Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1514387
Preview
| Coordinates | 1514387.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C45 H68 Ca Cl2 F3 Fe N4 O15 S4 |
|---|---|
| Calculated formula | C45 H68 Ca Cl2 F3 Fe N4 O15 S4 |
| SMILES | [Fe]1234[OH][Ca]56789([O]=S(=O)(N2CC[N]1(CCN3S(=[O]6)(=O)c1c(cc(cc1C)C)C)CCN4S(=O)(=O)c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)[O]1CC[O]7CC[O]8CC[O]9CC[O]5CC1.S(=O)(=O)([O-])C(F)(F)F.C(Cl)Cl |
| Title of publication | Heterobimetallic Complexes with M(III)-(μ-OH)-M(II) Cores (M(III) = Fe, Mn, Ga; M(II) = Ca, Sr, and Ba): Structural, Kinetic, and Redox Properties. |
| Authors of publication | Park, Young Jun; Cook, Sarah A.; Sickerman, Nathaniel S.; Sano, Yohei; Ziller, Joseph W.; Borovik, A. S. |
| Journal of publication | Chemical science (Royal Society of Chemistry : 2010) |
| Year of publication | 2013 |
| Journal volume | 4 |
| Journal issue | 2 |
| Pages of publication | 717 - 726 |
| a | 14.2376 ± 0.0005 Å |
| b | 14.5557 ± 0.0005 Å |
| c | 16.0245 ± 0.0006 Å |
| α | 112.035 ± 0.0004° |
| β | 96.1392 ± 0.0004° |
| γ | 107.982 ± 0.0004° |
| Cell volume | 2832.94 ± 0.18 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 9 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.052 |
| Residual factor for significantly intense reflections | 0.0443 |
| Weighted residual factors for significantly intense reflections | 0.1145 |
| Weighted residual factors for all reflections included in the refinement | 0.1201 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.035 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 211332 (current) | 2018-10-05 | cif/ Fixing enumeration values for CIF data items _atom_sites_solution_* using cif_fix_values. Data item relocations and exclusion of CIF comment lines might have occurred due to the usage of cif_filter. |
1514387.cif |
| 176729 | 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 1. |
1514387.cif |
| 130086 | 2015-01-23 | cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ | xargs -i sh -c 'cif_fix_values {} \ | cif_filter --add-cif-header {} \ | sponge {}' |
1514387.cif |
| 110115 | 2014-04-18 | cif/ Adding structures of 1514387, 1514388, 1514389, 1514390, 1514391 via cif-deposit CGI script. |
1514387.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.