Information card for entry 7103710

Structure parameters

• Formula: C82 H106 Cd4 Cl4 Fe6 O P2 Se6
• Calculated formula: C82 H106 Cd4 Cl4 Fe6 O P2 Se6
• SMILES: [Cd]12(Cl)[Se]([Cd]3(Cl)[Se]([Cd](Cl)([Se]1[c]14[cH]5[Fe]6789%10%111([cH]5[cH]6[cH]47)[cH]1[cH]8[cH]9[cH]%10[cH]%111)[Se]([Cd](Cl)([Se]2[c]12[cH]4[Fe]56789%101([cH]4[cH]5[cH]26)[cH]1[cH]7[cH]8[cH]9[cH]%101)[Se]3[c]12[Fe]3456789([cH]1[cH]3[cH]4[cH]25)[cH]1[cH]6[cH]7[cH]8[cH]91)[c]12[cH]3[Fe]4567891([cH]3[cH]4[cH]25)[cH]1[cH]6[cH]7[cH]8[cH]91)[c]12[cH]3[Fe]4567891([cH]2[cH]4[cH]35)[cH]1[cH]6[cH]7[cH]8[cH]91)[c]12[cH]3[Fe]4567891([cH]2[cH]4[cH]35)[cH]1[cH]9[cH]8[cH]7[cH]61.[PH+](CCC)(CCC)CCC.[PH+](CCC)(CCC)CCC.O1CCCC1
• Title of publication: Functionalizing the surface of II‒VI clusters: redox active centres on the adamantoid complex [Cd~4~Cl~4~{μ-(SeC~5~H~4~)Fe(C~5~H~5~)}~6~]^2-^
• Authors of publication: Lebold, Terry P.; Stringle, Donald L. B.; Workentin, Mark S.; Corrigan, John F.
• Journal of publication: Chemical Communications (Cambridge, United Kingdom)
• Year of publication: 2003
• Journal issue: 12
• Pages of publication: 1398 - 1399
• a: 14.8446 ± 0.0002 Å
• b: 15.0614 ± 0.0002 Å
• c: 20.9175 ± 0.0003 Å
• α: 84.0927 ± 0.0004°
• β: 83.5737 ± 0.0004°
• γ: 88.3638 ± 0.0005°
• Cell volume: 4621.99 ± 0.11 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1002
• Residual factor for significantly intense reflections: 0.0525
• Weighted residual factors for significantly intense reflections: 0.135
• Weighted residual factors for all reflections included in the refinement: 0.1582
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No