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Information card for entry 7112998
Preview
| Coordinates | 7112998.cif |
|---|---|
| Original paper (by DOI) | HTML |
| 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 | 29.9058 ± 0.0005 Å |
| b | 29.9058 ± 0.0005 Å |
| c | 29.9058 ± 0.0005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 26746.5 ± 0.8 Å3 |
| Cell temperature | 153 ± 1 K |
| Ambient diffraction temperature | 153 ± 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 | 0.0583 |
| Residual factor for significantly intense reflections | 0.0354 |
| Weighted residual factors for significantly intense reflections | 0.0934 |
| Weighted residual factors for all reflections included in the refinement | 0.1785 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.159 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180243 (current) | 2016-03-26 | cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/29. |
7112998.cif |
| 112202 | 2014-04-30 | cif/ Adding structures of 7112996, 7112997, 7112998, 7112999, 7113000, 7113001, 7113002, 7113003, 7113004, 7113005, 7113006, 7113007, 7113008, 7113009, 7113010, 7113011 via cif-deposit CGI script. |
7112998.cif |
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Users of the data should acknowledge the original authors of the
structural data.