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Information card for entry 4501705
Preview
| Coordinates | 4501705.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C205 H166 N60 Ni8 O54 S4 |
|---|---|
| Calculated formula | C205 H164 N60 Ni8 O54 S4 |
| Title of publication | Solvent-Mediated Central Metals Transformation from a Tetranuclear NiIICage to a Decanuclear CuII“Pocket” |
| Authors of publication | Pan, Fangfang; Wu, Jie; Hou, Hongwei; Fan, Yaoting |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2010 |
| Journal volume | 10 |
| Journal issue | 9 |
| Pages of publication | 3835 |
| a | 17.705 ± 0.004 Å |
| b | 20.974 ± 0.004 Å |
| c | 21.846 ± 0.004 Å |
| α | 63.5 ± 0.03° |
| β | 74.17 ± 0.03° |
| γ | 72.38 ± 0.03° |
| Cell volume | 6829 ± 3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 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 all reflections | 0.158 |
| Residual factor for significantly intense reflections | 0.0978 |
| Weighted residual factors for significantly intense reflections | 0.2283 |
| Weighted residual factors for all reflections included in the refinement | 0.2646 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.099 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179548 (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 4/50/17. |
4501705.cif |
| 132589 | 2015-03-02 | cif/ (antanas@koala.ibt.lt) Multiple CIFs contained incorrect '_refined_diff_density_rms' tag values, consisting of the actual numerical values and a trailing substrings that were accidentaly concatinated to the end of the values. The values were malformed upon deposition due to incorrect comment markup (comments were not prefixed with a '#' symbol). The folllowing command was carried to remove the trailing substrings: find . -name *.cif | xargs perl -0777 -i -pe "s/_refine_diff_density_rms\s*\'(\d*\.\d*)\s.*/_refine_diff_density_rms \1/" After the modifications 'cif_filter' script was used on all affected CIFs and changed values were inspected manually to avoid introduction of new errors (the trailling string might not be an artifact, but a misplaced e.s.d. value or a measurement unit symbol that implies the need of numerical value conversion). |
4501705.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4501705.cif |
| 36046 | 2012-03-01 | ../uploads/cif-deposit/cod/cif Adding structures of 4501705, 4501706, 4501707 via cif-deposit CGI script. |
4501705.cif |
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Users of the data should acknowledge the original authors of the
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