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Information card for entry 7054318
Preview
| Coordinates | 7054318.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C54 H71 B N12 Ni2 O6 |
|---|---|
| Calculated formula | C54 H71 B N12 Ni2 O6 |
| SMILES | [Ni]12345[n]6ccccc6C(=[N]1O[Ni]16(O[N]2=C(c2[n]3cccc2)N)(O[N]5=C(c2[n]4cccc2)N)[N]2(CC[N]6(C)CC[N]1(CC2)C)C)N.c1([B-](c2ccccc2)(c2ccccc2)c2ccccc2)ccccc1.OC.OC.OC |
| 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 | 9.1157 ± 0.0018 Å |
| b | 30.055 ± 0.006 Å |
| c | 21.282 ± 0.004 Å |
| α | 90° |
| β | 93.25 ± 0.03° |
| γ | 90° |
| Cell volume | 5821 ± 2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.0862 |
| Residual factor for significantly intense reflections | 0.0561 |
| Weighted residual factors for significantly intense reflections | 0.1593 |
| Weighted residual factors for all reflections included in the refinement | 0.1804 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.051 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 198676 (current) | 2017-07-12 | cif/7/ (antanas@echidna.ibt.lt) Marking attached hydrogen atoms in entries 7000866, 7000871, 7000892, 7002908, 7004146, 7024361, 7024786, 7024816, 7025388, 7027036, 7028337, 7030823, 7031162, 7031177, 7031579, 7032669, 7033030, 7033031, 7033032, 7033033, 7033034, 7033035, 7052437, 7054318, 7228635. |
7054318.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. |
7054318.cif |
| 124856 | 2014-10-06 | cif/ Updating files of 7054316, 7054317, 7054318, 7054319, 7054320 Original log message: Adding full bibliography for 7054316--7054320.cif. |
7054318.cif |
| 121523 | 2014-08-07 | cif/ Adding structures of 7054316, 7054317, 7054318, 7054319 via cif-deposit CGI script. |
7054318.cif |
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Users of the data should acknowledge the original authors of the
structural data.