Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4336707
Preview
| Coordinates | 4336707.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C64 H72 Cl6 N6 O14 Zn4 |
|---|---|
| Calculated formula | C64 H72 Cl6 N6 O14 Zn4 |
| SMILES | [n]12c3C=[N]4[Zn]56782[N](=Cc1ccc3)c1cc(C(C)(C)C)ccc1[O]7[Zn]1([O]6(c2ccc(C(C)(C)C)cc42)[Zn]23467[N]9c%10c(ccc(C(C)(C)C)c%10)[O]56[Zn]5([O]2c2c([N]4=Cc4[n]3c(C=9)ccc4)cc(C(C)(C)C)cc2)([O]=C(O7)C)[O]=C(O5)C)([O]=C(O8)C)[O]=C(O1)C.O.C(Cl)(Cl)Cl.O.C(Cl)(Cl)Cl |
| Title of publication | Uncorrelated Dynamical Processes in Tetranuclear Carboxylate Clusters Studied by Variable-Temperature 1H NMR Spectroscopy. |
| Authors of publication | Femke F. B. J. Janssen; Laurens C. J. M. Peters; Paul P. J. Schlebos; Jan M. M. Smits; René de Gelder; Alan E. Rowan |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2013 |
| Journal volume | 52 |
| Pages of publication | 13004 - 13013 |
| a | 14.5599 ± 0.0006 Å |
| b | 15.9732 ± 0.0007 Å |
| c | 15.5271 ± 0.0016 Å |
| α | 90° |
| β | 104.473 ± 0.006° |
| γ | 90° |
| Cell volume | 3496.5 ± 0.4 Å3 |
| Cell temperature | 208 ± 2 K |
| Ambient diffraction temperature | 208 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/a 1 |
| Hall space group symbol | -P 2yab |
| Residual factor for all reflections | 0.0854 |
| Residual factor for significantly intense reflections | 0.0605 |
| Weighted residual factors for all reflections | 0.1676 |
| Weighted residual factors for significantly intense reflections | 0.15 |
| Weighted residual factors for all reflections included in the refinement | 0.1676 |
| Goodness-of-fit parameter for all reflections | 1.031 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179470 (current) | 2016-03-23 | cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/67. |
4336707.cif |
| 102724 | 2014-02-22 | cif/ Adding structures of 4336707 via cif-deposit CGI script. |
4336707.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.