Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4100955
Preview
| Coordinates | 4100955.cif |
|---|
| Formula | C36 H40 Cl Mn3 N8 O14 |
|---|---|
| Calculated formula | C30 H30 Cl7 Mn3 N6 O14 |
| SMILES | [Mn]1234567[Mn]89%10%11([Mn]%121([n]1ccccc1C(=[N]%12O2)C)(O[N]9=C(c1[n]8cccc1)C)(OC(=[O]6)C)(OC(=[O]%10)C)[O]7%11)(O[N]4=C(c1[n]3cccc1)C)OC(=[O]5)C.Cl(=O)(=O)(=O)[O-].C(Cl)Cl.C(Cl)Cl.C(Cl)Cl |
| Authors of publication | Li, Lei; Narducci Sarjeant, Amy A.; Vance, Michael A.; Zakharov, Lev. N.; Rheingold, Arnold L.; Solomon, Edward I.; Karlin, Kenneth D. |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2005 |
| a | 12.986 ± 0.005 Å |
| b | 14.978 ± 0.006 Å |
| c | 23.15 ± 0.01 Å |
| α | 90° |
| β | 93.82 ± 0.02° |
| γ | 90° |
| Cell volume | 4493 ± 3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 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 |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178755 (current) | 2016-03-21 | cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/09. |
4100955.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4100955.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. |
4100955.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. |
4100955.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/' |
4100955.cif |
| 14 | 2008-01-14 | Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files. |
4100955.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. |
4100955.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) |
4100955.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.