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Information card for entry 7012414
Preview
| Coordinates | 7012414.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C8 H17 Cd N3 O7 S2 |
|---|---|
| Calculated formula | C8 H17 Cd N3 O7 S2 |
| SMILES | [Cd]12345([NH]6CC[S]1CC[O]3CC[S]2CC6)(ON(=[O]4)=O)[O]=N(=O)O5 |
| Title of publication | Redox chemosensors: coordination chemistry towards CuII, ZnII, CdII, HgII, and PbII of 1-aza-4,10-dithia-7-oxacyclododecane ([12]aneNS2O) and its N-ferrocenylmethyl derivativeElectronic supplementary information (ESI) available: synthetic details including analytical and spectroscopic data for the isolated complexes. Ortep views of the coordination sphere around the metal centres in 1, 2 and 5. See http://www.rsc.org/suppdata/dt/b2/b210806m/ |
| Authors of publication | Caltagirone, Claudia; Bencini, Andrea; Demartin, Francesco; Devillanova, Francesco A.; Garau, Alessandra; Isaia, Francesco; Lippolis, Vito; Mariani, Palma; Papke, Ulrich; Tei, Lorenzo; Verani, Gaetano |
| Journal of publication | Dalton Transactions |
| Year of publication | 2003 |
| Journal issue | 5 |
| Pages of publication | 901 |
| a | 8.95 ± 0.002 Å |
| b | 11.98 ± 0.003 Å |
| c | 14.746 ± 0.004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1581.1 ± 0.7 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0411 |
| Residual factor for significantly intense reflections | 0.0226 |
| Weighted residual factors for significantly intense reflections | 0.0524 |
| Weighted residual factors for all reflections included in the refinement | 0.0564 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.045 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179828 (current) | 2016-03-25 | cif/7/01/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/01/24. |
7012414.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7012414.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7012414.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' ) & |
7012414.cif |
| 3896 | 2010-12-08 | cif/7/ Adding CIFs with data from Dalton-Trans-2004-2000/. |
7012414.cif |
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