Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4319814
Preview
| Coordinates | 4319814.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C27 H44 Cu N6 Ni O7 |
|---|---|
| Calculated formula | C27 H40 Cu N6 Ni O7 |
| SMILES | [Cu]123N(C(=O)C(=O)O2)c2c([N]3=C3C(=[O]1)O[Ni]145(O3)[NH]3C(C[C@H]([NH]1CC[NH]4C(C[C@H]([NH]5CC3)C)(C)C)C)(C)C)cccc2.OC.[Cu]123N(C(=O)C(=O)O2)c2c([N]3=C3C(=[O]1)O[Ni]145(O3)[NH]3C(C[C@@H]([NH]1CC[NH]4C(C[C@@H]([NH]5CC3)C)(C)C)C)(C)C)cccc2.OC |
| Title of publication | Oxamato-Bridged Trinuclear NiIICuIINiII Complexes with Irregular Spin State Structures and a Binuclear NiIICuII Complex with an Unusual Supramolecular Structure: Crystal Structure and Magnetic Properties |
| Authors of publication | En-Qing Gao; Jin-Kui Tang; Dai-Zheng Liao; Zong-Hui Jiang; Shi-Ping Yan; Geng-Lin Wang |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2001 |
| Journal volume | 40 |
| Pages of publication | 3134 - 3140 |
| a | 12.159 ± 0.004 Å |
| b | 15.21 ± 0.005 Å |
| c | 17.271 ± 0.006 Å |
| α | 90° |
| β | 90.622 ± 0.007° |
| γ | 90° |
| Cell volume | 3193.9 ± 1.9 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/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0832 |
| Residual factor for significantly intense reflections | 0.0508 |
| Weighted residual factors for significantly intense reflections | 0.1287 |
| Weighted residual factors for all reflections included in the refinement | 0.1502 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.03 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179278 (current) | 2016-03-23 | cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/98. |
4319814.cif |
| 120093 | 2014-07-12 | Adding DOIs to range 4/31 structures. | 4319814.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4319814.cif |
| 16619 | 2011-03-25 | ../uploads/cif-deposit/cod/cif Adding structures of 4319814 via cif-deposit CGI script. |
4319814.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.