Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7017138
Preview
| Coordinates | 7017138.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C96 H84 Er4 N8 O36 |
|---|---|
| Calculated formula | C96 H84 Er4 N8 O36 |
| SMILES | C1(=C2C(CCC2)=[O][Er]234([OH]5[Er]678([OH]4[Er]49%10([OH]3[Er]3%115([OH]64)(OC(=C4C(CCC4)=[O]3)c3c(cccc3)N(=O)=O)[O]=C(C3=C(O%11)CCC3)c3c(N(=O)=O)cccc3)(OC(=C3C(CCC3)=[O]9)c3c(cccc3)N(=O)=O)[O]=C(C3=C(O%10)CCC3)c3c(N(=O)=O)cccc3)(OC(=C3C(CCC3)=[O]7)c3c(cccc3)N(=O)=O)[O]=C(C3=C(O8)CCC3)c3c(N(=O)=O)cccc3)(O1)[O]=C(C1=C(O2)CCC1)c1c(N(=O)=O)cccc1)c1c(cccc1)N(=O)=O |
| Title of publication | Systematic study of the formation of the lanthanoid cubane cluster motif mediated by steric modification of diketonate ligands. |
| Authors of publication | Andrews, Philip C.; Gee, William J.; Junk, Peter C.; Maclellan, Jonathan G. |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2011 |
| Journal volume | 40 |
| Journal issue | 45 |
| Pages of publication | 12169 - 12179 |
| a | 17.0831 ± 0.0003 Å |
| b | 17.0831 ± 0.0003 Å |
| c | 15.9784 ± 0.0003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 4663.01 ± 0.15 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 114 |
| Hermann-Mauguin space group symbol | P -4 21 c |
| Hall space group symbol | P -4 2n |
| Residual factor for all reflections | 0.0463 |
| Residual factor for significantly intense reflections | 0.027 |
| Weighted residual factors for significantly intense reflections | 0.0511 |
| Weighted residual factors for all reflections included in the refinement | 0.0564 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.037 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179875 (current) | 2016-03-25 | cif/7/01/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/01/71. |
7017138.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7017138.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7017138.cif |
| 31259 | 2011-12-13 | ../uploads/cif-deposit/cod/cif Adding structures of 7017136, 7017137, 7017138, 7017139, 7017140, 7017141, 7017142, 7017143, 7017144 via cif-deposit CGI script. |
7017138.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.