Information card for entry 7113001

Structure parameters

• Chemical name: tetrakis(triphenylphosphane-μ~3~-iodo-copper(I))
• Formula: C72 H60 Cu4 I4 P4
• Calculated formula: C72 H60 Cu4 I4 P4
• SMILES: [I]12[Cu]3([I]4[Cu]1([I]1[Cu]4([P](c4ccccc4)(c4ccccc4)c4ccccc4)[I]3[Cu]21[P](c1ccccc1)(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Flexibility of cubane-like Cu4I4 framework: temperature dependence of molecular structure and luminescence thermochromism of [Cu4I4(PPh3)4] in two polymorphic crystalline states.
• Authors of publication: Kitagawa, Hakuba; Ozawa, Yoshiki; Toriumi, Koshiro
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2010
• Journal volume: 46
• Journal issue: 34
• Pages of publication: 6302 - 6304
• a: 29.7569 ± 0.0005 Å
• b: 29.7569 ± 0.0005 Å
• c: 29.7569 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 26348.9 ± 0.8 ų
• Cell temperature: 45 ± 1 K
• Ambient diffraction temperature: 45 ± 1 K
• Number of distinct elements: 5
• Space group number: 220
• Hermann-Mauguin space group symbol: I -4 3 d
• Hall space group symbol: I -4bd 2c 3
• Residual factor for all reflections: 0.0118
• Residual factor for significantly intense reflections: 0.0114
• Weighted residual factors for significantly intense reflections: 0.0288
• Weighted residual factors for all reflections included in the refinement: 0.0288
• Goodness-of-fit parameter for all reflections included in the refinement: 1.103
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.5886 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No