Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4503595
Preview
| Coordinates | 4503595.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C18 H22 Mn N4 O10 |
|---|---|
| Calculated formula | C22 H22 Mn N4 O10 |
| Title of publication | Structure, Hydrogen Storage, and Luminescence Properties of Three 3D Metal−Organic Frameworks with NbO and PtS Topologies |
| Authors of publication | Xue, Ming; Zhu, Guangshan; Li, Yangxue; Zhao, Xiaojun; Jin, Zhao; Kang, Enhua; Qiu, Shilun |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2008 |
| Journal volume | 8 |
| Journal issue | 7 |
| Pages of publication | 2478 |
| a | 11.3667 ± 0.001 Å |
| b | 22.1056 ± 0.0019 Å |
| c | 9.6677 ± 0.0009 Å |
| α | 90° |
| β | 102.986 ± 0.002° |
| γ | 90° |
| Cell volume | 2367.1 ± 0.4 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0714 |
| Residual factor for significantly intense reflections | 0.0394 |
| Weighted residual factors for significantly intense reflections | 0.0779 |
| Weighted residual factors for all reflections included in the refinement | 0.0859 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.003 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179569 (current) | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/35. |
4503595.cif |
| 130086 | 2015-01-23 | cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ | xargs -i sh -c 'cif_fix_values {} \ | cif_filter --add-cif-header {} \ | sponge {}' |
4503595.cif |
| 120110 | 2014-07-12 | Adding DOIs to range 4/50 structures. | 4503595.cif |
| 41654 | 2012-03-13 | ../uploads/cif-deposit/cod/cif Adding structures of 4503593, 4503594, 4503595 via cif-deposit CGI script. |
4503595.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.