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Information card for entry 1520709
Preview
| Coordinates | 1520709.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C324.95 H223.55 Cu4 N97.65 Na11.5 O115.55 S16 Zn12 |
|---|---|
| Calculated formula | C324.95 H223.55 Cu4 N97.65 Na11.5 O115.55 S16 Zn12 |
| SMILES | [Na+].[Na+].[Na+].[Na+].C(=O)N(C)C.c1cccc2C=[N]3[Zn]456(OC(=N[N]5=Cc5cccc[n]65)c5cc(C6=N[N]7=Cc8cccc[n]8[Zn]897(OC(=N[N]9=Cc7[n]8cccc7)c7cc(C8=N[N]9=Cc%10cccc[n]%10[Zn]%10%119(OC(=N[N]%11=Cc9[n]%10cccc9)c9cc(C(=O)N[N]%10=Cc%11cccc[n]%11[Cu]%11%12%10OC(=N[N]%12=Cc%10[n]%11cccc%10)c%10cc(C(=N3)O4)cc(S(=O)(=O)[O-])c%10)cc(S(=O)(=O)[O-])c9)O8)cc(S(=O)(=O)[O-])c7)O6)cc(S(=O)(=O)[O-])c5)[n]12.O.O.O.O.O.O.O.O.O |
| Title of publication | Mixed valence mono- and hetero-metallic grid catenanes |
| Authors of publication | Giri, Chandan; Topić, Filip; Cametti, Massimo; Rissanen, Kari |
| Journal of publication | Chem. Sci. |
| Year of publication | 2015 |
| Journal volume | 6 |
| Journal issue | 10 |
| Pages of publication | 5712 |
| a | 21.91216 ± 0.00013 Å |
| b | 32.64068 ± 0.00017 Å |
| c | 35.0386 ± 0.0002 Å |
| α | 90° |
| β | 98.2694 ± 0.0006° |
| γ | 90° |
| Cell volume | 24800 ± 0.2 Å3 |
| Cell temperature | 123 ± 0.1 K |
| Ambient diffraction temperature | 123 ± 0.1 K |
| Number of distinct elements | 8 |
| Space group number | 7 |
| Hermann-Mauguin space group symbol | P 1 n 1 |
| Hall space group symbol | P -2yac |
| Residual factor for all reflections | 0.0699 |
| Residual factor for significantly intense reflections | 0.0663 |
| Weighted residual factors for significantly intense reflections | 0.1866 |
| Weighted residual factors for all reflections included in the refinement | 0.1937 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.037 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176429 (current) | 2016-02-13 | cif/ (antanas@kurmis) Replacing _cod_chemical_formula_sum_orig tag with _cod_original_formula_sum tag in multiple entries since the replaced tag is deprecated according to the COD CIF dictionary. |
1520709.cif |
| 170935 | 2015-12-09 | cif/ Updating files of 1520709, 1520710, 1520711, 1520712 Original log message: Adding full bibliography for 1520709--1520712.cif. |
1520709.cif |
| 139832 | 2015-07-01 | cif/ Adding structures of 1520709, 1520710, 1520711, 1520712 via cif-deposit CGI script. |
1520709.cif |
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Users of the data should acknowledge the original authors of the
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