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Information card for entry 4112764
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| Coordinates | 4112764.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | CpsIrdmpmCl |
|---|---|
| Chemical name | [Cp*Ir(dmpm)Cl][BArF4] |
| Formula | C39 H29 B Cl F20 Ir P2 |
| Calculated formula | C39 H29 B Cl F20 Ir P2 |
| SMILES | [Ir]12345(Cl)([P](C[P]1(C)C)(C)C)[c]1([c]2(C)[c]4([c]5([c]31C)C)C)C.Fc1c(c(F)c(c(F)c1F)[B-](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)F |
| Title of publication | Synthesis and Properties of Compressed Dihydride Complexes of Iridium: Theoretical and Spectroscopic Investigations |
| Authors of publication | Ricard Gelabert; Miquel Moreno; José M. Lluch; Agustí Lledós; Vincent Pons; Michael D. Heinekey |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2004 |
| Journal volume | 126 |
| Pages of publication | 8813 - 8822 |
| a | 11.562 ± 0.0004 Å |
| b | 12.244 ± 0.0005 Å |
| c | 15.14 ± 0.0008 Å |
| α | 74.269 ± 0.0018° |
| β | 80.129 ± 0.0015° |
| γ | 84.017 ± 0.004° |
| Cell volume | 2028.71 ± 0.15 Å3 |
| Cell temperature | 130 ± 2 K |
| Ambient diffraction temperature | 130 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0811 |
| Residual factor for significantly intense reflections | 0.0545 |
| Weighted residual factors for significantly intense reflections | 0.1101 |
| Weighted residual factors for all reflections included in the refinement | 0.1191 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.997 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178898 (current) | 2016-03-22 | cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/27. |
4112764.cif |
| 171491 | 2015-12-13 | cif/ (antanas@echidna.ibt.lt) Removing surrounding qoutes ("'") from the _chemical_name_systematic tag values in multiple entries in range 4. |
4112764.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4112764.cif |
| 65177 | 2012-09-05 | cif/ Adding structures of 4112764 via cif-deposit CGI script. |
4112764.cif |
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Users of the data should acknowledge the original authors of the
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