Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7045403
Preview
| Coordinates | 7045403.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C66 H80 Dy2 Mn4 N8 O28 |
|---|---|
| Calculated formula | C66 H80 Dy2 Mn4 N8 O28 |
| SMILES | C1C[N]23CC[O]45[Mn]6783([N]1(CC[O]17[Mn]379%10[O]%116[Mn]6%12%135[O]9([Dy]5941([O]=C(O3)c1ccccc1)(OC(=[O]5)c1ccccc1)(ON(=[O]9)=O)[O]=C(O%13)c1ccccc1)[Mn]13459[N]%13(CC[N]1(CC[O]%105[Dy]15%11([O]=C(O7)c7ccccc7)([O]63CC%13)([O]=C(O%12)c3ccccc3)([O]=C(c3ccccc3)O1)ON(=[O]5)=O)CC[OH]9)CC[OH]4)CC[OH]8)[OH]CC2.N#CC.C(#N)C |
| Title of publication | Effect of ligand substitution on the SMM properties of three isostructural families of double-cubane Mn<sub>4</sub>Ln<sub>2</sub> coordination clusters. |
| Authors of publication | Akhtar, Muhammad Nadeem; Lan, Yanhua; AlDamen, Murad A.; Zheng, Yan-Zhen; Anson, Christopher E.; Powell, Annie K. |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2018 |
| Journal volume | 47 |
| Journal issue | 10 |
| Pages of publication | 3485 - 3495 |
| a | 12.9182 ± 0.0004 Å |
| b | 15.1094 ± 0.0004 Å |
| c | 18.673 ± 0.0006 Å |
| α | 90° |
| β | 99.213 ± 0.001° |
| γ | 90° |
| Cell volume | 3597.7 ± 0.19 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100.15 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0295 |
| Residual factor for significantly intense reflections | 0.0249 |
| Weighted residual factors for significantly intense reflections | 0.0585 |
| Weighted residual factors for all reflections included in the refinement | 0.0606 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.05 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 229245 (current) | 2019-11-17 | cif/ Updating files of 7045382, 7045383, 7045384, 7045385, 7045386, 7045387, 7045388, 7045389, 7045390, 7045391, 7045392, 7045393, 7045394, 7045395, 7045396, 7045397, 7045398, 7045399, 7045400, 7045401, 7045402, 7045403 Original log message: Adding full bibliography for 7045382--7045403.cif. |
7045403.cif |
| 205623 | 2018-01-25 | cif/ Adding structures of 7045382, 7045383, 7045384, 7045385, 7045386, 7045387, 7045388, 7045389, 7045390, 7045391, 7045392, 7045393, 7045394, 7045395, 7045396, 7045397, 7045398, 7045399, 7045400, 7045401, 7045402, 7045403 via cif-deposit CGI script. |
7045403.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.