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Information card for entry 4510096
Preview
| Coordinates | 4510096.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C114 H162 Cu6 N30 O48 |
|---|---|
| Calculated formula | C114 H144 Cu6 N30 O48 |
| SMILES | [N]12(CC(=O)O[Cu]32([n]2c(N)nc(cc2)N)[O]=C(C1)O[Cu]12([N](CC(=O)O1)(CC(=[O]2)O[Cu]12([N](CC(=O)O1)(CC(=[O]2)O3)Cc1cccc2ccccc12)[n]1c(N)nc(cc1)N)Cc1cccc2ccccc12)[n]1c(N)nc(cc1)N)Cc1cccc2c1cccc2.[N]12(CC(=O)O[Cu]2([OH2])([n]2c(N)nc(cc2)N)OC(=O)C1)Cc1cccc2ccccc12.O.O.O.O.O.O.O.[N]12(CC(=O)O[Cu]2([OH2])([n]2c(N)nc(cc2)N)OC(=O)C1)Cc1cccc2ccccc12.[N]12(CC(=O)O[Cu]2([OH2])([n]2c(N)nc(cc2)N)OC(=O)C1)Cc1cccc2ccccc12.O.O.O.O.O.O.O.O.O.O.O.O.O.O |
| Title of publication | Cocrystallization of Mononuclear and Trinuclear Metallacycle Molecules from an Aqueous Mixed-Ligand Copper(II) Solution |
| Authors of publication | El Bakkali, Hanan; Choquesillo-Lazarte, Duane; Domínguez-Martín, Alicia; Pérez-Toro, M. Inmaculada; Lezama, L.; González-Pérez, Josefa M.; Castiñeiras, Alfonso; Niclós-Gutiérrez, Juan |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2014 |
| Journal volume | 14 |
| Journal issue | 3 |
| Pages of publication | 889 |
| a | 20.852 ± 0.003 Å |
| b | 20.852 ± 0.003 Å |
| c | 56.734 ± 0.019 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 21363 ± 8 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 148 |
| Hermann-Mauguin space group symbol | R -3 :H |
| Hall space group symbol | -R 3 |
| Residual factor for all reflections | 0.1164 |
| Residual factor for significantly intense reflections | 0.0674 |
| Weighted residual factors for significantly intense reflections | 0.1713 |
| Weighted residual factors for all reflections included in the refinement | 0.1953 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.992 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179647 (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 4/51/00. |
4510096.cif |
| 106326 | 2014-03-15 | cif/ Adding structures of 4510096 via cif-deposit CGI script. |
4510096.cif |
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Users of the data should acknowledge the original authors of the
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