Information card for entry 2233661

Structure parameters

• Chemical name: <i>catena</i>-poly[[aqua(1,10-phenanthroline- κ^2^<i>N</i>,<i>N</i>')nickel(II)]-μ-fumarato-κ^2^<i>O</i>:<i>O</i>'- [aqua(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')nickel(II)]-μ-fumarato- κ^4^<i>O</i>,<i>O</i>':<i>O</i>'',<i>O</i>''']
• Formula: C16 H12 N2 Ni O5
• Calculated formula: C16 H12 N2 Ni O5
• SMILES: [Ni]12([OH2])([n]3cccc4ccc5ccc[n]2c5c34)([O]=C(O1)/C=C/C1=[O][Ni]2([OH2])(O1)[n]1cccc3ccc4ccc[n]2c4c13)OC(=O)/C=C/C(=O)O[Ni]12([OH2])([n]3cccc4ccc5ccc[n]2c5c34)([O]=C(O1)/C=C/C1=[O][Ni]2([OH2])(O1)[n]1cccc3ccc4ccc[n]2c4c13)OC(=O)/C=C/C(=O)[O-]
• Title of publication: The chain structure of [Ni(C~4~H~2~O~4~)(C~12~H~8~N~2~)(H~2~O)]~<i>n~</i> with different types of fumarate bridging
• Authors of publication: Uhrinová, Anna; Kuchár, Juraj; Černák, Juraj
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 2
• Pages of publication: m92 - m93
• a: 7.8998 ± 0.0004 Å
• b: 9.8238 ± 0.0005 Å
• c: 11.3815 ± 0.0008 Å
• α: 68.677 ± 0.006°
• β: 70.141 ± 0.006°
• γ: 89.655 ± 0.005°
• Cell volume: 766.89 ± 0.09 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0236
• Residual factor for significantly intense reflections: 0.0216
• Weighted residual factors for significantly intense reflections: 0.0563
• Weighted residual factors for all reflections included in the refinement: 0.0574
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes