Information card for entry 7221760

Structure parameters

• Chemical name: [Na6(H2O)12Ce2(dipic)6]?21H2O
• Formula: C21 H45 Ce N3 Na3 O30
• Calculated formula: C21 H9 Ce N3 Na3 O31.5
• SMILES: [Ce]123456([n]7c(C(=O)O1)cccc7C(=O)O4)([n]1c(C(=O)O2)cccc1C(=O)O5)[n]1c(C(=O)O3)cccc1C(=O)O6.O.O.O.[Na+].O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.[Na+].[Na+]
• Title of publication: Spherical octanuclear clusters in a Na–Ln–dipic system – encapsulation of a nitrate ion and incorporation of water nonamers and dodecamers
• Authors of publication: Elahi, Syed Meheboob; Rajasekharan, M. V.
• Journal of publication: CrystEngComm
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 37
• Pages of publication: 7191
• a: 15.4098 ± 0.0006 Å
• b: 15.4098 ± 0.0006 Å
• c: 55.88 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 11491.6 ± 1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 167
• Hermann-Mauguin space group symbol: R -3 c :H
• Hall space group symbol: -R 3 2"c
• Residual factor for all reflections: 0.1121
• Residual factor for significantly intense reflections: 0.1037
• Weighted residual factors for significantly intense reflections: 0.3783
• Weighted residual factors for all reflections included in the refinement: 0.4227
• Goodness-of-fit parameter for all reflections included in the refinement: 2.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No