Information card for entry 7101894

Structure parameters

• Formula: C16 H14 Cu4 N12 Na4 O23
• Calculated formula: C16 Cu4 N12 Na4 O23
• SMILES: C1(=O)c2c3C(=O)O[Cu]45([n]3[n]([Na]367)n2[Cu]2(O1)([OH2])[n]1c(c8C(=O)O[Cu]9([n]%10c(c%11C(=O)O[Cu]%12(n%11[n]3%10)([n]3[n]6n4c(C(=O)O5)c3C(=O)O%12)[OH2])C(=O)O9)(n8[n]17)[OH2])C(=O)O2)[OH2].[Na+].[Na+].[Na+].O.O.O
• Title of publication: A novel three-dimensional heterometallic compound: templated assembly of the unprecedented planar "Na⊂[Cu4]" metalloporphyrin-like subunits
• Authors of publication: Yue, Yan-Feng; Wang, Bing-Wu; Gao, En-Qing; Fang, Chen-Jie; He, Cheng; Yan, Chun-Hua
• Journal of publication: Chemical Communications (Cambridge, United Kingdom)
• Year of publication: 2007
• Journal issue: 20
• Pages of publication: 2034 - 2036
• a: 8.7558 ± 0.0001 Å
• b: 16.6604 ± 0.0003 Å
• c: 21.5919 ± 0.0004 Å
• α: 90°
• β: 99.6544 ± 0.0007°
• γ: 90°
• Cell volume: 3105.11 ± 0.09 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0734
• Residual factor for significantly intense reflections: 0.0347
• Weighted residual factors for significantly intense reflections: 0.097
• Weighted residual factors for all reflections included in the refinement: 0.1054
• Goodness-of-fit parameter for all reflections included in the refinement: 0.996
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No