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Information card for entry 4504622
Preview
| Coordinates | 4504622.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C27 H35 Cd N O14 |
|---|---|
| Calculated formula | C27 H34 Cd N O14 |
| Title of publication | Metal−Organic Framework Structures of Cd(II) Built with Two Closely Related Podands That Are Further Stabilized by Water Clusters |
| Authors of publication | Neogi, Subhadip; Bharadwaj, Parimal K. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2006 |
| Journal volume | 6 |
| Journal issue | 2 |
| Pages of publication | 433 |
| a | 10.2233 ± 0.0007 Å |
| b | 11.4655 ± 0.0008 Å |
| c | 12.3312 ± 0.0008 Å |
| α | 93.43 ± 0.01° |
| β | 96.67 ± 0.01° |
| γ | 95.08 ± 0.01° |
| Cell volume | 1426.39 ± 0.17 Å3 |
| Cell temperature | 100 ± 1 K |
| Ambient diffraction temperature | 100 ± 1 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0778 |
| Residual factor for significantly intense reflections | 0.0741 |
| Weighted residual factors for significantly intense reflections | 0.1636 |
| Weighted residual factors for all reflections included in the refinement | 0.1675 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.322 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179581 (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 4/50/46. |
4504622.cif |
| 132589 | 2015-03-02 | cif/ (antanas@koala.ibt.lt) Multiple CIFs contained incorrect '_refined_diff_density_rms' tag values, consisting of the actual numerical values and a trailing substrings that were accidentaly concatinated to the end of the values. The values were malformed upon deposition due to incorrect comment markup (comments were not prefixed with a '#' symbol). The folllowing command was carried to remove the trailing substrings: find . -name *.cif | xargs perl -0777 -i -pe "s/_refine_diff_density_rms\s*\'(\d*\.\d*)\s.*/_refine_diff_density_rms \1/" After the modifications 'cif_filter' script was used on all affected CIFs and changed values were inspected manually to avoid introduction of new errors (the trailling string might not be an artifact, but a misplaced e.s.d. value or a measurement unit symbol that implies the need of numerical value conversion). |
4504622.cif |
| 120110 | 2014-07-12 | Adding DOIs to range 4/50 structures. | 4504622.cif |
| 47439 | 2012-03-26 | ../uploads/cif-deposit/cod/cif Adding structures of 4504622, 4504623 via cif-deposit CGI script. |
4504622.cif |
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Users of the data should acknowledge the original authors of the
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