Information card for entry 8102774

Structure parameters

• Chemical name: Poly{[tetrahydratebis(<i>μ</i>-benzene-1,3,5-tricarboxylato-<i>κ</i>O)\ [<i>μ^2^</i>-<i>N</i>,<i>N</i>'-bis(3-pyridylmethylamino)butane-\ <i>κ^2^</i>N:N']bisnickel(II)] trihydrate}, {[Ni~2~(C~9~H~4~O~6~)~2~(C~16~H~22~N~4~)(H~2~O)~6~].1.5H~2~O}
• Formula: C68 H90 N8 Ni4 O39
• Calculated formula: C68 H66 N8 Ni4 O39
• Title of publication: Crystal structure of hexaaquabis(hydrogen m-benzene-1,3,5-tricarboxylato-kO)-[m2-N,N'-bis(3-pyridylmethylamino)butane-k2N:N']dinickel(II) sesquihydrate, Ni2(H2O)6(C9H4O6)2(C16H22N4) · 1.5H2O
• Authors of publication: Li-Jing Fan; Ying-Ying Liu
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2010
• Journal volume: 225
• Journal issue: 3
• Pages of publication: 535
• a: 11.9487 ± 0.0006 Å
• b: 12.0469 ± 0.0006 Å
• c: 14.9025 ± 0.0005 Å
• α: 97.406 ± 0.004°
• β: 102.509 ± 0.004°
• γ: 107.112 ± 0.004°
• Cell volume: 1958.39 ± 0.17 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1084
• Residual factor for significantly intense reflections: 0.0524
• Weighted residual factors for significantly intense reflections: 0.1217
• Weighted residual factors for all reflections included in the refinement: 0.1339
• Goodness-of-fit parameter for all reflections included in the refinement: 0.926
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No