Information card for entry 8102766

Structure parameters

• Chemical name: bis[(triaqua-(1,12,15-triaza- 3,4:9,10-dibenzo-5,8-dioxacyclo-heptadecane-<i>κ</i>^3^N,N',N'') nickel (II)] (benzene-1,4-dicarboxylate) heptahydrate
• Formula: C48 H82 N6 Ni2 O21
• Calculated formula: C48 H76 N6 Ni2 O21
• Title of publication: Crystal structure of bis[(diaquahydroxy-(1,12,15-triaza-3,4:9,10-dibenzo-5,8-dioxacycloheptadecane-k3N,N',N'')nickel(II)] benzene-1,4-dicarboxylate heptahydrate, [Ni(H2O)2(OH)(C20H27N3O2)]2[C8H4O4] · 7H2O
• Authors of publication: Hong-Ye Bai; 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: 529
• a: 13.13 ± 0.004 Å
• b: 11.475 ± 0.003 Å
• c: 19.767 ± 0.006 Å
• α: 90°
• β: 104.445 ± 0.012°
• γ: 90°
• Cell volume: 2884.1 ± 1.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0705
• Residual factor for significantly intense reflections: 0.0543
• Weighted residual factors for significantly intense reflections: 0.1541
• Weighted residual factors for all reflections included in the refinement: 0.1654
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No