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Information card for entry 4510647
Preview
| Coordinates | 4510647.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | Poly[diaqua(mu3-isophthalato-kO:kO':k2O'',O''')(mu3-isophthalato-kO:kO':kO'') (mu-9-methyladenine-kN1:kN7)dicopper(II)‒water (1/1.5)] |
|---|---|
| Formula | C22 H22 Cu2 N5 O11.5 |
| Calculated formula | C22 H19 Cu2 N5 O11.5 |
| Title of publication | Structural Diversity in a Copper(II)/Isophthalato/9-Methyladenine System. From One- to Three-Dimensional Metal-Biomolecule Frameworks |
| Authors of publication | Pérez-Yáñez, Sonia; Beobide, Garikoitz; Castillo, Oscar; Cepeda, Javier; Luque, Antonio; Román, Pascual |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2013 |
| Journal volume | 13 |
| Journal issue | 7 |
| Pages of publication | 3057 |
| a | 9.236 ± 0.0004 Å |
| b | 12.465 ± 0.0007 Å |
| c | 23.213 ± 0.0009 Å |
| α | 90.297 ± 0.004° |
| β | 96.642 ± 0.004° |
| γ | 104.656 ± 0.004° |
| Cell volume | 2566.5 ± 0.2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0939 |
| Residual factor for significantly intense reflections | 0.0614 |
| Weighted residual factors for significantly intense reflections | 0.1566 |
| Weighted residual factors for all reflections included in the refinement | 0.1736 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.951 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 194590 (current) | 2017-03-29 | cif/4/51/06/ (antanas@echidna.ibt.lt) Replacing the "–" substring with the "--" substring in the _chemical_name_systematic data items value in entries 4510645, 4510646, 4510647. |
4510647.cif |
| 179653 | 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 4/51/06. |
4510647.cif |
| 113100 | 2014-05-08 | cif/ Adding structures of 4510643, 4510644, 4510645, 4510646, 4510647 via cif-deposit CGI script. |
4510647.cif |
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Users of the data should acknowledge the original authors of the
structural data.