Information card for entry 2226932

Structure parameters

• Chemical name: <i>catena</i>-Poly[[[tetraaquaerbium(III)]-μ-oxalato- κ^4^<i>O</i>^1^,<i>O</i>^2^:<i>O</i>^1'^,<i>O</i>^2'^] [bromidobis(pyrazine-2-carboxylato-κ^2^<i>N</i>^1^,<i>O</i>)cuprate(II)] tetrahydrate]
• Formula: C12 H22 Br Cu Er N4 O16
• Calculated formula: C12 H22 Br Cu Er N4 O16
• SMILES: [Er]1([O]=C2C(O1)=[O][Er]1(O2)(OC(=O)C(=O)O1)([OH2])([OH2])([OH2])[OH2])([OH2])([OH2])([OH2])[OH2].Br[Cu]12(OC(=O)c3[n]1ccnc3)OC(=O)c1[n]2ccnc1.O.O.O.O.Br[Cu]12(OC(=O)c3[n]1ccnc3)OC(=O)c1[n]2ccnc1.O.O.O.O
• Title of publication: <i>catena</i>-Poly[[[tetraaquaerbium(III)]-μ-oxalato-κ^4^<i>O</i>^1^,<i>O</i>^2^:<i>O</i>^1'^,<i>O</i>^2'^] [bromidobis(pyrazine-2-carboxylato-κ^2^<i>N</i>^1^,<i>O</i>)cuprate(II)] tetrahydrate]
• Authors of publication: Yang, Hui-Fu; Xu, Shi-Hai
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 8
• Pages of publication: m874 - m875
• a: 8.6678 ± 0.0003 Å
• b: 10.2623 ± 0.0004 Å
• c: 13.8748 ± 0.0002 Å
• α: 96.872 ± 0.001°
• β: 99.419 ± 0.001°
• γ: 99.748 ± 0.001°
• Cell volume: 1186.1 ± 0.06 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0347
• Residual factor for significantly intense reflections: 0.0274
• Weighted residual factors for significantly intense reflections: 0.0672
• Weighted residual factors for all reflections included in the refinement: 0.0718
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes