Information card for entry 4075729

Structure parameters

• Formula: C250 H215 Cu40 Fe8 O2 P9 Se28
• Calculated formula: C250 H215 Cu40 Fe8 O2 P9 Se28
• SMILES: [Se]123[Cu]45([Se]678[Cu]9%10%11%12%13[Se]%14%15%16[Cu]%17%18([Se]%19%20[Cu]%21%22%23[Se]%24([Cu]%25%26([Se]%27%28%29[Cu]%30%31%32[Se]%33%21[Cu]%21%34%35%36%23%31[Se]%23([Cu]%31%37%38%34[Se]%34[Cu]%39%40%41%14%17%37[Se]%14([Cu]%17%37([Se]%42([Cu]%43%44%45%11%16[Cu]%11%16%46%47%48%49%50%40[Se]%40%51%31[Cu]%31%52%41%14%37%43%47[Se]%14%37%17[Cu]%17%41%43%47%44%31[Se]%31%449%11[Cu]9%11%53%54%55%49[Se]%49%21%16([Cu]%10%15%18%19%22%39%46)[Cu]%10%15%16%18%36%38%48%40[Se]%19%21%22[Cu]%32%35%23%10([Se]%30[c]%10%23[cH]%30[Fe]%32%35%36%38%39%40%10([cH]%10%29[cH]%32[cH]%35[cH]%36[cH]%38%10)[cH]%23[cH]%39[cH]%30%40)[Cu]%10%27%15%19[Cu]%15%19%23%26%28%11[Se]%11%25[Cu]%25%267%23([Se]7([Cu]%23%27%28%29%54%25[Se]9%15[Cu]9%15%25%53%18%22%10[Se]%10%18%22%30[Cu]%16%219([Cu]9%50%51%52%17%10[Cu]%10%16%17%31%55%27%15%18[Se]%15%18%23[Cu]%21%23%27%31%32%41%10[Se]%10%35%36[Cu]%381%42%45[Cu]12([Se]2%394[Cu]58%13%44%26%28[Cu]4%21%10%3812[Cu]125%31%36[Se]8([Cu]7%39([Cu]%29%15458)[P](c4ccccc4)(c4ccccc4)c4ccccc4)[c]45[cH]7[Fe]8%10%13%15%21%264([cH]5[cH]8[cH]7%10)[c]4([cH]%13[cH]%15[cH]%21[cH]%264)[Se]41[Cu]15%322[Se]2[Cu]%14%43%229%16%23([Cu]%37%47%27%351[Se]([Cu]45[P](c1ccccc1)(c1ccccc1)c1ccccc1)[c]14[Fe]5789%10%13%14([cH]1[cH]5[cH]7[cH]48)[cH]12[cH]9[cH]%10[cH]%13[cH]%141)[Cu]%25%30%17%18[P](c1ccccc1)(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1)[c]12[cH]4[Fe]5789%10%131([cH]2[cH]5[cH]47)[cH]1%11[cH]8[cH]9[cH]%10[cH]%131)[Cu]6%12%24%49%19)[c]12[cH]4[Fe]56789%101([cH]13[cH]5[cH]6[cH]7[cH]81)[cH]2[cH]9[cH]4%10)[P](c1ccccc1)(c1ccccc1)c1ccccc1)[c]12[Fe]3456789([cH]1[cH]3[cH]4[cH]25)[cH]1%34[cH]6[cH]7[cH]8[cH]91)[c]12[cH]3[Fe]4567891([c]1%33[cH]4[cH]5[cH]6[cH]71)[cH]2[cH]8[cH]39)[P](c1ccccc1)(c1ccccc1)c1ccccc1)[c]12[cH]3[Fe]4567891([c]1%20[cH]7[cH]6[cH]5[cH]41)[cH]2[cH]8[cH]39)[P](c1ccccc1)(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1.O1CCCC1.O1CCCC1
• Title of publication: Ferrocenyl-Passivated Nanoclusters: Synthesis of [Cu20Se6(Se2fc)4(PR2R‘)10] and [Cu40Se12(Se2fc)8(PPh3)9]
• Authors of publication: Wallbank, Andrew I.; Borecki, Aneta; Taylor, Nicholas J.; Corrigan, John F.
• Journal of publication: Organometallics
• Year of publication: 2005
• Journal volume: 24
• Journal issue: 5
• Pages of publication: 788
• a: 21.1482 ± 0.0003 Å
• b: 29.3806 ± 0.0005 Å
• c: 49.789 ± 0.008 Å
• α: 90°
• β: 95.435 ± 0.001°
• γ: 90°
• Cell volume: 30797 ± 5 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.11
• Residual factor for significantly intense reflections: 0.0563
• Weighted residual factors for significantly intense reflections: 0.1866
• Weighted residual factors for all reflections included in the refinement: 0.2061
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No