Information card for entry 7029034

Structure parameters

• Formula: C36 H120 As10 Cu2 N24 Ni4 S18
• Calculated formula: C36 H120 As10 Cu2 N24 Ni4 S18
• SMILES: [C@@H]1(C[NH2][Ni]23([NH2]1)([NH2][C@H](C[NH2]2)C)[NH2]C[C@@H]([NH2]3)C)C.[NH2]1C[C@H]([NH2][Ni]231([NH2][C@H](C)C[NH2]2)[NH2]C[C@H]([NH2]3)C)C.[S-][As]1S[As]2S[Cu](S[As]2S1)S[As]1S[As]([S-])S[As](S[Cu]2S[As]3S[As]([S-])S[As]3S2)S[As](S1)[S-].[C@H]1(C[NH2][Ni]23([NH2]1)([NH2][C@@H](C[NH2]2)C)[NH2]C[C@@H](C)[NH2]3)C.[NH2]1C[C@@H]([NH2][Ni]231([NH2][C@@H](C)C[NH2]2)[NH2]C[C@H](C)[NH2]3)C
• Title of publication: [Ni(dap)3]4[As10Cu2S18]: a new thioarsenate containing the rare [As3CuS6] cluster with mixed-valence As(2+)/As(3+) ions.
• Authors of publication: Liu, Xing; Zhou, Jian; An, Litao; Bian, Guo-Qing; Zhao, Rongqing; Mo, Zongwen
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 8
• Pages of publication: 3055 - 3058
• a: 34.03 ± 0.02 Å
• b: 11.901 ± 0.008 Å
• c: 23.495 ± 0.016 Å
• α: 90°
• β: 94.843 ± 0.008°
• γ: 90°
• Cell volume: 9481 ± 11 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0746
• Residual factor for significantly intense reflections: 0.0396
• Weighted residual factors for significantly intense reflections: 0.0839
• Weighted residual factors for all reflections included in the refinement: 0.0951
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No