Information card for entry 2214690

Structure parameters

• Chemical name: (Adamantane-1,3-dicarboxylato-κO)aquabis(1,10-phenanthroline-\ κ^2^<i>N</i>,<i>N</i>')cobalt(II) tetrahydrate
• Formula: C36 H40 Co N4 O9
• Calculated formula: C36 H40 Co N4 O9
• SMILES: [Co]12(OC(=O)C34C[C@@H]5CC(C[C@H](C3)C5)(C4)C(=O)[O-])([OH2])([n]3cccc4ccc5ccc[n]1c5c34)[n]1cccc3ccc4ccc[n]2c4c13.O.O.O.O.[Co]12(OC(=O)C34C[C@H]5CC(C[C@@H](C3)C5)(C4)C(=O)[O-])([OH2])([n]3cccc4ccc5ccc[n]1c5c34)[n]1cccc3ccc4ccc[n]2c4c13.O.O.O.O
• Title of publication: (Adamantane-1,3-dicarboxylato-κ<i>O</i>)aquabis(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')cobalt(II) tetrahydrate
• Authors of publication: Zhao, Guo-Liang; Shi, Xia; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 8
• Pages of publication: m2150 - m2150
• a: 8.9902 ± 0.0002 Å
• b: 13.2497 ± 0.0002 Å
• c: 15.6671 ± 0.0002 Å
• α: 69.277 ± 0.001°
• β: 77.067 ± 0.001°
• γ: 87.328 ± 0.001°
• Cell volume: 1700.12 ± 0.05 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0565
• Residual factor for significantly intense reflections: 0.0496
• Weighted residual factors for significantly intense reflections: 0.1591
• Weighted residual factors for all reflections included in the refinement: 0.1665
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes