Information card for entry 2016523

Structure parameters

• Chemical name: catena-poly[[(4,4'-bi-1,2,4-triazole-κN^1^)bis(thiocyanato-κN)copper(II)]- μ-4,4'-bi-1,2,4-triazole-κ^2^N^1^:N^1'^ dihydrate]
• Formula: C10 H12 Cu N14 O2 S2
• Calculated formula: C10 H12 Cu N14 O2 S2
• SMILES: [Cu]([n]1ncn(n2cnnc2)c1)([n]1ncn(n2cnnc2)c1)(N=C=S)(N=C=S)[n]1ncn(c1)n1c[n](nc1)[Cu]([n]1ncn(n2cnnc2)c1)(N=C=S)N=C=S.O.O.O.O
• Title of publication: Copper(II) and cadmium(II) isothiocyanate coordination polymers with 4,4'-bi-1,2,4-triazole
• Authors of publication: Govor, Evgeniy V.; Lysenko, Andrey B.; Domasevitch, Konstantin V.; Rusanov, Eduard B.; Chernega, Alexander N.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 3
• Pages of publication: m117 - m120
• a: 6.9047 ± 0.0004 Å
• b: 12.5332 ± 0.0009 Å
• c: 21.8652 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1892.2 ± 0.2 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0251
• Residual factor for significantly intense reflections: 0.0219
• Weighted residual factors for significantly intense reflections: 0.0508
• Weighted residual factors for all reflections included in the refinement: 0.0515
• Goodness-of-fit parameter for all reflections included in the refinement: 0.95
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes