Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4507851
Preview
| Coordinates | 4507851.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C12 H22 N2 O20 U2 |
|---|---|
| Calculated formula | C12 H22 N2 O20 U2 |
| SMILES | C1(=O)C(=O)O[U]2(=O)(=O)([OH2])(O1)[O]=C1C(=[O][U]3(=O)(=O)([OH2])(O1)OC(=O)C(=O)O3)O2.C1[NH+]2CC[NH+](CC2)C1.O.O |
| Title of publication | Two Systems of [DabcoH2]2+/[PipH2]2±-Uranyl‒Oxalate Showing Reversible Crystal-to-Crystal Transformations Controlled by the Diammonium/Uranyl/Oxalate Ratios in Aqueous Solutions ([DabcoH2]2+= 1,4-Diazabicyclo-[2.2.2]-octaneH2and [PipH2]2+= PiperazineH2) |
| Authors of publication | Wang, Lu-Hua; Shang, Ran; Zheng, Zhong; Liu, Chun-Li; Wang, Zhe-Ming |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2013 |
| Journal volume | 13 |
| Journal issue | 6 |
| Pages of publication | 2597 |
| a | 20.9389 ± 0.0004 Å |
| b | 9.4763 ± 0.0002 Å |
| c | 14.778 ± 0.0004 Å |
| α | 90° |
| β | 122.969 ± 0.0009° |
| γ | 90° |
| Cell volume | 2460.11 ± 0.1 Å3 |
| Cell temperature | 290 ± 2 K |
| Ambient diffraction temperature | 290 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.05 |
| Residual factor for significantly intense reflections | 0.0267 |
| Weighted residual factors for significantly intense reflections | 0.0468 |
| Weighted residual factors for all reflections included in the refinement | 0.0501 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.921 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 198633 (current) | 2017-07-11 | cod/ (melanie@ameba.ibt.lt) Correcting the '_refine_ls_hydrogen_treatment' data item 'constr' enumeration values with the help of the cif_fix_values script from the cod-tools package revision 5455. The following command was used : cif_fix_values --fix-misspelled src/cod-tools/trunk/data/replacement-values/replacement_values.lst $i | cif_filter --no-exclude-publication-details -h $i | sponge $i A total of 700 files were changed. |
4507851.cif |
| 179614 | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/78. |
4507851.cif |
| 87121 | 2013-07-14 | cif/ Adding structures of 4507849, 4507850, 4507851, 4507852, 4507853 via cif-deposit CGI script. |
4507851.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.