Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2229710
Preview
| Coordinates | 2229710.cif |
|---|---|
| Structure factors | 2229710.hkl |
| Original IUCr paper | HTML |
| Chemical name | Poly[bis(μ~2~-3-carboxybenzoato)bis(dipyrido[3,2-<i>a</i>;2',3'- <i>c</i>]phenazine)bis(μ~3~-isophthalato)tricopper(II)] |
|---|---|
| Formula | C68 H38 Cu3 N8 O16 |
| Calculated formula | C68 H38 Cu3 N8 O16 |
| SMILES | [Cu]12([O]=C3c4cccc(c4)C(=O)O[Cu]45([n]6cccc7c8c(c9ccc[n]4c9c67)nc4c(cccc4)n8)[O]=C(c4cccc(c4)C(=O)O[Cu]4([n]6cccc7c8c(c9ccc[n]4c9c67)nc4c(cccc4)n8)(O3)[O]=C(c3cccc(c3)C(=O)O)O1)O[Cu]1([O]=C(c3cccc(c3)C(=O)O)O5)[O]=C(c3cccc(c3)C(=O)[O-])O[Cu]3([n]4cccc5c6c(c7ccc[n]3c7c45)nc3c(cccc3)n6)[O]=C(c3cccc(c3)C(=O)O)O1)[O]=C(c1cccc(c1)C(=O)[O-])O[Cu]1([n]3cccc4c5c(c6ccc[n]1c6c34)nc1c(cccc1)n5)[O]=C(c1cccc(c1)C(=O)O)O2 |
| Title of publication | Poly[bis(μ~2~-3-carboxybenzoato)bis(dipyrido[3,2-<i>a</i>;2',3'-<i>c</i>]phenazine)bis(μ~3~-isophthalato)tricopper(II)] |
| Authors of publication | Wang, Xiao-Fang |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 4 |
| Pages of publication | m447 |
| a | 10.6453 ± 0.0012 Å |
| b | 11.6437 ± 0.0013 Å |
| c | 12.3213 ± 0.0014 Å |
| α | 103.186 ± 0.001° |
| β | 93.712 ± 0.002° |
| γ | 95.46 ± 0.002° |
| Cell volume | 1474.3 ± 0.3 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 | 0.0452 |
| Residual factor for significantly intense reflections | 0.0347 |
| Weighted residual factors for significantly intense reflections | 0.0916 |
| Weighted residual factors for all reflections included in the refinement | 0.0992 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.054 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181218 (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 2/22/97. |
2229710.cif 2229710.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. |
2229710.cif 2229710.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2229710.cif 2229710.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. | 2229710.cif 2229710.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2229710.cif 2229710.hkl |
| 19531 | 2011-05-17 | hkl/2/ Adding Fobs data for the latest IUCr deposition. |
2229710.cif 2229710.hkl |
| 19177 | 2011-05-06 | ../uploads/cif-deposit/cod/cif Adding structures of 2229710 via cif-deposit CGI script. |
2229710.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.