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Information card for entry 4312501
Preview
| Coordinates | 4312501.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C12 H14 Ni O6 S2 |
|---|---|
| Calculated formula | C12 H14 Ni O6 S2 |
| SMILES | c12ccoc(c1O[Ni]1(Oc3c(C)occc3=[S]1)[S]=2)C.O.O |
| Title of publication | Metal Complexes of the trans-Influencing Ligand Thiomaltol |
| Authors of publication | Jana A. Lewis; David T. Puerta; Seth M. Cohen |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2003 |
| Journal volume | 42 |
| Pages of publication | 7455 - 7459 |
| a | 22.9288 ± 0.0015 Å |
| b | 6.6926 ± 0.0004 Å |
| c | 18.8132 ± 0.0013 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2886.9 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 60 |
| Hermann-Mauguin space group symbol | P b c n |
| Hall space group symbol | -P 2n 2ab |
| Residual factor for all reflections | 0.0351 |
| Residual factor for significantly intense reflections | 0.0288 |
| Weighted residual factors for significantly intense reflections | 0.0812 |
| Weighted residual factors for all reflections included in the refinement | 0.0835 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.998 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179164 (current) | 2016-03-23 | cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/25. |
4312501.cif |
| 120093 | 2014-07-12 | Adding DOIs to range 4/31 structures. | 4312501.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4312501.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' ) & |
4312501.cif |
| 5514 | 2011-01-05 | ../uploads/cif-deposit/cod/cif Adding structures of 4312501 via cif-deposit CGI script. |
4312501.cif |
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Users of the data should acknowledge the original authors of the
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