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Information card for entry 7017060
Preview
| Coordinates | 7017060.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C64 H76 N8 O28 Zn5 |
|---|---|
| Calculated formula | C64 H76 N8 O28 Zn5 |
| SMILES | [Zn]1234([O]5[Zn]6789[O]%10[Zn]%11([O]=Cc%12ccc%13c([O]6[Zn]6([O]=C%13)([O]3c3c(ccc(C=O)c3O2)C=[O]6)([O]=CN(C)C)[O]=CN(C)C)c%10%12)(Oc2c3[O]%11[Zn]6([O]7c7c5c(C=[O]1)ccc7C=[O]6)([O]=Cc3ccc2C=O)([O]=CN(C)C)[O]=CN(C)C)([O]9c1c([O]48)c(ccc1C=O)C=O)[O]=CN(C)C)[O]=CN(C)C.N(C=O)(C)C.N(C)(C=O)C |
| Title of publication | A family of 13 tetranuclear zinc(ii)-lanthanide(iii) complexes of a [3 + 3] Schiff-base macrocycle derived from 1,4-diformyl-2,3-dihydroxybenzene. |
| Authors of publication | Feltham, Humphrey L. C.; Klöwer, Frederik; Cameron, Scott A.; Larsen, David S.; Lan, Yanhua; Tropiano, Manuel; Faulkner, Stephen; Powell, Annie K.; Brooker, Sally |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2011 |
| Journal volume | 40 |
| Journal issue | 43 |
| Pages of publication | 11425 - 11432 |
| a | 13.2518 ± 0.0017 Å |
| b | 15.4056 ± 0.0019 Å |
| c | 18.836 ± 0.002 Å |
| α | 82.352 ± 0.007° |
| β | 70.545 ± 0.006° |
| γ | 87.186 ± 0.007° |
| Cell volume | 3593.5 ± 0.8 Å3 |
| Cell temperature | 93 ± 2 K |
| Ambient diffraction temperature | 93 ± 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 | 0.0313 |
| Residual factor for significantly intense reflections | 0.0249 |
| Weighted residual factors for significantly intense reflections | 0.0604 |
| Weighted residual factors for all reflections included in the refinement | 0.0637 |
| 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 |
|---|---|---|---|
| 179874 (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 7/01/70. |
7017060.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7017060.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7017060.cif |
| 30030 | 2011-11-09 | ../uploads/cif-deposit/cod/cif Adding structures of 7017060, 7017061 via cif-deposit CGI script. |
7017060.cif |
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