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Information card for entry 4503794
Preview
| Coordinates | 4503794.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C34 H58 Cd2 N18 O18 |
|---|---|
| Calculated formula | C34 H52 Cd2 N18 O18 |
| Title of publication | A New “Opened-Cube” (H2O)10Cluster and Undulated Water Chain in Porous Metal−Organic Frameworks |
| Authors of publication | Wang, Li-Yan; Yang, Yuan; Liu, Kui; Li, Bao-Long; Zhang, Yong |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2008 |
| Journal volume | 8 |
| Journal issue | 11 |
| Pages of publication | 3902 |
| a | 12.6665 ± 0.0016 Å |
| b | 18.196 ± 0.002 Å |
| c | 10.9031 ± 0.0014 Å |
| α | 90° |
| β | 103.115 ± 0.003° |
| γ | 90° |
| Cell volume | 2447.4 ± 0.5 Å3 |
| Cell temperature | 193 ± 2 K |
| Ambient diffraction temperature | 193 ± 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 | 0.0478 |
| Residual factor for significantly intense reflections | 0.0405 |
| Weighted residual factors for significantly intense reflections | 0.0941 |
| Weighted residual factors for all reflections included in the refinement | 0.0984 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.089 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179572 (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 4/50/37. |
4503794.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). |
4503794.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4503794.cif |
| 41769 | 2012-03-13 | ../uploads/cif-deposit/cod/cif Adding structures of 4503794, 4503795 via cif-deposit CGI script. |
4503794.cif |
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Users of the data should acknowledge the original authors of the
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