</i>'}copper(II)] dihydrate]
• Formula: C8 H16 Cu N2 O8 P2
• Calculated formula: C8 H16 Cu N2 O8 P2
• SMILES: [Cu]1234[N](Cc5ccncc5)(CP(O)(O1)=[O][Cu]15[N](Cc6cc[n](cc6)[Cu]678[O]=P9(C[N]%10([Cu](O9)(OP(=O)(C%10)O)[O]=P(C[N]6(Cc6ccncc6)CP(=O)(O8)O)(O)O7)Cc6cc[n]4cc6)O)(CP(O)(O1)=[O]3)CP(=O)(O5)O)CP(=O)(O2)O.O.O.O.O.O.O.O.O
• Title of publication: Poly[[{μ~3~-dihydrogen [(pyridin-4-ylmethylimino)bis(methylene)]diphosphonato-κ^5^<i>O</i>:<i>O</i>',<i>N</i>,<i>O</i>'':<i>N</i>'}copper(II)] dihydrate]
• Authors of publication: Zhang, Shi-Yong; Zhou, Zhong-Gao; Wang, Ke-Jun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 1
• Pages of publication: m38 - m39
• a: 8.925 ± 0.0003 Å
• b: 9 ± 0.0003 Å
• c: 10.5066 ± 0.0003 Å
• α: 75.648 ± 0.002°
• β: 67.124 ± 0.002°
• γ: 67.126 ± 0.002°
• Cell volume: 711.75 ± 0.04 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0723
• Residual factor for significantly intense reflections: 0.0459
• Weighted residual factors for significantly intense reflections: 0.1062
• Weighted residual factors for all reflections included in the refinement: 0.1182
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes