Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4123368
Preview
| Coordinates | 4123368.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | brines08_b |
|---|---|
| Chemical name | brines08_b |
| Formula | C54 H112 F18 Fe4 N16 O25 S6 |
| Calculated formula | C54 H112 F18 Fe4 N16 O25 S6 |
| Title of publication | Water-Soluble Fe(II)-H2O Complex with a Weak O-H Bond Transfers a Hydrogen Atom via an Observable Monomeric Fe(III)-OH. |
| Authors of publication | Brines, Lisa M.; Coggins, Michael K.; Poon, Penny Chaau Yan; Toledo, Santiago; Kaminsky, Werner; Kirk, Martin L.; Kovacs, Julie A. |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2015 |
| Journal volume | 137 |
| Journal issue | 6 |
| Pages of publication | 2253 - 2264 |
| a | 20.564 ± 0.0005 Å |
| b | 13.042 ± 0.0004 Å |
| c | 18.436 ± 0.0007 Å |
| α | 90° |
| β | 111.117 ± 0.001° |
| γ | 90° |
| Cell volume | 4612.4 ± 0.3 Å3 |
| Cell temperature | 130 ± 2 K |
| Ambient diffraction temperature | 130 ± 2 K |
| Number of distinct elements | 7 |
| 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 | 0.2041 |
| Residual factor for significantly intense reflections | 0.0655 |
| Weighted residual factors for significantly intense reflections | 0.1418 |
| Weighted residual factors for all reflections included in the refinement | 0.176 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.982 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179035 (current) | 2016-03-22 | cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/33. |
4123368.cif |
| 171491 | 2015-12-13 | cif/ (antanas@echidna.ibt.lt) Removing surrounding qoutes ("'") from the _chemical_name_systematic tag values in multiple entries in range 4. |
4123368.cif |
| 132896 | 2015-03-04 | cif/ Updating files of 4123366, 4123367, 4123368 Original log message: Adding full bibliography for 4123366--4123368.cif. |
4123368.cif |
| 130592 | 2015-02-04 | cif/ Adding structures of 4123368 via cif-deposit CGI script. |
4123368.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.