Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4506694
Preview
| Coordinates | 4506694.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C20 H22 Mn N4 O7 |
|---|---|
| Calculated formula | C20 H22 Mn N4 O7 |
| SMILES | [Mn]1(OC(=O)C(C(=O)O1)Cc1ccccc1)([n]1ccc(cc1)N=Nc1ccncc1)([OH2])([OH2])[OH2] |
| Title of publication | Pillaring Role of 4,4′-Azobis(pyridine) in Substituted Malonate-Containing Manganese(II) Complexes: Syntheses, Crystal Structures, and Magnetic Properties |
| Authors of publication | Déniz, Mariadel; Hernández-Rodríguez, Irene; Pasán, Jorge; Fabelo, Oscar; Cañadillas-Delgado, Laura; Yuste, Consuelo; Julve, Miguel; Lloret, Francesc; Ruiz-Pérez, Catalina |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2012 |
| Journal volume | 12 |
| Journal issue | 9 |
| Pages of publication | 4505 |
| a | 5.939 ± 0.0012 Å |
| b | 10.612 ± 0.002 Å |
| c | 16.723 ± 0.003 Å |
| α | 80.24 ± 0.03° |
| β | 89.46 ± 0.03° |
| γ | 84.87 ± 0.03° |
| Cell volume | 1034.5 ± 0.4 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0683 |
| Residual factor for significantly intense reflections | 0.067 |
| Weighted residual factors for significantly intense reflections | 0.184 |
| Weighted residual factors for all reflections included in the refinement | 0.1855 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.047 |
| Diffraction radiation wavelength | 0.738 Å |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179602 (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 4/50/66. |
4506694.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4506694.cif |
| 71424 | 2013-01-19 | cif/ Correcting misattributed bibliographies in the CIFs deposited yesterday by me. |
4506694.cif |
| 71420 | 2013-01-18 | cif/ Adding structures of 4506694 via cif-deposit CGI script. |
4506694.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.