Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4300191
Preview
| Coordinates | 4300191.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C34 H100 Cl8 Cu4 N12 O49 |
|---|---|
| Calculated formula | C34 H66 Cl8 Cu4 N12 O49 |
| Title of publication | Coordination Chemistry of a Novel Tetramacrocyclic Ligand Derived from 1,4,7-Triazacyclononane: Synthesis, Structure, and Properties of Nickel(II) and Copper(II) Complexes |
| Authors of publication | Bim Graham; Martin J. Grannas; Milton T. W. Hearn; Christopher M. Kepert; Leone Spiccia; Brian W. Skelton; Allan H. White |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2000 |
| Journal volume | 39 |
| Pages of publication | 1092 - 1099 |
| a | 16.713 ± 0.007 Å |
| b | 16.714 ± 0.006 Å |
| c | 14.775 ± 0.014 Å |
| α | 90° |
| β | 108.24 ± 0.05° |
| γ | 90° |
| Cell volume | 3920 ± 4 Å3 |
| Cell temperature | 293 K |
| Ambient diffraction temperature | 293 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.14 |
| Residual factor for significantly intense reflections | 0.084 |
| Weighted residual factors for all reflections | 0.121 |
| Weighted residual factors for all reflections included in the refinement | 0.099 |
| Goodness-of-fit parameter for all reflections | 1.084 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.333 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176432 (current) | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
4300191.cif |
| 120081 | 2014-07-12 | Adding DOIs to range 4/30 structures. | 4300191.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4300191.cif |
| 19562 | 2011-05-20 | cif/4 Updating CIFs and SQL entries with data downloaded from Issue 6 of Inorg. Chem. 2000 |
4300191.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. |
4300191.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. |
4300191.cif |
| 125 | 2008-02-18 | 15 CIFs fixed. File 4062201.cif seems truncated at the middle of the anisotropic coefficient list. Nevertheless, as essential information (i.e. coordinates) is present, the entry may be kept. |
4300191.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/' |
4300191.cif |
| 14 | 2008-01-14 | Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files. |
4300191.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. |
4300191.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) |
4300191.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.