Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2240485
Preview
| Coordinates | 2240485.cif |
|---|---|
| Structure factors | 2240485.hkl |
| Original IUCr paper | HTML |
| Common name | Bis(4-acetylpyridine-κ<i>N</i>)bis(ethanol-κ<i>O</i>)bis(thiocyanato-\ κ<i>N</i>)manganese(II) |
|---|---|
| Chemical name | Bis(ethanol-κ<i>O</i>)bis[1-(pyridin-4-yl)ethan-1-one-\ κ<i>N</i>]bis(thiocyanato-κ<i>N</i>)manganese(II) |
| Formula | C20 H26 Mn N4 O4 S2 |
| Calculated formula | C20 H26 Mn N4 O4 S2 |
| SMILES | [Mn](N=C=S)(N=C=S)([n]1ccc(cc1)C(=O)C)([n]1ccc(cc1)C(=O)C)([OH]CC)[OH]CC |
| Title of publication | Crystal structure of bis(4-acetylpyridine-κ<i>N</i>)bis(ethanol-κ<i>O</i>)bis(thiocyanato-κ<i>N</i>)manganese(II) |
| Authors of publication | Werner, Julia; Jess, Inke; Näther, Christian |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 4 |
| Pages of publication | m81 - m82 |
| a | 6.9547 ± 0.0007 Å |
| b | 9.7733 ± 0.0009 Å |
| c | 10.1859 ± 0.0009 Å |
| α | 117.449 ± 0.01° |
| β | 94.978 ± 0.011° |
| γ | 93.379 ± 0.011° |
| Cell volume | 608.23 ± 0.12 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0414 |
| Residual factor for significantly intense reflections | 0.0327 |
| Weighted residual factors for significantly intense reflections | 0.0848 |
| Weighted residual factors for all reflections included in the refinement | 0.0879 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.04 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181904 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/04 |
2240485.cif 2240485.hkl |
| 181324 | 2016-04-03 | hkl/2/24/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/24/04. |
2240485.cif 2240485.hkl |
| 176809 | 2016-02-21 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 2. |
2240485.cif 2240485.hkl |
| 134006 | 2015-03-18 | cif/ hkl/ Adding structures of 2240485 via cif-deposit CGI script. |
2240485.cif 2240485.hkl |
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.