Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2233089
Preview
| Coordinates | 2233089.cif |
|---|---|
| Structure factors | 2233089.hkl |
| Original IUCr paper | HTML |
| Chemical name | Bis(μ-pyridinium-2-carboxylato-κ^2^<i>O</i>:<i>O</i>')bis[triaqua(sulfato-κ<i>O</i>)manganese(II)] |
|---|---|
| Formula | C12 H22 Mn2 N2 O18 S2 |
| Calculated formula | C12 H22 Mn2 N2 O18 S2 |
| SMILES | c1(cccc[nH+]1)C1=[O][Mn](OC(c2cccc[nH+]2)=[O][Mn](O1)(OS(=O)(=O)[O-])([OH2])([OH2])[OH2])(OS(=O)(=O)[O-])([OH2])([OH2])[OH2] |
| Title of publication | Bis(μ-pyridinium-2-carboxylato-κ^2^<i>O</i>:<i>O</i>')bis[triaqua(sulfato-κ<i>O</i>)manganese(II)] |
| Authors of publication | Rasekh, Hossein Ali; Bahrami, Bohlul |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 1 |
| Pages of publication | m88 |
| a | 16.886 ± 0.003 Å |
| b | 7.6022 ± 0.0015 Å |
| c | 18.07 ± 0.004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2319.7 ± 0.8 Å3 |
| Cell temperature | 291 ± 2 K |
| Ambient diffraction temperature | 291 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0459 |
| Residual factor for significantly intense reflections | 0.0278 |
| Weighted residual factors for significantly intense reflections | 0.0508 |
| Weighted residual factors for all reflections included in the refinement | 0.0753 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.264 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181252 (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 2/23/30. |
2233089.cif 2233089.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. |
2233089.cif 2233089.hkl |
| 171761 | 2015-12-30 | cod/ (antanas@echidna.ibt.lt) Removing _chemical_name_common tags with whitespace values from multiple entries in range 2. |
2233089.cif 2233089.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2233089.cif 2233089.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. | 2233089.cif 2233089.hkl |
| 34292 | 2012-02-14 | hkl/ Adding Fobs data for the recently deposited IUCr structures. |
2233089.cif 2233089.hkl |
| 32143 | 2012-02-08 | ../uploads/cif-deposit/cod/cif Adding structures of 2233089 via cif-deposit CGI script. |
2233089.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.