Information card for entry 2217331

Structure parameters

• Chemical name: tetra-μ-aqua-octaaquabis(μ-4-chloropyridine-2,6-dicarboxylato)bis(4- chloropyridine-2,6-dicarboxylato)tricobalt(III)disodium(I) bis[triaquabis(4-chloropyridine-2,6-dicarboxylato)cobalt(II)] hexahydrate
• Formula: C42 H60 Cl6 Co5 N6 Na2 O48
• Calculated formula: C42 H60 Cl6 Co5 N6 Na2 O48
• SMILES: C1(=O)c2cc(cc3C(=O)O[Co]45([n]23)([n]2c(C(=O)O4)cc(cc2C(=O)O5)Cl)O1)Cl.O.[Na+].O.O.O.O.[n]12c3C(=O)O[Co]2(OC(=O)c1cc(c3)Cl)([OH2])([OH2])[OH2].[Co]([OH2])([OH2])([OH2])([OH2])([OH2])[OH2].[Na+].O.O.O.O.O1[Co]2([OH2])([OH2])([OH2])[n]3c(C(=O)O2)cc(Cl)cc3C1=O.O.O.O.[Co]1234([n]5c(C(=O)O1)cc(cc5C(=O)O2)Cl)[n]1c(C(=O)O3)cc(cc1C(=O)O4)Cl
• Title of publication: Tetra-μ-aqua-octaaquabis(μ-4-chloropyridine-2,6-dicarboxylato)bis(4-chloropyridine-2,6-dicarboxylato)tricobalt(II)disodium(I) bis[triaquabis(4-chloropyridine-2,6-dicarboxylato)cobalt(II)] hexahydrate
• Authors of publication: Moody, LaMaryet; Balof, Shawna; Smith, Shanika; Rambaran, Varma H.; VanDerveer, Don; Holder, Alvin A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 1
• Pages of publication: m262 - m263
• a: 9.1539 ± 0.0018 Å
• b: 14.475 ± 0.003 Å
• c: 15.476 ± 0.003 Å
• α: 62.54 ± 0.03°
• β: 83.32 ± 0.03°
• γ: 80.19 ± 0.03°
• Cell volume: 1791.3 ± 0.8 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.051
• Residual factor for significantly intense reflections: 0.0337
• Weighted residual factors for significantly intense reflections: 0.0765
• Weighted residual factors for all reflections included in the refinement: 0.0856
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes