Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4511733
Preview
| Coordinates | 4511733.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C36 H18 Cu6 N6 O12 S6 |
|---|---|
| Calculated formula | C36 H18 Cu6 N6 O12 S6 |
| SMILES | c12c(ccc[n]1[Cu]13456[S]7c8c(ccc[n]8[Cu]89%10%111[S]2[Cu]12%126%11[n]6c([S]3[Cu]3%11%134%12[n]4c(c(ccc4)C(=O)[O-])[S]1[Cu]1492%11[n]2c(c(ccc2)C(=O)[O-])[S]3[Cu]57%10%134[n]2c([S]81)c(ccc2)C(=O)[O-])c(ccc6)C(=O)[O-])C(=O)[O-])C(=O)[O-] |
| Title of publication | Stepwise Crystallization: Illustrative Examples of the Use of Metalloligands [Cu6(mna)6]6‒and [Ag6(Hmna)2(mna)4]4‒(H2mna= 2-Mercapto Nicotinic Acid) in the Formation of Heterometallic Two- and Three-Dimensional Assemblies withbrucite,pcu, andsqlTopologies |
| Authors of publication | Kundu, Tanaya; Jana, Ajay Kumar; Natarajan, Srinivasan |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2014 |
| Journal volume | 14 |
| Journal issue | 9 |
| Pages of publication | 4531 |
| a | 12.3691 ± 0.0005 Å |
| b | 12.3715 ± 0.0009 Å |
| c | 15.6775 ± 0.0011 Å |
| α | 90.07 ± 0.006° |
| β | 113.174 ± 0.005° |
| γ | 119.983 ± 0.006° |
| Cell volume | 1850.4 ± 0.3 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1019 |
| Residual factor for significantly intense reflections | 0.0668 |
| Weighted residual factors for significantly intense reflections | 0.1901 |
| Weighted residual factors for all reflections included in the refinement | 0.2189 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.976 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179664 (current) | 2016-03-24 | cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/17. |
4511733.cif |
| 122863 | 2014-09-06 | cif/ Updating files of 4511733, 4511734, 4511735, 4511736 Original log message: Adding full bibliography for 4511733--4511736.cif. |
4511733.cif |
| 121003 | 2014-08-01 | cif/ Adding structures of 4511733, 4511734, 4511735, 4511736 via cif-deposit CGI script. |
4511733.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.