Information card for entry 2212271

Structure parameters

• Chemical name: catena-Poly[[(thiocyanato-κN)copper(II)]-μ~3~-[2-(2- pyridylmethylamino)ethanesulfonato-κ^5^N,N',O:O':O'']]
• Formula: C9 H11 Cu N3 O3 S2
• Calculated formula: C9 H11 Cu N3 O3 S2
• SMILES: [Cu]1234(OS(=[O][Cu]567(OS(=[O]4)(=[O][Cu]48(OS(=O)(=[O]7)CC[NH]8Cc7[n]4cccc7)N=C=S)CC[NH]6Cc4[n]5cccc4)N=C=S)(=[O][Cu]45(OS(=O)(=[O]3)CC[NH]5Cc3[n]4cccc3)N=C=S)CC[NH]2Cc2[n]1cccc2)N=C=S
• Title of publication: <i>catena</i>-Poly[[(thiocyanato-κ<i>N</i>)copper(II)]-μ~3~-[2-(2-pyridylmethylamino)ethanesulfonato-κ^5^<i>N</i>,<i>N</i>',<i>O</i>:<i>O</i>':<i>O</i>'']]
• Authors of publication: Jun-Xia Li; Yi-Min Jiang; Jian-Ge Wang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 2
• Pages of publication: m601 - m603
• a: 7.2245 ± 0.0009 Å
• b: 11.447 ± 0.0014 Å
• c: 15.5537 ± 0.0019 Å
• α: 90°
• β: 95.97 ± 0.001°
• γ: 90°
• Cell volume: 1279.3 ± 0.3 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0364
• Residual factor for significantly intense reflections: 0.0301
• Weighted residual factors for significantly intense reflections: 0.0738
• Weighted residual factors for all reflections included in the refinement: 0.0771
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes