Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4338664
Preview
| Coordinates | 4338664.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | PCN-9 (Fe) |
|---|---|
| Formula | C64 H32 Fe4 N8 O17 |
| Calculated formula | C64 H32 Fe4 N8 O17 |
| Title of publication | Investigation of Gas Adsorption Performances and H2 Affinities of Porous Metal-Organic Frameworks with Different Entatic Metal Centers |
| Authors of publication | Ma, Shengqian; Yuan, Daqiang; Chang, Jong-San; Zhou, Hong-Cai |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2009 |
| Journal volume | 48 |
| Journal issue | 12 |
| Pages of publication | 5398 - 5402 |
| a | 25.474 ± 0.003 Å |
| b | 25.474 ± 0.003 Å |
| c | 25.474 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 16531 ± 3 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 229 |
| Hermann-Mauguin space group symbol | I m -3 m |
| Hall space group symbol | -I 4 2 3 |
| Residual factor for all reflections | 0.1475 |
| Residual factor for significantly intense reflections | 0.1315 |
| Weighted residual factors for significantly intense reflections | 0.3338 |
| Weighted residual factors for all reflections included in the refinement | 0.346 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.087 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 210048 (current) | 2018-08-22 | cif/4/ Updating bibliography in entries 4302379-4302380, 4338664-4338665. Marking entries 4302379-4302380 as duplicates of entries 4338664-4338665. |
4338664.cif |
| 179489 | 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 4/33/86. |
4338664.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 {}' |
4338664.cif |
| 114783 | 2014-05-29 | cif/ Adding structures of 4338664, 4338665 via cif-deposit CGI script. |
4338664.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.