Information card for entry 1519029

Structure parameters

• Formula: C62 H156 Cl4 Cr12 P10 S16
• Calculated formula: C60 Cl4 Cr12 P10 S16
• SMILES: [Cr]1234567([Cr]89%10%11%12([Cr]%13%14%15%161([Cr]1%17%18%192([Cr]2%2038([Cr]3%131([S]%15%18)([S]%192)([S]%11%16)S12[Cr]8%11%13%15%16([Cr]%18%19%21%22%23%24([Cr]%25%26%27%288([Cr]8%29%30%31%18([Cr]%181%11%19([Cr]2%258([S]%16%27)(S%12%203)([S]%28%30)[S]%31%18)([S]%15%22)([S]%24%29)[P](CC)(CC)CC)([S]%23%26)[P](CC)(CC)CC)([S]%13%21)[P](CC)(CC)CC)[P](CC)(CC)CC)[P](CC)(CC)CC)([S]5%10)([S]7%17)[P](CC)(CC)CC)([S]6%14)[P](CC)(CC)CC)([S]49)[P](CC)(CC)CC)[P](CC)(CC)CC)[P](CC)(CC)CC.ClCCl.ClCCl
• Title of publication: Synthesis, structure, FAB mass spectrum, and magnetic property of a dodecanuclear cluster complex of chromium with hybrido ligands [Cr12S16(H)2(PEt3)10]
• Authors of publication: Kamiguchi, S.; Imoto, H.; Saito, T.; Chihara, T.
• Journal of publication: Solid State Sciences
• Year of publication: 1999
• Journal volume: 1
• Pages of publication: 497 - 508
• a: 14.697 ± 0.006 Å
• b: 14.733 ± 0.005 Å
• c: 14.238 ± 0.005 Å
• α: 96.6 ± 0.03°
• β: 109.77 ± 0.03°
• γ: 65.69 ± 0.03°
• Cell volume: 2642.9 ± 1.9 ų
• Ambient diffraction temperature: 207 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.064
• Weighted residual factors for significantly intense reflections: 0.042
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No