Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2235429
Preview
| Coordinates | 2235429.cif |
|---|---|
| Structure factors | 2235429.hkl |
| Original IUCr paper | HTML |
| Chemical name | Tetraaquabis[5-(pyridin-3-yl)tetrazolido-κ<i>N</i>^5^]manganese(II) tetrahydrate |
|---|---|
| Formula | C12 H24 Mn N10 O8 |
| Calculated formula | C12 H24 Mn N10 O8 |
| SMILES | c1c(c2[n-]nnn2)ccc[n]1[Mn]([OH2])([n]1cc(ccc1)c1[n-]nnn1)([OH2])([OH2])[OH2].O.O.O.O |
| Title of publication | Tetraaquabis[5-(pyridin-3-yl)tetrazolido-κ<i>N</i>^5^]manganese(II) tetrahydrate |
| Authors of publication | Qi, Chen; He, Xiang; Shao, Min; Li, Ming-Xing |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 7 |
| Pages of publication | m890 |
| a | 8.137 ± 0.008 Å |
| b | 8.629 ± 0.008 Å |
| c | 8.761 ± 0.008 Å |
| α | 84.878 ± 0.01° |
| β | 65.347 ± 0.008° |
| γ | 72.571 ± 0.01° |
| Cell volume | 533 ± 0.9 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.034 |
| Residual factor for significantly intense reflections | 0.0316 |
| Weighted residual factors for significantly intense reflections | 0.0777 |
| Weighted residual factors for all reflections included in the refinement | 0.0796 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.049 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181276 (current) | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/54. |
2235429.cif 2235429.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2235429.cif 2235429.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2235429.cif 2235429.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2235429.cif 2235429.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2235429.cif 2235429.hkl |
| 63898 | 2012-08-10 | cif/ Adding structures of 2235429 via cif-deposit CGI script. |
2235429.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.