Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 8100443
Preview
| Coordinates | 8100443.cif |
|---|---|
| External links | PubChem |
| Formula | C38 H46 N6 O2 Zr |
|---|---|
| Calculated formula | C38 H46 N6 O2 Zr |
| SMILES | [Zr]1234(N(c5[n]1c(ccc5)C)Cc1ccccc1)(N(c1[n]2c(ccc1)C)Cc1ccccc1)([O]=C1N3CCCCC1)[O]=C1N4CCCCC1 |
| Title of publication | Crystal structure of bis[2-(benzylamino)-6-methylpyridinato]-bis(hexahydro- 2-azepinato)zirconium(IV), C~38~H~46~N~6~O~2~Zr |
| Authors of publication | Kempe, Rhett; Hillebrand, Gerhard |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2003 |
| Journal volume | 218 |
| Journal issue | 4 |
| Pages of publication | 464 - 466 |
| a | 13.575 ± 0.003 Å |
| b | 15.903 ± 0.003 Å |
| c | 17.404 ± 0.003 Å |
| α | 90° |
| β | 106.85 ± 0.03° |
| γ | 90° |
| Cell volume | 3595.9 ± 1.2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for significantly intense reflections | 0.0463 |
| Weighted residual factors for significantly intense reflections | 0.1145 |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301880 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 8/ Each referenced PubChem compound corresponds to the full crystal structure. |
8100443.cif |
| 176728 | 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. |
8100443.cif |
| 106802 | 2014-03-17 | cif/8/ (antanas@lokys.ibt.lt) Adding and updating bibliographic information: volume, authors, issue, first page, last page. |
8100443.cif |
| 100883 | 2014-02-08 | cif/8/10/ (antanas@lokys.ibt.lt) Adding volume numbers, changing journal name to a more informative one. |
8100443.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
8100443.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. |
8100443.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. |
8100443.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/' |
8100443.cif |
| 14 | 2008-01-14 | Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files. |
8100443.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. |
8100443.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) |
8100443.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.