Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4002045
Preview
| Coordinates | 4002045.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | [Cu3(BTC)2]+1PrOH |
|---|---|
| Formula | C28.5 H34 Cu3 O15.5 |
| Calculated formula | C27.178 H6 Cu3 O15.5 |
| Title of publication | Guest Adsorption in the Nanoporous Metal‒Organic Framework Cu3(1,3,5-Benzenetricarboxylate)2: CombinedIn SituX-ray Diffraction and Vapor Sorption |
| Authors of publication | Peterson, Vanessa K.; Southon, Peter D.; Halder, Gregory J.; Price, David J.; Bevitt, Joseph J.; Kepert, Cameron J. |
| Journal of publication | Chemistry of Materials |
| Year of publication | 2014 |
| Journal volume | 26 |
| Journal issue | 16 |
| Pages of publication | 4712 |
| a | 26.3164 ± 0.0008 Å |
| b | 26.3164 ± 0.0008 Å |
| c | 26.3164 ± 0.0008 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 18225.5 ± 1 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 225 |
| Hermann-Mauguin space group symbol | F m -3 m |
| Hall space group symbol | -F 4 2 3 |
| Residual factor for all reflections | 0.0498 |
| Residual factor for significantly intense reflections | 0.0384 |
| Weighted residual factors for significantly intense reflections | 0.1214 |
| Weighted residual factors for all reflections included in the refinement | 0.1347 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.106 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176467 (current) | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4002045.cif |
| 122880 | 2014-09-06 | cif/ Updating files of 4002043, 4002044, 4002045, 4002046, 4002047, 4002048, 4002049, 4002050, 4002051, 4002052 Original log message: Adding full bibliography for 4002043--4002052.cif. |
4002045.cif |
| 122385 | 2014-08-22 | cif/ Adding structures of 4002045 via cif-deposit CGI script. |
4002045.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.