Information card for entry 2015600

Structure parameters

• Chemical name: catena-Poly-[bis[(1,10-phenanthroline)nickel(II)]-μ- 3,6-dicarboxycyclohexane-1,2,4,5-tetracarboxylato]
• Formula: C18 H12 N2 Ni O6
• Calculated formula: C18 H12 N2 Ni O6
• SMILES: [Ni]1234([n]5cccc6ccc7ccc[n]1c7c56)[O]=C(O2)[C@H]1[C@H](C(=O)O)[C@@H](C(=O)[O-])[C@H](C(=O)[O-])[C@@H](C(=O)O)[C@@H]1C1=[O][Ni]25(O1)([n]1cccc6ccc7ccc[n]2c7c16)[O]=C(O5)[C@H]1[C@H](C(=[O]3)O4)[C@@H](C(=O)O)[C@H](C2=[O][Ni]3(O2)[n]4cccc5ccc6ccc[n]3c6c45)[C@@H](C2=[O][Ni]3([n]4cccc5ccc6ccc[n]3c6c45)O2)[C@@H]1C(=O)O
• Title of publication: <i>catena</i>-Poly[bis[(1,10-phenanthroline)nickel(II)]-μ-3,6-dicarboxycyclohexane-1,2,4,5-tetracarboxylato]
• Authors of publication: Zhi-Feng Li; Hong-Zhen Xie; Yue-Qing Zheng
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 10
• Pages of publication: m455 - m457
• a: 22.018 ± 0.004 Å
• b: 8.96 ± 0.0018 Å
• c: 16.371 ± 0.003 Å
• α: 90°
• β: 92.49 ± 0.03°
• γ: 90°
• Cell volume: 3226.6 ± 1.1 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0515
• Residual factor for significantly intense reflections: 0.0355
• Weighted residual factors for significantly intense reflections: 0.0806
• Weighted residual factors for all reflections included in the refinement: 0.0872
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes