Information card for entry 2013063

Structure parameters

• Chemical name: catena-Poly[tris(ethylenediamine-κ^2^N)nickel(II) [[trithiocyanato-κ^3^N-sodium(I)]-μ-aqua-κ^2^O:O]]
• Formula: C9 H26 N9 Na Ni O S3
• Calculated formula: C9 H26 N9 Na Ni O S3
• SMILES: [Ni]123([NH2]CC[NH2]1)([NH2]CC[NH2]2)[NH2]CC[NH2]3.[Na]([OH2])(N=C=S)(N=C=S)N=C=S
• Title of publication: <i>catena</i>-Poly[tris(ethylenediamine-κ^2^<i>N</i>,<i>N</i>')nickel(II) [[trithiocyanato-κ^3^<i>N</i>-sodium(I)]-μ-aqua-κ^2^<i>O</i>:<i>O</i>]]
• Authors of publication: Shen, Liang; Jing, Zhi Min
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 12
• Pages of publication: m591 - m592
• a: 11.588 ± 0.001 Å
• b: 11.588 ± 0.001 Å
• c: 17.177 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 1997.5 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 165
• Hermann-Mauguin space group symbol: P -3 c 1
• Hall space group symbol: -P 3 2"c
• Residual factor for all reflections: 0.055
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.123
• Weighted residual factors for all reflections included in the refinement: 0.13
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes