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Information card for entry 4318951
Preview
| Coordinates | 4318951.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C6 H9 Cl2 N3 O3.5 Re |
|---|---|
| Calculated formula | C6 H9 Cl2 N3 O3.5 Re |
| SMILES | [Re]12(Cl)(Cl)(=O)OC(=O)[C@@H]([NH2]2)Cc2[n]1c[nH]c2.O |
| Title of publication | Oxorhenium(V) Complexes with the Non-Sulfur-Containing Amino Acid Histidine |
| Authors of publication | Christian Tessier; Fernande D. Rochon; André L. Beauchamp |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2002 |
| Journal volume | 41 |
| Pages of publication | 6527 - 6536 |
| a | 12.097 ± 0.009 Å |
| b | 12.097 Å |
| c | 15.843 ± 0.011 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2318 ± 2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 92 |
| Hermann-Mauguin space group symbol | P 41 21 2 |
| Hall space group symbol | P 4abw 2nw |
| Residual factor for all reflections | 0.0333 |
| Residual factor for significantly intense reflections | 0.0332 |
| Weighted residual factors for significantly intense reflections | 0.0891 |
| Weighted residual factors for all reflections included in the refinement | 0.0893 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.087 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| 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. |
4318951.cif |
| 120093 | 2014-07-12 | Adding DOIs to range 4/31 structures. | 4318951.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4318951.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' ) & |
4318951.cif |
| 15679 | 2011-03-16 | ../uploads/cif-deposit/cod/cif Adding structures of 4318951 via cif-deposit CGI script. |
4318951.cif |
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