Information card for entry 2014336

Structure parameters

• Common name: [Cu(phen)~3~][Hg~2~I~6~] DMSO H~2~O
• Chemical name: Tris(1,10-phenanthroline)copper(II) di-μ-iodo-bis(diiodomercurate) dimethyl sulfoxide monohydrate
• Formula: C38 H32 Cu Hg2 I6 N6 O2 S
• Calculated formula: C38 H31 Cu Hg2 I6 N6 O2 S
• SMILES: [Hg](I)(I)([I]1)[I][Hg]1(I)I.[Cu]123([n]4cccc5ccc6ccc[n]1c6c45)([n]1cccc4ccc5ccc[n]2c5c14)[n]1cccc2ccc4ccc[n]3c4c12.S(C)(C)=O.O
• Title of publication: Tris(1,10-phenanthroline)copper(II) di-μ-iodo-bis(diiodomercurate) dimethyl sulfoxide monohydrate
• Authors of publication: Oh, Myeong-Jin; Lee, Yong-Min; Lee, Seung Jae; Kang, Sung Kwon; Choi, Sung-Nak
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 2
• Pages of publication: m51 - m53
• a: 12.6628 ± 0.001 Å
• b: 18.8367 ± 0.0015 Å
• c: 20.138 ± 0.0016 Å
• α: 90°
• β: 95.789 ± 0.001°
• γ: 90°
• Cell volume: 4778.9 ± 0.7 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.085
• Residual factor for significantly intense reflections: 0.0411
• Weighted residual factors for significantly intense reflections: 0.08
• Weighted residual factors for all reflections included in the refinement: 0.0943
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes