Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2233224
Preview
| Coordinates | 2233224.cif |
|---|---|
| Structure factors | 2233224.hkl |
| Original IUCr paper | HTML |
| Chemical name | Bis(μ- ferrocenecarboxylato)bis[aquabis(ferrocenecarboxylato)methanolerbium(III)] methanol disolvate |
|---|---|
| Formula | C70 H74 Er2 Fe6 O18 |
| Calculated formula | C70 H74 Er2 Fe6 O18 |
| SMILES | C1([c]23[cH]4[cH]5[cH]6[cH]2[Fe]27893456[cH]3[cH]2[cH]7[cH]8[cH]93)[O]2[Er]34([O]=C([c]56[cH]7[cH]8[cH]9[cH]5[Fe]5%10%11%126789[cH]6[cH]5[cH]%10[cH]%11[cH]%126)O4)(OC(=O)[c]45[cH]6[cH]7[cH]8[cH]4[Fe]49%10%115678[cH]5[cH]4[cH]9[cH]%10[cH]%115)([OH2])([OH]C)[O](C([c]45[cH]6[cH]7[cH]8[cH]4[Fe]49%10%115678[cH]5[cH]4[cH]9[cH]%10[cH]%115)=[O]3)[Er]32([O]=1)([O]=C([c]12[cH]4[cH]5[cH]6[cH]1[Fe]17892456[cH]2[cH]1[cH]7[cH]8[cH]92)O3)(OC(=O)[c]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]1[cH]6[cH]7[cH]82)([OH2])[OH]C.OC.OC |
| Title of publication | Bis(μ-ferrocenecarboxylato)bis[aquabis(ferrocenecarboxylato)methanolerbium(III)] methanol disolvate |
| Authors of publication | Liu, Jianmin; Li, Yuanyuan; Li, Dacheng |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 1 |
| Pages of publication | m6 - m7 |
| a | 12.0562 ± 0.0014 Å |
| b | 12.115 ± 0.003 Å |
| c | 13.3198 ± 0.0017 Å |
| α | 80.773 ± 0.002° |
| β | 74.889 ± 0.001° |
| γ | 66.153 ± 0.001° |
| Cell volume | 1714.6 ± 0.5 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0489 |
| Residual factor for significantly intense reflections | 0.0326 |
| Weighted residual factors for significantly intense reflections | 0.0705 |
| Weighted residual factors for all reflections included in the refinement | 0.0809 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.999 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181254 (current) | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/32. |
2233224.cif 2233224.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2233224.cif 2233224.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2233224.cif 2233224.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2233224.cif 2233224.hkl |
| 34292 | 2012-02-14 | hkl/ Adding Fobs data for the recently deposited IUCr structures. |
2233224.cif 2233224.hkl |
| 32283 | 2012-02-08 | ../uploads/cif-deposit/cod/cif Adding structures of 2233224 via cif-deposit CGI script. |
2233224.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.