Information card for entry 7202002

Structure parameters

• Formula: C22 H28 Cl2 N6 Ni O13
• Calculated formula: C22 H28 Cl2 N6 Ni O13
• SMILES: [Ni]([n]1cc(ccc1)/C=C/c1ccncn1)([n]1cc(ccc1)/C=C/c1ccncn1)([OH2])([OH2])([OH2])[OH2].O.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
• Title of publication: Supramolecular architectures based on transition metal complexes with 1-(3-pyridyl)-2-(4′-pyrimidyl)ethene
• Authors of publication: Liu, Na; Wang, Yan-Qin; Gao, En-Qing; Chen, Zhen-Xia; Weng, Lin-Hong
• Journal of publication: CrystEngComm
• Year of publication: 2008
• Journal volume: 10
• Journal issue: 7
• Pages of publication: 915
• a: 7.9455 ± 0.0006 Å
• b: 13.9534 ± 0.0011 Å
• c: 14.0967 ± 0.0011 Å
• α: 102.465 ± 0.002°
• β: 94.739 ± 0.002°
• γ: 102.729 ± 0.002°
• Cell volume: 1474.5 ± 0.2 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1176
• Residual factor for significantly intense reflections: 0.0608
• Weighted residual factors for significantly intense reflections: 0.1545
• Weighted residual factors for all reflections included in the refinement: 0.1799
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No