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Information card for entry 8101590
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| Coordinates | 8101590.cif |
|---|
| Common name | bis(butylamine) zirconium bis(nitrilotriacetate) dihydrate |
|---|---|
| Formula | C20 H40 N4 O14 Zr |
| Calculated formula | C20 H40 N4 O14 Zr |
| SMILES | [Zr]123456([N](CC(=O)O1)(CC(=O)O2)CC(=O)O3)[N](CC(=O)O4)(CC(=O)O5)CC(=O)O6.[NH3+]CCCC.[NH3+]CCCC.O.O |
| Title of publication | Crystal structure of the low temperature phase of bis(butylamine) zirconium bis(nitrilotriacetate) dihydrate, [NH~3~(CH~2~)~4~]~2~Zr [N(CH~2~COO)~3~]~2~ ·2H~2~O |
| Authors of publication | Hausühl, Eiken; Giester, Gerald; Tillmanns, Ekkehart |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 1999 |
| Journal volume | 214 |
| Journal issue | 4 |
| Pages of publication | 571 - 573 |
| a | 10.054 ± 0.002 Å |
| b | 13.01 ± 0.003 Å |
| c | 20.87 ± 0.004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2729.8 ± 1 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for significantly intense reflections | 0.0233 |
| Weighted residual factors for significantly intense reflections | 0.0467 |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 134198 (current) | 2015-03-20 | cod/ (robertas@burundukas) The values of the tag '_exptl_crystal_density_meas' were modified, if they contained units or temperature. New tags for their temperatures were created. |
8101590.cif |
| 130149 | 2015-01-27 | cod/ (saulius@kolibris) Deriving Hall space group symbols for 12003 CIFs using the 'cif_filter --estimate-spacegroup' command. |
8101590.cif |
| 102695 | 2014-02-22 | cif/8/10/ (antanas@lokys.ibt.lt) Adding and updating bibliographic information: volume, authors, issue, first page, last page. |
8101590.cif |
| 100412 | 2014-02-06 | cif/8/10/ (antanas@lokys.ibt.lt) Adding volume number. |
8101590.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
8101590.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. |
8101590.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/' |
8101590.cif |
| 14 | 2008-01-14 | Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files. |
8101590.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. |
8101590.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) |
8101590.cif |
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Users of the data should acknowledge the original authors of the
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