Information card for entry 7033898

Structure parameters

• Formula: C54 H74 Co2 N4 O14 P2
• Calculated formula: C54 H74 Co2 N4 O14 P2
• SMILES: c1(c(cccc1C(C)C)C(C)C)OP1(=O)O[Co]2([n]3cccc4ccc5ccc[n]2c5c34)(OP(=O)(O[Co]2([n]3cccc4ccc5ccc[n]2c5c34)(O1)([OH]C)[OH]C)Oc1c(cccc1C(C)C)C(C)C)([OH]C)[OH]C.OC.OC
• Title of publication: Discrete and polymeric cobalt organophosphates: isolation of a 3-D cobalt phosphate framework exhibiting selective CO2 capture.
• Authors of publication: Gupta, Sandeep K.; Kuppuswamy, Subramaniam; Walsh, James P. S.; McInnes, Eric J. L.; Murugavel, Ramaswamy
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 12
• Pages of publication: 5587 - 5601
• a: 11.3601 ± 0.0005 Å
• b: 23.5841 ± 0.0011 Å
• c: 11.9974 ± 0.0005 Å
• α: 90°
• β: 115.741 ± 0.005°
• γ: 90°
• Cell volume: 2895.3 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• 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: 0.0551
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for significantly intense reflections: 0.069
• Weighted residual factors for all reflections included in the refinement: 0.0765
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No