Information card for entry 2015835

Structure parameters

• Chemical name: catena-Poly[[tetrakis(μ-propionato-κ^2^O:O')dicopper(II)]-μ-3- pyridylmethanol-κ^2^N:O-[bis(propionato-κO)bis(μ-3-pyridylmethanol- κ^2^N,O)copper(II)]-μ-3-pyridylmethanol-κO:N]
• Formula: C42 H58 Cu3 N4 O16
• Calculated formula: C42 H58 Cu3 N4 O16
• SMILES: [Cu]([n]1cc(ccc1)CO)(OC(=O)CC)([OH]Cc1c[n]([Cu]2345[O]=C(O[Cu]3([O]=C(O2)CC)([n]2cc(ccc2)C[OH][Cu]([n]2cc(ccc2)CO)([n]2cc(ccc2)CO)(OC(=O)CC)OC(=O)CC)(OC(=[O]4)CC)[O]=C(O5)CC)CC)ccc1)([n]1cc(ccc1)CO)(OC(=O)CC)[OH]Cc1c[n]([Cu]2345[O]=C(O[Cu]3([O]=C(O2)CC)([n]2cc(ccc2)CO)(OC(=[O]4)CC)[O]=C(O5)CC)CC)ccc1
• Title of publication: <i>catena</i>-Poly[[tetrakis(μ-propionato-κ^2^<i>O</i>:<i>O</i>')dicopper(II)]-μ-3-pyridylmethanol-κ^2^<i>N</i>:<i>O</i>-[bis(propionato-κ<i>O</i>)bis(3-pyridylmethanol-κ<i>N</i>)copper(II)]-μ-3-pyridylmethanol-κ<i>O</i>:<i>N</i>]
• Authors of publication: Moncol, Jan; Maroszova, Jaroslava; Melník, Milan; Koman, Marian
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 3
• Pages of publication: m114 - m116
• a: 8.194 ± 0.002 Å
• b: 9.959 ± 0.002 Å
• c: 15.358 ± 0.003 Å
• α: 104.27 ± 0.03°
• β: 103.99 ± 0.03°
• γ: 91.1 ± 0.03°
• Cell volume: 1174.4 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0947
• Residual factor for significantly intense reflections: 0.0534
• Weighted residual factors for significantly intense reflections: 0.1383
• Weighted residual factors for all reflections included in the refinement: 0.1531
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes