Information card for entry 2015431

Structure parameters

• Chemical name: bis[tris(ethylenediamine)zinc] tetraiodocadmate diiodide
• Formula: C12 H48 Cd I6 N12 Zn2
• Calculated formula: C12 H48 Cd I6 N12 Zn2
• SMILES: C1[NH2][Zn]23([NH2]CC[NH2]3)([NH2]CC[NH2]2)[NH2]C1.[I-].[Cd](I)(I)([I-])[I-].C1[NH2][Zn]23([NH2]CC[NH2]3)([NH2]CC[NH2]2)[NH2]C1.[I-]
• Title of publication: A three-dimensional framework of bis[tris(ethylenediamine)zinc] tetraiodocadmate diiodide assisted by N—H···I hydrogen bonds
• Authors of publication: Nesterova, Oksana V.; Petrusenko, Svitlana R.; Dyakonenko, Viktoria V.; Shishkin, Oleg V.; Linert, Wolfgang
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 7
• Pages of publication: m281 - m283
• a: 14.803 ± 0.002 Å
• b: 14.803 ± 0.002 Å
• c: 16.991 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3723.2 ± 1.1 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 6
• Space group number: 122
• Hermann-Mauguin space group symbol: I -4 2 d
• Hall space group symbol: I -4 2bw
• Residual factor for all reflections: 0.0357
• Residual factor for significantly intense reflections: 0.0272
• Weighted residual factors for significantly intense reflections: 0.0607
• Weighted residual factors for all reflections included in the refinement: 0.0619
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes