Information card for entry 2019064

Structure parameters

• Chemical name: Poly[[aqua-μ~3~-chlorido-tris[μ~3~-4-(pyridin-4-yl)benzoato]tris[μ~2~-4-(pyridin-4-yl)benzoato]dicopper(I)erbium(III)] dihydrate]
• Formula: C48 H38 Cl Cu2 Er N4 O11
• Calculated formula: C48 H38 Cl Cu2 Er N4 O11
• SMILES: [Er]12([OH2])([O]=C(O1)c1ccc(c3ccncc3)cc1)(OC(=O)c1ccc(c3cc[n]([Cu]45)cc3)cc1)(OC(=O)c1ccc(c3cc[n]([Cu][Cl]56)cc3)cc1)[O]=C(c1ccc(c3ccncc3)cc1)O[Er]1([OH2])([O]=C(O1)c1ccc(c3cc[n]([Cu][Cl]54)cc3)cc1)([O]=C(O2)c1ccc(c2cc[n]([Cu]65)cc2)cc1)(OC(=O)c1ccc(c2ccncc2)cc1)OC(=O)c1ccc(c2ccncc2)cc1.O.O.O.O
• Title of publication: A tubular one-dimensional polymer constructed from alternating clusters of europium(III)‒water and copper(I) chloride bridged by 4-(pyridin-4-yl)benzoate
• Authors of publication: Cao, Gao-Juan; Li, Qing-Lu; Rong, Cheng; Wang, Yu-Lin
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 7
• Pages of publication: 712 - 715
• a: 12.748 ± 0.005 Å
• b: 13.227 ± 0.005 Å
• c: 14.46 ± 0.005 Å
• α: 103.344 ± 0.004°
• β: 109.689 ± 0.004°
• γ: 97.861 ± 0.004°
• Cell volume: 2171.6 ± 1.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.028
• Residual factor for significantly intense reflections: 0.0259
• Weighted residual factors for significantly intense reflections: 0.0651
• Weighted residual factors for all reflections included in the refinement: 0.0672
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes