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Information card for entry 4072249
Preview
| Coordinates | 4072249.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C36 H40 Fe N4 O |
|---|---|
| Calculated formula | C36 H40 Fe N4 O |
| SMILES | [cH]12[cH]3[cH]4[cH]5[c]1(CCCc1c(n[nH]c1c1ccccc1)C)[Fe]16782345[cH]2[cH]1[cH]6[cH]7[c]82CCCc1c(n[nH]c1c1ccccc1)C.O |
| Title of publication | A Toluene Guest in a Poly(heteronuclear) Complex Host of Ferrocenyl−(CH2)2-Bridged Bis(pyrazole) |
| Authors of publication | Tan, Weiqiang; Yu, Zhengkun; He, Wei; Wang, Liandi; Sun, Jie; Chen, Jinzhu |
| Journal of publication | Organometallics |
| Year of publication | 2008 |
| Journal volume | 27 |
| Journal issue | 19 |
| Pages of publication | 4833 |
| a | 36.66 ± 0.004 Å |
| b | 9.5881 ± 0.0011 Å |
| c | 8.6187 ± 0.001 Å |
| α | 90° |
| β | 92.467 ± 0.002° |
| γ | 90° |
| Cell volume | 3026.7 ± 0.6 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0671 |
| Residual factor for significantly intense reflections | 0.0489 |
| Weighted residual factors for significantly intense reflections | 0.1153 |
| Weighted residual factors for all reflections included in the refinement | 0.1216 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.934 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178611 (current) | 2016-03-21 | cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/22. |
4072249.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). |
4072249.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4072249.cif |
| 47256 | 2012-03-23 | cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories. |
4072249.cif |
| 44306 | 2012-03-15 | ../uploads/cif-deposit/cod/cif Adding structures of 4072248, 4072249, 4072250, 4072251, 4072252 via cif-deposit CGI script. |
4072249.cif |
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Users of the data should acknowledge the original authors of the
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