Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7111661
Preview
| Coordinates | 7111661.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C92 H179 Cl4 Cu11 N36 Na O88 |
|---|---|
| Calculated formula | C92 H66 Cl4 Cu11 N36 Na O46 |
| SMILES | [Cu]123([OH2])[n]4ccccc4c4[n]1c(ccc4)C(=O)[N]2=[N]1[Cu]24OC(=[O][Na]([OH2])([O]2[Cu]2([N]5=[N]6[Cu]78([Cu]9%10%11%12[O]=C(O[Cu]%13%14([OH2])[OH][Cu]%15([OH2])([OH2])[n]%16[n]%14c(C([N]%13=[N]%12C(=O)c%12[n]%11c(c%11[n]%10cccc%11)ccc%12)=[NH]8)ccc%16C8=[NH][Cu]%10%11%12([Cu]%13%14([OH2])([N](=[N]%158)C(=O)c8[n]%13c(ccc8)c8[n]%14cccc8)[NH]=C8c%13[n]([Cu](OC(=O)C)([OH2])[N]8=[N]%12C(=O)c8[n]%11c(c%11[n]%10cccc%11)ccc8)nc(cc%13)C([N]=[N]8[Cu]%10([n]%11c(c%12[n]%10c(C8=O)ccc%12)cccc%11)[NH]=C1c1[n]4[n]2c(C5=[NH]9)cc1)N3)[OH2])C)[n]1c(C6=O)cccc1c1[n]7cccc1)OC(=O)C)([OH2])([OH2])[OH2])C.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].O.O.O |
| Title of publication | Unexpected Ni(ii) and Cu(ii) polynuclear assemblies—a balance between ligand and metal ion coordination preferences |
| Authors of publication | Shuvaev, Kontantin V.; Tandon, Santokh S.; Dawe, Louise N.; Thompson, Laurence K. |
| Journal of publication | Chemical Communications |
| Year of publication | 2010 |
| Journal volume | 46 |
| Journal issue | 26 |
| Pages of publication | 4755 - 4757 |
| a | 18.024 ± 0.007 Å |
| b | 20.901 ± 0.006 Å |
| c | 24.333 ± 0.007 Å |
| α | 67.954 ± 0.01° |
| β | 78.882 ± 0.012° |
| γ | 86.105 ± 0.014° |
| Cell volume | 8337 ± 5 Å3 |
| Cell temperature | 153 ± 2 K |
| Ambient diffraction temperature | 153 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0901 |
| Residual factor for significantly intense reflections | 0.0735 |
| Weighted residual factors for significantly intense reflections | 0.2073 |
| Weighted residual factors for all reflections included in the refinement | 0.2273 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.011 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180230 (current) | 2016-03-26 | cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/16. |
7111661.cif |
| 96720 | 2014-01-29 | cif/ Adding structures of 7111660, 7111661, 7111662 via cif-deposit CGI script. |
7111661.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.