Information card for entry 2222521

Structure parameters

• Chemical name: <i>catena</i>-Poly[hemi{bis[4'-(3-pyridyl)-2,2':6',2''-terpyridine- κ^3^<i>N</i>^1^,<i>N</i>^1'^,<i>N</i>^1''^]copper(II)} [cuprate(I)-di-μ~2~-thiocyanato-κ^2^<i>N</i>:<i>S</i>;κ^2^<i>S</i>:<i>N</i>]]
• Formula: C44 H28 Cu3 N12 S4
• Calculated formula: C44 H28 Cu3 N12 S4
• SMILES: [Cu]1234([n]5ccccc5c5[n]1c(cc(c5)c1ccccc1)c1[n]2cccc1)[n]1ccccc1c1[n]3c(cc(c1)c1ccccc1)c1[n]4cccc1.[Cu]1(SC#N)(N=C=S)[N]#CS[Cu]([N]#CS1)
• Title of publication: <i>catena</i>-Poly[hemi{bis[4'-(3-pyridyl)-2,2':6',2''-terpyridine-κ^3^<i>N</i>^1^,<i>N</i>^1'^,<i>N</i>^1''^]copper(II)} [cuprate(I)-di-μ~2~-thiocyanato-κ^2^<i>N</i>:<i>S</i>;κ^2^<i>S</i>:<i>N</i>]]
• Authors of publication: Shi, Wen-Juan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 7
• Pages of publication: m814
• a: 10.0031 ± 0.0006 Å
• b: 10.2202 ± 0.0006 Å
• c: 21.2612 ± 0.0012 Å
• α: 82.607 ± 0.001°
• β: 87.732 ± 0.001°
• γ: 80.132 ± 0.001°
• Cell volume: 2123.3 ± 0.2 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.0549
• Residual factor for significantly intense reflections: 0.0436
• Weighted residual factors for significantly intense reflections: 0.097
• Weighted residual factors for all reflections included in the refinement: 0.1031
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes