Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4318398
Preview
| Coordinates | 4318398.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C41.5 H39 Au2 N2.5 O5 P2 S |
|---|---|
| Calculated formula | C41.5 H39 Au2 N2.5 O5 P2 S |
| Title of publication | Supramolecular Gold(I) Thiobarbiturate Chemistry: Combining Aurophilicity and Hydrogen Bonding to Make Polymers, Sheets, and Networks |
| Authors of publication | William J. Hunks; Michael C. Jennings; Richard J. Puddephatt |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2002 |
| Journal volume | 41 |
| Pages of publication | 4590 - 4598 |
| a | 9.0232 ± 0.0003 Å |
| b | 11.7995 ± 0.0009 Å |
| c | 21.6567 ± 0.0009 Å |
| α | 83.222 ± 0.002° |
| β | 79.145 ± 0.002° |
| γ | 85.193 ± 0.002° |
| Cell volume | 2244.2 ± 0.2 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1042 |
| Residual factor for significantly intense reflections | 0.0697 |
| Weighted residual factors for significantly intense reflections | 0.1893 |
| Weighted residual factors for all reflections included in the refinement | 0.205 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.997 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| 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. |
4318398.cif |
| 120093 | 2014-07-12 | Adding DOIs to range 4/31 structures. | 4318398.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4318398.cif |
| 17004 | 2011-03-31 | cif/ Commiting CIFs, that were updated with the 'cif_fix_values' script, using options '--fix-misspelled replacement_values.lst', '--fix-temperature' and '--fix-enums' with built-in table of enum values. The following cmd was used: > (set -x; find ? -name \*.cif | sort | xargs -i sh -c 'if !( > cif_fix_values --fix-misspelled ~/../inputs/replacament_values.lst {} | > cif_filter --add-cif-header {} | > sponge {} ) 2>&1 | grep NOTE; then svn revert {}; > fi' ) & |
4318398.cif |
| 15111 | 2011-03-14 | ../uploads/cif-deposit/cod/cif Adding structures of 4318398 via cif-deposit CGI script. |
4318398.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.