Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2105991
Preview
| Coordinates | 2105991.cif |
|---|---|
| Structure factors | 2105991.hkl |
| Original IUCr paper | HTML |
| Formula | C85.39 H157.5 Cr7.01 F8 Mn N O33.5 |
|---|---|
| Calculated formula | C85.384 H157.488 Cr7.01 F8 Mn0.99 N0.999 O33.5 |
| Title of publication | Metal distribution and disorder in the crystal structure of [NH~2~Et~2~][Cr~7~<i>M</i>F~8~(^<i>t^</i>BuCO~2~)~16~] wheel molecules for <i>M</i> = Mn, Fe, Co, Ni, Cu, Zn and Cd |
| Authors of publication | Larsen, Finn Krebs; Overgaard, Jacob; Christensen, Mogens; McIntyre, Garry James; Timco, Grigore; Winpenny, Richard E. P. |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 6 |
| Pages of publication | 932 - 941 |
| a | 24.9224 ± 0.001 Å |
| b | 16.5198 ± 0.0007 Å |
| c | 30.8326 ± 0.0012 Å |
| α | 90° |
| β | 110.356 ± 0.002° |
| γ | 90° |
| Cell volume | 11901.4 ± 0.8 Å3 |
| Cell temperature | 273 ± 2 K |
| Ambient diffraction temperature | 273 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.103 |
| Residual factor for significantly intense reflections | 0.0726 |
| Weighted residual factors for significantly intense reflections | 0.1672 |
| Weighted residual factors for all reflections included in the refinement | 0.1952 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.051 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181878 (current) | 2016-04-06 | hkl/2/10/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/10/59. |
2105991.cif 2105991.hkl |
| 180917 | 2016-04-02 | hkl/2/10/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10/59. |
2105991.cif 2105991.hkl |
| 176435 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2. |
2105991.cif 2105991.hkl |
| 129277 | 2015-01-01 | cif/ hkl/ Adding structures of 2105991, 2105992, 2105993, 2105994, 2105995, 2105996 via cif-deposit CGI script. |
2105991.cif 2105991.hkl |
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.