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Information card for entry 7020937
Preview
| Coordinates | 7020937.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C90 H99 Cl6 F18 Ir6 N12 O9 P3 |
|---|---|
| Calculated formula | C90 H96 Cl6 F18 Ir6 N12 O9 P3 |
| SMILES | [P](F)(F)(F)(F)(F)[F-].[n]12c3c4[n]5c(O[Ir]67895([OH2])[c]5([c]6([c]7([c]8([c]95C)C)C)C)C)[n](c3nc3cc(c(cc13)Cl)Cl)[Ir]13567([c]8([c]1([c]3([c]5([c]68C)C)C)C)C)[n]1c3c([n]5c(O[Ir]689%105([OH2])[c]5([c]6([c]8([c]9([c]%105C)C)C)C)C)[n](c3nc3cc(c(cc13)Cl)Cl)[Ir]13568([c]9([c]1([c]3([c]5([c]69C)C)C)C)C)[n]1c3c([n]5c(O[Ir]69%10%115([OH2])[c]5([c]6([c]9([c]%10([c]%115C)C)C)C)C)[n]([Ir]569%102(O4)[c]2([c]5([c]6([c]9([c]%102C)C)C)C)C)c3nc2cc(c(cc12)Cl)Cl)O8)O7.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-] |
| Title of publication | A triangular prismatic hexanuclear iridium(iii) complex bridged by flavin analogues showing reversible redox processes. |
| Authors of publication | Inui, Yuji; Shiro, Motoo; Kusukawa, Takahiro; Fukuzumi, Shunichi; Kojima, Takahiko |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2013 |
| Journal volume | 42 |
| Journal issue | 8 |
| Pages of publication | 2773 - 2778 |
| a | 16.0783 ± 0.0006 Å |
| b | 16.0783 ± 0.0006 Å |
| c | 74.528 ± 0.006 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 16685.2 ± 1.6 Å3 |
| Cell temperature | 123 K |
| Ambient diffraction temperature | 123 K |
| Number of distinct elements | 8 |
| Space group number | 161 |
| Hermann-Mauguin space group symbol | R 3 c :H |
| Hall space group symbol | R 3 -2"c |
| Residual factor for significantly intense reflections | 0.0965 |
| Weighted residual factors for all reflections included in the refinement | 0.2415 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.092 |
| Diffraction radiation wavelength | 1.54187 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179914 (current) | 2016-03-25 | cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/09. |
7020937.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7020937.cif |
| 73719 | 2013-02-21 | cif/ Adding structures of 7020937 via cif-deposit CGI script. |
7020937.cif |
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Users of the data should acknowledge the original authors of the
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