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Information card for entry 7054320
Preview
| Coordinates | 7054320.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C27 H34 B Br3 F4 N9 Ni2 O3 |
|---|---|
| Calculated formula | C27 H34 B Br3 F4 N9 Ni2 O3 |
| SMILES | [B](F)(F)(F)[F-].[n]12c(cccc1Br)C=[N]1[Ni]3452[n]2c(cccc2Br)C=[N]5O[Ni]25([N]6(CC[N]2(CC[N]5(C)CC6)C)C)(O[N]4=Cc2[n]3c(Br)ccc2)O1 |
| Title of publication | Ferromagnetic versus antiferromagnetic exchange in oximato-bridged nickel(ii) complexes |
| Authors of publication | An, Guang-Yu; Wang, Hong-Bo; Cui, Ai-Li; Kou, Hui-Zhong |
| Journal of publication | New J. Chem. |
| Year of publication | 2014 |
| Journal volume | 38 |
| Journal issue | 10 |
| Pages of publication | 5037 |
| a | 12.5179 ± 0.0004 Å |
| b | 12.1239 ± 0.0004 Å |
| c | 22.749 ± 0.0007 Å |
| α | 90° |
| β | 93.339 ± 0.001° |
| γ | 90° |
| Cell volume | 3446.66 ± 0.19 Å3 |
| Cell temperature | 153 ± 2 K |
| Ambient diffraction temperature | 153 ± 2 K |
| Number of distinct elements | 8 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0457 |
| Residual factor for significantly intense reflections | 0.0357 |
| Weighted residual factors for significantly intense reflections | 0.0857 |
| Weighted residual factors for all reflections included in the refinement | 0.0912 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.012 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 206958 (current) | 2018-03-15 | Fixing many Z values and formulae detected when treating files that initially displayed Z' < 1 |
7054320.cif |
| 180097 | 2016-03-26 | cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/43. |
7054320.cif |
| 124856 | 2014-10-06 | cif/ Updating files of 7054316, 7054317, 7054318, 7054319, 7054320 Original log message: Adding full bibliography for 7054316--7054320.cif. |
7054320.cif |
| 121524 | 2014-08-07 | cif/ Adding structures of 7054320 via cif-deposit CGI script. |
7054320.cif |
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Users of the data should acknowledge the original authors of the
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