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Information card for entry 1100165
Preview
| Coordinates | 1100165.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | Diaqua bis(4,7-dihydro-1,2,4-triazolo[1,5-a]pyrimidine-7-one-N3)zinc(II) tetrah |
|---|---|
| Formula | C10 H18 N8 O8 Zn |
| Calculated formula | C10 H18 N8 O8 Zn |
| SMILES | [Zn](n1cnn2c1nccc2=O)(n1cnn2c1nccc2=O)([OH2])([OH2])([OH2])[OH2].O.O |
| Authors of publication | Mohammad Abul-Haj; Miguel Quiros; Juan M. Salas |
| Journal of publication | Polyhedron |
| Year of publication | 2004 |
| Journal volume | 23 |
| Pages of publication | 743 - 747 |
| a | 7.543 ± 0.0008 Å |
| b | 13.1384 ± 0.0012 Å |
| c | 17.2599 ± 0.001 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1710.5 ± 0.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.1402 |
| Residual factor for significantly intense reflections | 0.0872 |
| Weighted residual factors for significantly intense reflections | 0.2186 |
| Weighted residual factors for all reflections included in the refinement | 0.276 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.025 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
1100165.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1100165.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
1100165.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. |
1100165.cif |
| 900 | 2009-11-21 | cif/ Renaming data blocks of all COD CIFs so that they have COD number (taken from the COD file name) as their datablock number: find ? -name \*.cif \ | xargs \ perl \ -MFile::Basename \ -i \ -lpe 's/^data_([^\s]*)/"data_".basename($ARGV, ".cif")/e' After this change, 'cif2cod' will give correct keys in the generated table. Also, data block names are guaranteed to be distinct, so any subset of COD CIFs can be concatenated into one file without introducing ambiguity. |
1100165.cif |
| 178 | 2008-02-25 | 12 files corrected. |
1100165.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/' |
1100165.cif |
| 14 | 2008-01-14 | Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files. |
1100165.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. |
1100165.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) |
1100165.cif |
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Users of the data should acknowledge the original authors of the
structural data.