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Information card for entry 1101104
Preview
| Coordinates | 1101104.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C12 H12 N10 Ni O4 S2 |
|---|---|
| Calculated formula | C12 H12 N10 Ni O4 S2 |
| SMILES | [Ni]([OH2])([OH2])([n]1cnn2c1[nH]c(=O)cc2)(N=C=S)([n]1cnn2ccc(=O)[nH]c12)N=C=S |
| Title of publication | Diaquabis(4,5-dihydro-1,2,4-triazolo[1,5-a]pyrimidin-5-one-N^3^) bis-(thyocianato)nickel(II) |
| Authors of publication | Mohammad Abul-Haj; Miguel Quirós; Juan M. Salas |
| Journal of publication | Acta Crystallographica, Section C |
| Year of publication | 2000 |
| Journal volume | 56 |
| Pages of publication | 934 - 935 |
| a | 7.804 ± 0.0003 Å |
| b | 7.9946 ± 0.0003 Å |
| c | 8.987 ± 0.0003 Å |
| α | 106.331 ± 0.003° |
| β | 108.534 ± 0.003° |
| γ | 105.041 ± 0.003° |
| Cell volume | 471.17 ± 0.03 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for significantly intense reflections | 0.0376 |
| Weighted residual factors for significantly intense reflections | 0.0971 |
| Duplicate of | 2011228 |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 130149 (current) | 2015-01-27 | cod/ (saulius@kolibris) Deriving Hall space group symbols for 12003 CIFs using the 'cif_filter --estimate-spacegroup' command. |
1101104.cif |
| 125874 | 2014-10-25 | cod/ (saulius@kolibris) Adding DOIs to 358 Acta Cryst. C CIFs, found using ISSN, volume and first page. |
1101104.cif |
| 89820 | 2013-11-13 | cif/ Adding '_cod_duplicate_entry' tags to nine CIF files, that are marked as duplicates in the COD database, although not marked as duplicates in their body. |
1101104.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
1101104.cif |
| 966 | 2010-01-30 | cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated. |
1101104.cif |
| 19 | 2008-01-26 | Changing all end-of-line codes from DOS style to UNIX style in all COD CIF files, for more convenient processing: In the cod/cif/ directory: ff \*.cif | xargs perl -i -pe 's/\r\n/\n/' |
1101104.cif |
| 14 | 2008-01-14 | Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files. |
1101104.cif |
| 13 | 2008-01-13 | Setting the svn:keywords property to "Author Date Revision URL Id" for all CIF files in the cod/cif directory. |
1101104.cif |
| 1 | 2007-11-30 | Adding all .cif files from the COD, downloaded in a Cod.zip file on 2007.02.07 (and the same Cod.zip is downloadable today, on 2007.11.29) |
1101104.cif |
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Users of the data should acknowledge the original authors of the
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