Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4503945
Preview
| Coordinates | 4503945.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C36 H48 Cl6 Cu7 N24 O4 |
|---|---|
| Calculated formula | C36 H44 Cl6 Cu7 N24 O4 |
| SMILES | c1cc[n]2n1[Cu]1([n]3ccc[nH]3)[OH]3[Cu]2(n2ccc[n]2[Cu]3(n2ccc[n]12)([n]1[nH]ccc1)[OH2])(Cl)Cl.Cl[Cu]([n]1ccc[nH]1)(Cl)[n]1ccc[nH]1.c1cc[n]2n1[Cu]1([n]3cccn3[Cu]3([n]4cccn4[Cu]2([OH]13)(Cl)Cl)([n]1[nH]ccc1)[OH2])[n]1ccc[nH]1 |
| Title of publication | The Different Supramolecular Arrangements of the Triangular [Cu3(μ3-OH)(μ-pz)3]2+(pz = Pyrazolate) Secondary Building Units. Synthesis of a Coordination Polymer with Permanent Hexagonal Channels |
| Authors of publication | Casarin, Maurizio; Cingolani, Augusto; Di Nicola, Corrado; Falcomer, Daniele; Monari, Magda; Pandolfo, Luciano; Pettinari, Claudio |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2007 |
| Journal volume | 7 |
| Journal issue | 4 |
| Pages of publication | 676 |
| a | 32.743 ± 0.002 Å |
| b | 32.743 ± 0.002 Å |
| c | 13.8177 ± 0.0007 Å |
| α | 90 ± 0.005° |
| β | 90 ± 0.005° |
| γ | 120 ± 0.005° |
| Cell volume | 12829.3 ± 1.4 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 148 |
| Hermann-Mauguin space group symbol | R -3 :H |
| Hall space group symbol | -R 3 |
| Residual factor for all reflections | 0.08 |
| Residual factor for significantly intense reflections | 0.0592 |
| Weighted residual factors for significantly intense reflections | 0.1633 |
| Weighted residual factors for all reflections included in the refinement | 0.1782 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.02 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179574 (current) | 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 4/50/39. |
4503945.cif |
| 120110 | 2014-07-12 | Adding DOIs to range 4/50 structures. | 4503945.cif |
| 44834 | 2012-03-20 | ../uploads/cif-deposit/cod/cif Adding structures of 4503944, 4503945, 4503946 via cif-deposit CGI script. |
4503945.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.