Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2018090
Preview
| Coordinates | 2018090.cif |
|---|---|
| Structure factors | 2018090.hkl |
| Original IUCr paper | HTML |
| Chemical name | Bis[(4,7,13,16,21,24-hexaoxa-1,10-diazabicyclo[8.8.8]hexacosane)potassium(+)] pentacarbonylchromate(2-) ethylenediamine monosolvate |
|---|---|
| Formula | C43 H80 Cr K2 N6 O17 |
| Calculated formula | C43 H80 Cr K2 N6 O17 |
| SMILES | [Cr](C#[O])(C#[O])(C#[O])(C#[O])C#[O].[K]1234567[O]8CC[N]96CC[O]3CC[O]2CC[N]7(CC[O]1CC8)CC[O]4CC[O]5CC9.[K]1234567[O]8CC[N]96CC[O]3CC[O]2CC[N]7(CC[O]1CC8)CC[O]5CC[O]4CC9.NCCN |
| Title of publication | The pentacoordinated [Cr(CO)~5~]^2{-^} dianion in [2,2,2-crypt-K]~2~[Cr(CO)~5~] ethylenediamine monosolvate |
| Authors of publication | Zhai, Jun; Xu, Li |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 6 |
| Pages of publication | m202 - m204 |
| a | 11.034 ± 0.003 Å |
| b | 11.741 ± 0.004 Å |
| c | 12.818 ± 0.003 Å |
| α | 63.883 ± 0.007° |
| β | 66.841 ± 0.01° |
| γ | 86.82 ± 0.013° |
| Cell volume | 1356.9 ± 0.7 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 1 |
| Hermann-Mauguin space group symbol | P 1 |
| Hall space group symbol | P 1 |
| Residual factor for all reflections | 0.0838 |
| Residual factor for significantly intense reflections | 0.0475 |
| Weighted residual factors for significantly intense reflections | 0.104 |
| Weighted residual factors for all reflections included in the refinement | 0.1202 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.958 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180849 (current) | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/80. |
2018090.cif 2018090.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2018090.cif 2018090.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2018090.cif 2018090.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. | 2018090.cif 2018090.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2018090.cif 2018090.hkl |
| 22560 | 2011-07-04 | hkl/ Adding Fobs files for the recent IUCr data deposition. |
2018090.cif 2018090.hkl |
| 22193 | 2011-07-04 | ../uploads/cif-deposit/cod/cif Adding structures of 2018090 via cif-deposit CGI script. |
2018090.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.