Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2230704
Preview
| Coordinates | 2230704.cif |
|---|---|
| Structure factors | 2230704.hkl |
| Original IUCr paper | HTML |
| Chemical name | Poly[tri-μ~2~-aqua-(μ~3~-pyridine-2,4-dicarboxylato- κ^4^<i>N</i>,<i>O</i>^2^:<i>O</i>^2^:<i>O</i>^2'^)barium] |
|---|---|
| Formula | C7 H9 Ba N O7 |
| Calculated formula | C7 H9 Ba N O7 |
| SMILES | O.O.O.[Ba+2].n1c(cc(C(=O)[O-])cc1)C(=O)[O-] |
| Title of publication | Poly[tri-μ~2~-aqua-(μ~3~-pyridine-2,4-dicarboxylato-κ^4^<i>N</i>,<i>O</i>^2^:<i>O</i>^2^:<i>O</i>^2'^)barium] |
| Authors of publication | Pasdar, Hoda; Siabi, Shadi; Notash, Behrouz; Aghabozorg, Hossein; Foroughifar, Naser |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 7 |
| Pages of publication | m848 |
| a | 11.079 ± 0.002 Å |
| b | 13.714 ± 0.003 Å |
| c | 6.5961 ± 0.0013 Å |
| α | 90° |
| β | 94.13 ± 0.03° |
| γ | 90° |
| Cell volume | 999.6 ± 0.3 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 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 | 0.0251 |
| Residual factor for significantly intense reflections | 0.0229 |
| Weighted residual factors for significantly intense reflections | 0.0559 |
| Weighted residual factors for all reflections included in the refinement | 0.0569 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.103 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
2230704.cif 2230704.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. |
2230704.cif 2230704.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2230704.cif 2230704.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. | 2230704.cif 2230704.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2230704.cif 2230704.hkl |
| 23417 | 2011-08-08 | hkl/ Adding Fobs data for the recently deposited coordinates from IUCr. |
2230704.cif 2230704.hkl |
| 23019 | 2011-08-04 | ../uploads/cif-deposit/cod/cif Adding structures of 2230704 via cif-deposit CGI script. |
2230704.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.