Information card for entry 2019488

Structure parameters

• Chemical name: <i>catena</i>-Poly[[[diaquabis(4-{[(1-phenyl-1<i>H</i>-tetrazol-5-yl)sulfanyl]methyl}benzoato-κ<i>O</i>)nickel(II)]-μ-4,4'-bipyridine-κ^2^<i>N</i>:<i>N</i>'] monohydrate]
• Formula: C40 H36 N10 Ni O7 S2
• Calculated formula: C40 H36 N10 Ni O7 S2
• SMILES: [Ni]([n]1ccc(cc1)c1ccncc1)(OC(=O)c1ccc(cc1)CSc1n(nnn1)c1ccccc1)(OC(=O)c1ccc(cc1)CSc1n(nnn1)c1ccccc1)([OH2])([OH2])[n]1ccc(cc1)c1cc[n](cc1)[Ni]([OH2])([OH2])(OC(=O)c1ccc(cc1)CSc1n(nnn1)c1ccccc1)OC(=O)c1ccc(cc1)CSc1n(nnn1)c1ccccc1.O.O
• Title of publication: A new one-dimensional nickel metal‒organic framework: <i>catena</i>-poly[[[diaquabis(4-{[(1-phenyl-1<i>H</i>-tetrazol-5-yl)sulfanyl]methyl}benzoato-κ<i>O</i>)nickel(II)]-μ-4,4'-bipyridine-κ^2^<i>N</i>:<i>N</i>'] monohydrate]
• Authors of publication: Geng, Aijing; Zhang, Qingfu; Wang, Jiajia; Zhang, Haina; Sun, Dezhi
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 3
• Pages of publication: 267 - 271
• a: 12.6931 ± 0.0011 Å
• b: 13.016 ± 0.0012 Å
• c: 14.3559 ± 0.0014 Å
• α: 103.065 ± 0.001°
• β: 112.942 ± 0.002°
• γ: 96.471 ± 0.001°
• Cell volume: 2073.6 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1068
• Residual factor for significantly intense reflections: 0.0524
• Weighted residual factors for significantly intense reflections: 0.1053
• Weighted residual factors for all reflections included in the refinement: 0.1199
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes