Information card for entry 2234860

Structure parameters

• Chemical name: Bis(2-aminobenzothiazol-3-ium) bis(7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylato- κ^3^<i>O</i>^2^,<i>O</i>^3^,<i>O</i>^7^)nickelate(II) hexahydrate
• Formula: C30 H42 N4 Ni O16 S2
• Calculated formula: C30 H42 N4 Ni O16 S2
• SMILES: [C@@H]12[C@H]3C(=O)O[Ni]45(OC1=O)(OC(=O)[C@H]1[C@@H]6CC[C@H]([C@H]1C(=O)O4)[O]56)[O]1[C@@H]2CC[C@@H]31.c12sc([nH+]c2cccc1)N.O.c12sc([nH+]c2cccc1)N.O.O.O.O.O
• Title of publication: Bis(2-aminobenzothiazol-3-ium) bis(7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylato-κ^3^<i>O</i>^2^,<i>O</i>^3^,<i>O</i>^7^)nickelate(II) hexahydrate
• Authors of publication: Wang, Gui-Xian; Zhang, Qi-Wei; Zhang, Fan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 5
• Pages of publication: m683
• a: 6.6907 ± 0.0001 Å
• b: 10.0963 ± 0.0002 Å
• c: 13.2283 ± 0.0003 Å
• α: 90.284 ± 0.001°
• β: 91.192 ± 0.001°
• γ: 99.709 ± 0.001°
• Cell volume: 880.57 ± 0.03 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0391
• Residual factor for significantly intense reflections: 0.0319
• Weighted residual factors for significantly intense reflections: 0.0845
• Weighted residual factors for all reflections included in the refinement: 0.0887
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes