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Information card for entry 8101408
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| Coordinates | 8101408.cif |
|---|
| Common name | bis(1,5 diamino-2-methyl-pentane) bis(zirconium) tetra(nitrilotriacetate) tetrahydrate |
|---|---|
| Formula | C18 H34 N4 O14 Zr |
| Calculated formula | C36 H68 N8 O28 Zr2 |
| SMILES | [Zr]123456([N](CC(=O)O1)(CC(=O)O2)CC(=O)O3)[N](CC(=O)O4)(CC(=O)O5)CC(=O)O6.O.O.[NH3+]CC(C)CCC[NH3+] |
| Title of publication | Crystal structure of 1,5-diamino-2-methylpentane zirconium bis(nitrilotriacetate) dihydrate, NH~3~(CH~2~)~3~CHCH~3~CH~2~NH~3~ Zr[N(CH~2~COO)~3~]~2~ · 2H~2~O |
| Authors of publication | Haussuühl, Eiken; Schreuer, Juergen |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 1999 |
| Journal volume | 214 |
| Journal issue | 1 |
| Pages of publication | 71 - 73 |
| a | 17.379 ± 0.003 Å |
| b | 9.637 ± 0.002 Å |
| c | 30.759 ± 0.006 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 5151.6 ± 1.7 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 29 |
| Hermann-Mauguin space group symbol | P c a 21 |
| Hall space group symbol | P 2c -2ac |
| Residual factor for significantly intense reflections | 0.0291 |
| Weighted residual factors for significantly intense reflections | 0.0582 |
| 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. |
8101408.cif |
| 102812 | 2014-02-22 | cif/8/10/ (antanas@lokys.ibt.lt) Fixing typos in bibliography. |
8101408.cif |
| 102498 | 2014-02-20 | cif/8/10/ (antanas@lokys.ibt.lt) Adding bibliographic information: issue, first page, last page. |
8101408.cif |
| 100390 | 2014-02-05 | cif/8/10/ (antanas@lokys.ibt.lt) Adding issue and volume numbers. |
8101408.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
8101408.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. |
8101408.cif |
| 56 | 2008-01-30 | 20 files corrected for syntax errors. |
8101408.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/' |
8101408.cif |
| 14 | 2008-01-14 | Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files. |
8101408.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. |
8101408.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) |
8101408.cif |
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Users of the data should acknowledge the original authors of the
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