Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 8101517
Preview
| Coordinates | 8101517.cif |
|---|
| Common name | 1,8-diamino-octane zirconium bis(nitrilotriacetate) dihydrate |
|---|---|
| Formula | C20 H38 N4 O14 Zr |
| Calculated formula | C20 H38 N4 O14 Zr |
| SMILES | [Zr]123456([N](CC(=O)O2)(CC(=O)O1)CC(=O)O6)[N](CC(=O)O3)(CC(=O)O4)CC(=O)O5.[NH3+]CCCCCCCC[NH3+].O.O |
| Title of publication | Crystal structure of 1,8-diaminooctane zirconium bis(nitrilotriacetate) dihydrate, (NH~3~(CH~2~)~8~NH~3~)Zr(N(CH~2~COO)~3~)~2~ · 2 H~2~O |
| Authors of publication | Haussühl, Eiken; Giester, Gerald; Tillmanns, Ekkehart |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 1999 |
| Journal volume | 214 |
| Journal issue | 3 |
| Pages of publication | 373 - 374 |
| a | 10.491 ± 0.004 Å |
| b | 9.314 ± 0.004 Å |
| c | 26.586 ± 0.008 Å |
| α | 90° |
| β | 92.131 ± 0.01° |
| γ | 90° |
| Cell volume | 2595.9 ± 0.9 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for significantly intense reflections | 0.0289 |
| Weighted residual factors for significantly intense reflections | 0.0756 |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176728 (current) | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 8. |
8101517.cif |
| 102690 | 2014-02-21 | cif/8/10/ (antanas@lokys.ibt.lt) Adding bibliographic information: issue, first page, last page. |
8101517.cif |
| 100412 | 2014-02-06 | cif/8/10/ (antanas@lokys.ibt.lt) Adding volume number. |
8101517.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
8101517.cif |
| 16262 | 2011-03-21 | cif/8/ Deleting unicode symbols near the numeric temperature values. |
8101517.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. |
8101517.cif |
| 853 | 2009-11-16 | cif/ Reconstructing spacegroup designators from the symmetry operators were possible. The comands used can be found in the log file reformat-spacegroups-2009.11.14.log committed with the current revision. Only lines that contained spacegroup designators were changed, and all files pass vcif test after the conversion. |
8101517.cif |
| 71 | 2008-02-01 | 20 CIFs fixed |
8101517.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/' |
8101517.cif |
| 14 | 2008-01-14 | Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files. |
8101517.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. |
8101517.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) |
8101517.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.