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Information card for entry 4500102
Preview
| Coordinates | 4500102.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C94 H80 N2 S15 Zn8 |
|---|---|
| Calculated formula | C94 H80 N2 S15 Zn8 |
| SMILES | [Zn]12(Sc3ccccc3)[S]([Zn]34[S]([Zn]5([S]([Zn]6([S]2c2ccccc2)[S]([Zn]2([S]([Zn]7([S]1c1ccccc1)[S]([Zn]([S]3c1ccccc1)([S]([Zn]([S]2c1ccccc1)([S]5c1ccccc1)S467)c1ccccc1)[n]1ccccc1)c1ccccc1)c1ccccc1)[n]1ccccc1)c1ccccc1)c1ccccc1)Sc1ccccc1)c1ccccc1)c1ccccc1 |
| Title of publication | Observation of in Situ Ligand Reactions during the Assembly of Crystalline Zn−S Clusters |
| Authors of publication | Xie, Jingli; Batten, Stuart R.; Zou, Yang; Ren, Xiaoming |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2011 |
| Journal volume | 11 |
| Journal issue | 1 |
| Pages of publication | 16 |
| a | 22.2229 ± 0.0011 Å |
| b | 16.1021 ± 0.0008 Å |
| c | 26.9252 ± 0.0014 Å |
| α | 90° |
| β | 90.062 ± 0.001° |
| γ | 90° |
| Cell volume | 9634.8 ± 0.8 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 9 |
| Hermann-Mauguin space group symbol | C 1 c 1 |
| Hall space group symbol | C -2yc |
| Residual factor for all reflections | 0.0654 |
| Residual factor for significantly intense reflections | 0.0543 |
| Weighted residual factors for significantly intense reflections | 0.1367 |
| Weighted residual factors for all reflections included in the refinement | 0.1455 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.021 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179532 (current) | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/01. |
4500102.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4500102.cif |
| 34398 | 2012-02-25 | cif/4/50/ Moving all 45001??.cif files to subdirectory 01/ where they belong. |
4500102.cif |
| 34345 | 2012-02-25 | ../uploads/cif-deposit/cod/cif Adding structures of 4500102, 4500103, 4500104, 4500105, 4500106, 4500107 via cif-deposit CGI script. |
4500102.cif |
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Users of the data should acknowledge the original authors of the
structural data.