Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2227840
Preview
| Coordinates | 2227840.cif |
|---|---|
| Structure factors | 2227840.hkl |
| Original IUCr paper | HTML |
| Chemical name | <i>catena</i>-Poly[[[tetraaquairon(II)]-μ-5,5'-diazenediylditetrazolido] dihydrate] |
|---|---|
| Formula | C2 H12 Fe N10 O6 |
| Calculated formula | C2 H12 Fe N10 O6 |
| SMILES | [Fe]([OH2])([OH2])([OH2])([OH2])(n1nnnc1N=Nc1[n-]nnn1)n1nnnc1N=Nc1n(nnn1)[Fe]([OH2])([OH2])([OH2])[OH2].O.O.O.O |
| Title of publication | <i>catena</i>-Poly[[[tetraaquairon(II)]-μ-5,5'-diazenediylditetrazolido] dihydrate] |
| Authors of publication | Jiao, Bao-juan; Yan, Zhi-jun; Fan, Guang; Chen, San-ping; Gao, Sheng-li |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 11 |
| Pages of publication | m1374 |
| a | 6.2449 ± 0.0005 Å |
| b | 6.9764 ± 0.0006 Å |
| c | 7.8256 ± 0.0006 Å |
| α | 76.424 ± 0.001° |
| β | 74.135 ± 0.001° |
| γ | 69.844 ± 0.001° |
| Cell volume | 304.11 ± 0.04 Å3 |
| Cell temperature | 273 ± 2 K |
| Ambient diffraction temperature | 273 ± 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 | 0.0282 |
| Residual factor for significantly intense reflections | 0.0257 |
| Weighted residual factors for significantly intense reflections | 0.0687 |
| Weighted residual factors for all reflections included in the refinement | 0.0698 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.129 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181199 (current) | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/78. |
2227840.cif 2227840.hkl |
| 176789 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2227840.cif 2227840.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2227840.cif 2227840.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. | 2227840.cif 2227840.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2227840.cif 2227840.hkl |
| 5269 | 2010-12-22 | hkl/ Adding Fobs data for the recent IUCr-published structres. |
2227840.cif 2227840.hkl |
| 4877 | 2010-12-18 | ../uploads/cif-deposit/cod/cif Adding structures of 2227840 via cif-deposit CGI script. |
2227840.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.