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Information card for entry 7111999
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| Coordinates | 7111999.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | 3 |
|---|---|
| Chemical name | (Et4N)2[(triphosRe(CN)3)2(Dy(NO3)3)3]?4CH3CN |
| Formula | C112 H130 Dy3 N21 O27 P6 Re2 |
| Calculated formula | C112 H130 Dy3 N21 O27 P6 Re2 |
| SMILES | C1#[N][Dy]234567([O]=N8[O]5[Dy]59%10%11%12([N]#C[Re]%13%141(C#[N][Dy]1%15%16%17([O]2N(=[O]6)=[O]%16)([N]#C[Re]26(C#[N]%10)(C#[N]4)[P](c4ccccc4)(c4ccccc4)CC(C)(C[P]2(c2ccccc2)c2ccccc2)C[P]6(c2ccccc2)c2ccccc2)(ON(=[O]%15)=O)([O]%11N(=[O]1)=[O]%12)ON(=[O]%17)=O)[P](c1ccccc1)(c1ccccc1)CC(C)(C[P]%14(c1ccccc1)c1ccccc1)C[P]%13(c1ccccc1)c1ccccc1)([O]=8)(ON(=[O]5)=O)ON(=[O]9)=O)(ON(=[O]3)=O)[O]=[N](=O)O7.[N+](CC)(CC)(CC)CC.CC#N.CC#N.[N+](CC)(CC)(CC)CC.CC#N.CC#N |
| Title of publication | Trigonal bipyramidal 5d-4f molecules with SMM behavior |
| Authors of publication | Mohamed R. Saber; Kim R. Dunbar |
| Journal of publication | Chem.Commun. |
| Year of publication | 2014 |
| Journal volume | 50 |
| Pages of publication | 2177 |
| a | 36.167 ± 0.007 Å |
| b | 13.819 ± 0.003 Å |
| c | 26.339 ± 0.005 Å |
| α | 90° |
| β | 104.08 ± 0.03° |
| γ | 90° |
| Cell volume | 12769 ± 5 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0814 |
| Residual factor for significantly intense reflections | 0.052 |
| Weighted residual factors for significantly intense reflections | 0.1308 |
| Weighted residual factors for all reflections included in the refinement | 0.1563 |
| 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 | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180233 (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 7/11/19. |
7111999.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7111999.cif |
| 103205 | 2014-02-27 | cif/ Adding structures of 7111997, 7111998, 7111999 via cif-deposit CGI script. |
7111999.cif |
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Users of the data should acknowledge the original authors of the
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