Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2230767
Preview
| Coordinates | 2230767.cif |
|---|---|
| Structure factors | 2230767.hkl |
| Original IUCr paper | HTML |
| Chemical name | Poly[di-μ~2~-aqua-μ~2~-(5-methylpyrazine-2-carboxylato)- (5-methylpyrazine-2-carboxylato)-μ~3~-nitrato-trilithium] |
|---|---|
| Formula | C12 H14 Li3 N5 O9 |
| Calculated formula | C12 H14 Li3 N5 O9 |
| SMILES | [Li]1234[O]5C(=[O][Li]6[OH2][Li]7(OC(=O)c8[n]7cc(nc8)C)[O](N(=O)=O)[Li]75([O]4C(=[O][Li]([OH2][Li]4(OC(=O)c5[n]4cc(nc5)C)[O]2N(=O)=O)[OH2]3)c2[n]7cc(nc2)C)[OH2]6)c2[n]1cc(nc2)C |
| Title of publication | Poly[di-μ~2~-aqua-μ~2~-(5-methylpyrazine-2-carboxylato)-(5-methylpyrazine-2-carboxylato)-μ~3~-nitrato-trilithium] |
| Authors of publication | Starosta, Wojciech; Leciejewicz, Janusz |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 7 |
| Pages of publication | m1000 - m1001 |
| a | 13.0222 ± 0.0001 Å |
| b | 7.2288 ± 0.0001 Å |
| c | 18.5819 ± 0.0002 Å |
| α | 90° |
| β | 100.76 ± 0.001° |
| γ | 90° |
| Cell volume | 1718.45 ± 0.03 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0447 |
| Residual factor for significantly intense reflections | 0.0397 |
| Weighted residual factors for significantly intense reflections | 0.1183 |
| Weighted residual factors for all reflections included in the refinement | 0.1217 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.065 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181229 (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 2/23/07. |
2230767.cif 2230767.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. |
2230767.cif 2230767.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2230767.cif 2230767.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. | 2230767.cif 2230767.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2230767.cif 2230767.hkl |
| 23417 | 2011-08-08 | hkl/ Adding Fobs data for the recently deposited coordinates from IUCr. |
2230767.cif 2230767.hkl |
| 23082 | 2011-08-04 | ../uploads/cif-deposit/cod/cif Adding structures of 2230767 via cif-deposit CGI script. |
2230767.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.