Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1512613
Preview
| Coordinates | 1512613.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C16 H29 Cl2 N5 O8 Zn |
|---|---|
| Calculated formula | C16 H29 Cl2 N5 O8 Zn |
| SMILES | [Zn]1234[N]5(CCC[NH]1CC[NH]2CCC[NH]3CC5)Cc1[n]4cccc1.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-] |
| Title of publication | Investigation of metal cyclam complexes as potential catalysts for the production of dimethyl carbonate |
| Authors of publication | Constantine A. Stewart; Diane A. Dickie; Richard A. Kemp |
| Journal of publication | Inorganica Chimica Acta |
| Year of publication | 2012 |
| Journal volume | 392 |
| Pages of publication | 268 - 276 |
| a | 10.2173 ± 0.0004 Å |
| b | 15.8808 ± 0.0007 Å |
| c | 14.6819 ± 0.0006 Å |
| α | 90° |
| β | 97.263 ± 0.002° |
| γ | 90° |
| Cell volume | 2363.15 ± 0.17 Å3 |
| Cell temperature | 228 ± 2 K |
| Ambient diffraction temperature | 228 ± 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 | 0.0943 |
| Residual factor for significantly intense reflections | 0.057 |
| Weighted residual factors for significantly intense reflections | 0.1598 |
| Weighted residual factors for all reflections included in the refinement | 0.1879 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.034 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 288505 (current) | 2023-12-22 | Corrected misspelt data names in multiple entries using the 'cif_correct_tags' program and a data name replacement file from cod-tools revision 9880. This change affected only the misspelt variants of the '_iucr_refine_instructions_details' data name. |
1512613.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1512613.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1512613.cif |
| 89862 | 2013-11-14 | cif/ Adding structures of 1512613 via cif-deposit CGI script. |
1512613.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.